CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188520_p7 (2530507)

Formula C₄₆H₇₅N₆O₈

MW 840.13

InChIKey GFBHFULEVXRCNR-BMQKPHRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 135

Number_Heavy_Atoms 60

Number_Rings 4

Number_Bonds 138

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 14

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.96

logP 3.4627

PSA 151.26

MR 242.595

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.65818

PM7_Total_Energy_ev -10135.57673

PM7_Electronic_Energy_ev -147910.55144

PM7_Dipole_Debye 30.4628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.044

PM7_LUMO_Energy_ev -3.827

PM7_COSMO_Area_square_ang 723.81

PM7_COSMO_Volue_cubic_ang 1130.99

PM7_Electron_Affinity_ev 3.827

PM7_Ionization_Energy_ev 10.044

PM7_Energy_Gap_ev 6.217

PM7_Global_Hardness_ev 3.1085

PM7_Global_Softness_ev 0.32169856844137046

PM7_Chemical_Potential_ev -6.9355

PM7_Electronigativity_ev 6.9355

PM7_Back_Donation_Energy_ev -0.777125

PM7_Electrophilicity_ev 7.737037196396976

OPENEYE_Name [(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[[(1~{S})-1-benzyl-2-[(1~{S},4~{R})-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-2-oxo-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium

SMILES c1ccc(cc1)CC(C(=O)N2C3C=CC(O2)CC3)NC(=O)C(C)C(C4CCCN4C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH+](C)C)C)OC)OC

Canonical_SMILES CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)N1O[C@H]2CC[C@@H]1C=C2)Cc1ccccc1)C)OC)OC)C

InChI 1/C46H74N6O8/c1-13-30(6)41(50(10)46(57)39(28(2)3)48-44(55)40(29(4)5)49(8)9)37(58-11)27-38(53)51-25-17-20-36(51)42(59-12)31(7)43(54)47-35(26-32-18-15-14-16-19-32)45(56)52-33-21-23-34(60-52)24-22-33/h14-16,18-19,21,23,28-31,33-37,39-42H,13,17,20,22,24-27H2,1-12H3,(H,47,54)(H,48,55)/p+1/fC46H75N6O8/h47-49H/q+1

InChI_3D 1S/C46H74N6O8/c1-13-30(6)41(50(10)46(57)39(28(2)3)48-44(55)40(29(4)5)49(8)9)37(58-11)27-38(53)51-25-17-20-36(51)42(59-12)31(7)43(54)47-35(26-32-18-15-14-16-19-32)45(56)52-33-21-23-34(60-52)24-22-33/h14-16,18-19,21,23,28-31,33-37,39-42H,13,17,20,22,24-27H2,1-12H3,(H,47,54)(H,48,55)/p+1/t30-,31+,33-,34+,35-,36-,37+,39-,40-,41-,42+/m0/s1

