CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103463_p7 (3566)

Formula C₄₃H₆₈N₅O₆

MW 751.04

InChIKey ZCTACFQVPLBIDT-BDWNPOIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 122

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 125

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.57

logP 5.2409

PSA 146.7

MR 218.885

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.62525

PM7_Total_Energy_ev -8898.93355

PM7_Electronic_Energy_ev -116864.41428

PM7_Dipole_Debye 8.70618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.488

PM7_LUMO_Energy_ev -3.011

PM7_COSMO_Area_square_ang 730.35

PM7_COSMO_Volue_cubic_ang 1010.36

PM7_Electron_Affinity_ev 3.011

PM7_Ionization_Energy_ev 11.488

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -7.2495

PM7_Electronigativity_ev 7.2495

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 6.19974640202902

OPENEYE_Name [(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]-[(1~{S})-1-[[(1~{S},2~{S},4~{S})-1-(cyclohexylmethyl)-2-hydroxy-5-methyl-4-(3-pyridylmethylcarbamoyl)hexyl]carbamoyl]pentyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)[NH2+]C(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCc4cccnc4)C(C)C)O)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCc1cccnc1)C(C)C)O)CC1CCCCC1)[NH2+][C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1

InChI 1/C43H67N5O6/c1-5-6-19-37(46-39(26-33-16-11-8-12-17-33)43(52)48-23-20-35(21-24-48)54-30-53-4)42(51)47-38(25-32-14-9-7-10-15-32)40(49)27-36(31(2)3)41(50)45-29-34-18-13-22-44-28-34/h8,11-13,16-18,22,28,31-32,35-40,46,49H,5-7,9-10,14-15,19-21,23-27,29-30H2,1-4H3,(H,45,50)(H,47,51)/p+1/fC43H68N5O6/h45-47H/q+1

InChI_3D 1S/C43H67N5O6/c1-5-6-19-37(46-39(26-33-16-11-8-12-17-33)43(52)48-23-20-35(21-24-48)54-30-53-4)42(51)47-38(25-32-14-9-7-10-15-32)40(49)27-36(31(2)3)41(50)45-29-34-18-13-22-44-28-34/h8,11-13,16-18,22,28,31-32,35-40,46,49H,5-7,9-10,14-15,19-21,23-27,29-30H2,1-4H3,(H,45,50)(H,47,51)/p+1/t36-,37-,38-,39-,40-/m0/s1