AuxInfo 1/1/N:22,26,27,24,25,28,23,30,31,29,33,32,36,1,2,3,14,4,5,17,7,15,8,16,18,34,35,43,42,44,38,6,19,20,37,21,46,9,40,39,45,41,11,12,10,13,49,50,52,51,47,48,53,55,56,54,57,60,59,58/E:(2,3)(4,5)(8,9)(15,16)(18,19)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;;;;s15;s14;s14;s7s15;s8s16;s17;;;;;;;;;;;;;s6;s9;s22;s10s34;s11s23;s12;s13;s21s38;s24s25s39;s26s27s40;s28s36;s44;s35s45;s9s18s21;s10s19;s11s37;s12s40;s13s29s45;s30s31s39;d9;d10;d11;d12;d13;s20s48;s32s41;s33s46;s1;s2;s3;s4;s5;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s49;s50;s52;/rC:4.0556,-6.512,0;3.1478,-6.0927,0;4.8761,-5.9403,0;3.0595,-5.0913,0;4.7878,-4.9389,0;3.879,-4.5094,0;;0,1.4031,0;7.6089,-1.2543,0;3.5496,-.7739,0;5.2077,-2.501,0;10.2696,-4.3926,0;11.5947,-2.3986,0;6.5554,1.113,0;2.422,0,0;2.422,1.4031,0;5.736,.5371,0;7.3535,.5105,0;1.211,-.6945,0;1.211,2.1119,0;6.0282,-.4209,0;13.5844,-.7118,0;6.2917,-3.4093,0;8.1874,-3.5775,0;7.2819,-4.6639,0;12.7715,-4.3,0;11.866,-5.3863,0;11.5021,.1033,0;9.8698,-2.5552,0;8.3682,-5.5693,0;9.4545,-6.4748,0;4.1238,-1.5927,0;9.4199,.9184,0;3.7253,-2.7662,0;8.6048,-1.1639,0;12.5884,-.8022,0;3.6375,-1.77,0;6.2039,-2.4131,0;9.2737,-4.483,0;11.6852,-3.3945,0;6.116,-1.417,0;8.2778,-4.5734,0;11.7756,-4.3904,0;11.5925,-.8926,0;10.5966,-.983,0;9.6007,-1.0735,0;7.0327,-.437,0;1.9631,-.0354,0;4.6336,-1.6822,0;10.6893,-3.4849,0;10.6871,-1.9789,0;9.3641,-5.4789,0;7.1893,-2.162,0;4.3684,-.1998,0;4.7857,-3.4076,0;10.8459,-5.2099,0;12.412,-1.8223,0;1.9913,1.3678,0;5.1199,-1.5048,0;9.5103,-.0776,0;4.0995,-7.0101,0;2.7388,-6.3803,0;5.3291,-6.1519,0;2.6056,-4.8817,0;5.198,-4.6531,0;-.4327,-.2506,0;-.4338,1.6518,0;6.227,1.4901,0;6.8964,1.4787,0;2.9145,.0863,0;2.5921,-.4702,0;2.5949,1.8723,0;2.9142,1.3153,0;5.2758,.3417,0;5.4932,.9742,0;7.6105,.9394,0;7.8073,.3007,0;1.211,-1.1945,0;1.211,2.6119,0;5.5374,-.5163,0;13.5391,-.2138,0;13.6296,-1.2097,0;14.0823,-.6666,0;5.7937,-3.4532,0;6.7898,-3.3653,0;6.3356,-3.9073,0;7.6894,-3.6227,0;8.1422,-3.0796,0;8.6853,-3.5323,0;7.3271,-5.1618,0;7.2367,-4.1659,0;6.7839,-4.7091,0;12.7263,-3.802,0;12.8167,-4.7979,0;13.2694,-4.2548,0;11.368,-5.4315,0;12.364,-5.3411,0;11.9112,-5.8843,0;12.0001,.1485,0;11.0042,.0581,0;11.4569,.6012,0;9.5817,-2.1466,0;10.1579,-2.9638,0;9.4612,-2.8433,0;8.4134,-6.0673,0;7.8703,-5.6145,0;8.323,-5.0714,0;9.9525,-6.4296,0;8.9566,-6.52,0;9.4998,-6.9728,0;4.1677,-2.0907,0;4.0799,-1.0946,0;3.6257,-1.6366,0;9.9179,.9636,0;8.9219,.8731,0;9.3747,1.4163,0;3.2272,-2.8101,0;4.2234,-2.7223,0;8.5596,-.6659,0;8.65,-1.6618,0;12.6337,-1.3002,0;12.5432,-.3043,0;3.1394,-1.814,0;6.702,-2.3692,0;9.2285,-3.9851,0;12.1831,-3.3493,0;6.6141,-1.3731,0;8.323,-5.0714,0;11.2776,-4.4356,0;11.6378,-1.3906,0;10.5514,-.4851,0;9.6459,-1.5714,0;4.8446,-1.2289,0;10.4011,-3.0763,0;9.8621,-5.4337,0;

Duplicates CHEMBL5188520_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188520_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188520_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188520_p7.sdf

Formula	C₄₆H₇₅N₆O₈
MW	840.13
InChIKey	GFBHFULEVXRCNR-BMQKPHRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	135
Number_Heavy_Atoms	60
Number_Rings	4
Number_Bonds	138
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	14
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.96
logP	3.4627
PSA	151.26
MR	242.595
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.65818
PM7_Total_Energy_ev	-10135.57673
PM7_Electronic_Energy_ev	-147910.55144
PM7_Dipole_Debye	30.4628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.044
PM7_LUMO_Energy_ev	-3.827
PM7_COSMO_Area_square_ang	723.81
PM7_COSMO_Volue_cubic_ang	1130.99
PM7_Electron_Affinity_ev	3.827
PM7_Ionization_Energy_ev	10.044
PM7_Energy_Gap_ev	6.217
PM7_Global_Hardness_ev	3.1085
PM7_Global_Softness_ev	0.32169856844137046
PM7_Chemical_Potential_ev	-6.9355
PM7_Electronigativity_ev	6.9355
PM7_Back_Donation_Energy_ev	-0.777125
PM7_Electrophilicity_ev	7.737037196396976
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[[(1~{S})-1-benzyl-2-[(1~{S},4~{R})-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-2-oxo-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2C3C=CC(O2)CC3)NC(=O)C(C)C(C4CCCN4C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH+](C)C)C)OC)OC
Canonical_SMILES	CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)N1O[C@H]2CC[C@@H]1C=C2)Cc1ccccc1)C)OC)OC)C
InChI	1/C46H74N6O8/c1-13-30(6)41(50(10)46(57)39(28(2)3)48-44(55)40(29(4)5)49(8)9)37(58-11)27-38(53)51-25-17-20-36(51)42(59-12)31(7)43(54)47-35(26-32-18-15-14-16-19-32)45(56)52-33-21-23-34(60-52)24-22-33/h14-16,18-19,21,23,28-31,33-37,39-42H,13,17,20,22,24-27H2,1-12H3,(H,47,54)(H,48,55)/p+1/fC46H75N6O8/h47-49H/q+1
InChI_3D	1S/C46H74N6O8/c1-13-30(6)41(50(10)46(57)39(28(2)3)48-44(55)40(29(4)5)49(8)9)37(58-11)27-38(53)51-25-17-20-36(51)42(59-12)31(7)43(54)47-35(26-32-18-15-14-16-19-32)45(56)52-33-21-23-34(60-52)24-22-33/h14-16,18-19,21,23,28-31,33-37,39-42H,13,17,20,22,24-27H2,1-12H3,(H,47,54)(H,48,55)/p+1/t30-,31+,33-,34+,35-,36-,37+,39-,40-,41-,42+/m0/s1
AuxInfo	1/1/N:22,26,27,24,25,28,23,30,31,29,33,32,36,1,2,3,14,4,5,17,7,15,8,16,18,34,35,43,42,44,38,6,19,20,37,21,46,9,40,39,45,41,11,12,10,13,49,50,52,51,47,48,53,55,56,54,57,60,59,58/E:(2,3)(4,5)(8,9)(15,16)(18,19)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;;;;s15;s14;s14;s7s15;s8s16;s17;;;;;;;;;;;;;s6;s9;s22;s10s34;s11s23;s12;s13;s21s38;s24s25s39;s26s27s40;s28s36;s44;s35s45;s9s18s21;s10s19;s11s37;s12s40;s13s29s45;s30s31s39;d9;d10;d11;d12;d13;s20s48;s32s41;s33s46;s1;s2;s3;s4;s5;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s49;s50;s52;/rC:4.0556,-6.512,0;3.1478,-6.0927,0;4.8761,-5.9403,0;3.0595,-5.0913,0;4.7878,-4.9389,0;3.879,-4.5094,0;;0,1.4031,0;7.6089,-1.2543,0;3.5496,-.7739,0;5.2077,-2.501,0;10.2696,-4.3926,0;11.5947,-2.3986,0;6.5554,1.113,0;2.422,0,0;2.422,1.4031,0;5.736,.5371,0;7.3535,.5105,0;1.211,-.6945,0;1.211,2.1119,0;6.0282,-.4209,0;13.5844,-.7118,0;6.2917,-3.4093,0;8.1874,-3.5775,0;7.2819,-4.6639,0;12.7715,-4.3,0;11.866,-5.3863,0;11.5021,.1033,0;9.8698,-2.5552,0;8.3682,-5.5693,0;9.4545,-6.4748,0;4.1238,-1.5927,0;9.4199,.9184,0;3.7253,-2.7662,0;8.6048,-1.1639,0;12.5884,-.8022,0;3.6375,-1.77,0;6.2039,-2.4131,0;9.2737,-4.483,0;11.6852,-3.3945,0;6.116,-1.417,0;8.2778,-4.5734,0;11.7756,-4.3904,0;11.5925,-.8926,0;10.5966,-.983,0;9.6007,-1.0735,0;7.0327,-.437,0;1.9631,-.0354,0;4.6336,-1.6822,0;10.6893,-3.4849,0;10.6871,-1.9789,0;9.3641,-5.4789,0;7.1893,-2.162,0;4.3684,-.1998,0;4.7857,-3.4076,0;10.8459,-5.2099,0;12.412,-1.8223,0;1.9913,1.3678,0;5.1199,-1.5048,0;9.5103,-.0776,0;4.0995,-7.0101,0;2.7388,-6.3803,0;5.3291,-6.1519,0;2.6056,-4.8817,0;5.198,-4.6531,0;-.4327,-.2506,0;-.4338,1.6518,0;6.227,1.4901,0;6.8964,1.4787,0;2.9145,.0863,0;2.5921,-.4702,0;2.5949,1.8723,0;2.9142,1.3153,0;5.2758,.3417,0;5.4932,.9742,0;7.6105,.9394,0;7.8073,.3007,0;1.211,-1.1945,0;1.211,2.6119,0;5.5374,-.5163,0;13.5391,-.2138,0;13.6296,-1.2097,0;14.0823,-.6666,0;5.7937,-3.4532,0;6.7898,-3.3653,0;6.3356,-3.9073,0;7.6894,-3.6227,0;8.1422,-3.0796,0;8.6853,-3.5323,0;7.3271,-5.1618,0;7.2367,-4.1659,0;6.7839,-4.7091,0;12.7263,-3.802,0;12.8167,-4.7979,0;13.2694,-4.2548,0;11.368,-5.4315,0;12.364,-5.3411,0;11.9112,-5.8843,0;12.0001,.1485,0;11.0042,.0581,0;11.4569,.6012,0;9.5817,-2.1466,0;10.1579,-2.9638,0;9.4612,-2.8433,0;8.4134,-6.0673,0;7.8703,-5.6145,0;8.323,-5.0714,0;9.9525,-6.4296,0;8.9566,-6.52,0;9.4998,-6.9728,0;4.1677,-2.0907,0;4.0799,-1.0946,0;3.6257,-1.6366,0;9.9179,.9636,0;8.9219,.8731,0;9.3747,1.4163,0;3.2272,-2.8101,0;4.2234,-2.7223,0;8.5596,-.6659,0;8.65,-1.6618,0;12.6337,-1.3002,0;12.5432,-.3043,0;3.1394,-1.814,0;6.702,-2.3692,0;9.2285,-3.9851,0;12.1831,-3.3493,0;6.6141,-1.3731,0;8.323,-5.0714,0;11.2776,-4.4356,0;11.6378,-1.3906,0;10.5514,-.4851,0;9.6459,-1.5714,0;4.8446,-1.2289,0;10.4011,-3.0763,0;9.8621,-5.4337,0;
Duplicates	CHEMBL5188520_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188520_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188520_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188520_p7.sdf