AuxInfo 1/1/N:26,27,28,29,33,34,15,1,16,17,2,3,4,18,19,5,6,7,35,20,21,8,22,23,32,30,36,9,31,37,41,24,10,11,25,39,40,42,38,43,13,14,12,44,46,48,47,45,52,50,51,49,54,53/E:(2,3)(9,10)(11,12)(14,15)(16,17)(20,21)(23,24)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;;;s15;s15;s16;s17;;;s20;s21;s18s19;s20s21;;;;;s10;s11;s24;s26;s33;s34;;;s12s30;s13s36;s14s35;s27s28s39;s32;s36s42;d8s9;s12s22s23;s13s31;s14s42;s38s40;d12;d13;d14;s43;s25s37;s29s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s46;s47;s48;s52;s48;/rC:10.5758,5.2867,0;9.5758,5.291,0;11.0771,4.4213,0;-.8675,.4975,0;9.0719,4.4212,0;10.5732,3.5515,0;;-.8675,1.5027,0;.8675,1.5027,0;9.5681,3.5471,0;.8675,.4975,0;9.4309,1.3152,0;2.5966,-1.505,0;6.6978,.5871,0;5.994,4.9489,0;5.2264,4.3079,0;6.9349,4.6101,0;5.4015,3.3181,0;7.11,3.6202,0;8.5586,-1.9464,0;10.2936,-1.9489,0;8.5601,-.9412,0;10.2951,-.9437,0;6.3442,2.9692,0;9.4254,-2.4452,0;5.558,-3.3753,0;3.826,-3.3728,0;2.4594,-3.7369,0;12.4699,-6.0913,0;9.0668,2.6818,0;1.7328,-.0038,0;5.467,1.4549,0;6.0593,-2.51,0;6.5606,-1.6447,0;7.0618,-.7794,0;3.9632,-1.141,0;11.188,-4.5561,0;8.5656,1.8165,0;3.4619,-2.0063,0;7.5631,.0859,0;2.9607,-2.8716,0;4.9657,.5896,0;4.4645,-.2757,0;0,2.0104,0;9.4283,-.4348,0;2.5981,-.505,0;5.831,.0884,0;8.0643,.9512,0;10.2976,1.8139,0;1.7299,-2.0038,0;6.6992,1.5871,0;3.5992,.2256,0;10.5471,-3.7885,0;11.8289,-5.3237,0;10.8264,5.7193,0;9.327,5.7247,0;11.5771,4.4213,0;-1.3001,.2469,0;8.5719,4.4234,0;10.8239,3.1189,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2434,5.3823,0;5.6112,5.2704,0;4.9771,4.7413,0;4.7565,4.1371,0;7.4349,4.6108,0;7.0205,5.1027,0;4.9015,3.3188,0;5.313,2.826,0;7.3619,3.1883,0;7.5794,3.7924,0;8.3879,-2.4164,0;8.0663,-1.8594,0;10.7863,-1.8633,0;10.4631,-2.4194,0;8.0677,-1.0283,0;8.3879,-.4718,0;10.4686,-.4748,0;10.7872,-1.0323,0;6.728,2.6488,0;9.1038,-2.8281,0;5.9907,-3.626,0;5.1254,-3.1247,0;5.3074,-3.808,0;3.5754,-3.8055,0;4.0766,-2.9402,0;4.2586,-3.6234,0;2.8921,-3.9875,0;2.0268,-3.4862,0;2.2088,-4.1695,0;12.8537,-5.7708,0;12.0861,-6.4117,0;12.7903,-6.4751,0;8.6342,2.9324,0;9.4995,2.4311,0;1.4822,-.4364,0;1.9834,.4289,0;5.8996,1.2043,0;5.0343,1.7056,0;6.4919,-2.7607,0;5.6266,-2.2594,0;6.9932,-1.8954,0;6.1279,-1.3941,0;7.4945,-1.0301,0;6.6292,-.5288,0;3.5306,-.8903,0;4.3959,-1.3916,0;11.5718,-4.2356,0;10.8042,-4.8765,0;8.1329,2.0671,0;3.8946,-2.2569,0;7.9957,-.1648,0;2.528,-2.6209,0;4.5331,.8403,0;4.8971,-.5263,0;3.0315,-.2556,0;5.8303,-.4116,0;7.6317,1.2018,0;3.5999,.7256,0;8.497,.7005,0;

Duplicates CHEMBL103463_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103463_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103463_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103463_p7.sdf

Formula	C₄₃H₆₈N₅O₆
MW	751.04
InChIKey	ZCTACFQVPLBIDT-BDWNPOIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	122
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	125
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.57
logP	5.2409
PSA	146.7
MR	218.885
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.62525
PM7_Total_Energy_ev	-8898.93355
PM7_Electronic_Energy_ev	-116864.41428
PM7_Dipole_Debye	8.70618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.488
PM7_LUMO_Energy_ev	-3.011
PM7_COSMO_Area_square_ang	730.35
PM7_COSMO_Volue_cubic_ang	1010.36
PM7_Electron_Affinity_ev	3.011
PM7_Ionization_Energy_ev	11.488
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-7.2495
PM7_Electronigativity_ev	7.2495
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	6.19974640202902
OPENEYE_Name	[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]-[(1~{S})-1-[[(1~{S},2~{S},4~{S})-1-(cyclohexylmethyl)-2-hydroxy-5-methyl-4-(3-pyridylmethylcarbamoyl)hexyl]carbamoyl]pentyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)[NH2+]C(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCc4cccnc4)C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCc1cccnc1)C(C)C)O)CC1CCCCC1)[NH2+][C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C43H67N5O6/c1-5-6-19-37(46-39(26-33-16-11-8-12-17-33)43(52)48-23-20-35(21-24-48)54-30-53-4)42(51)47-38(25-32-14-9-7-10-15-32)40(49)27-36(31(2)3)41(50)45-29-34-18-13-22-44-28-34/h8,11-13,16-18,22,28,31-32,35-40,46,49H,5-7,9-10,14-15,19-21,23-27,29-30H2,1-4H3,(H,45,50)(H,47,51)/p+1/fC43H68N5O6/h45-47H/q+1
InChI_3D	1S/C43H67N5O6/c1-5-6-19-37(46-39(26-33-16-11-8-12-17-33)43(52)48-23-20-35(21-24-48)54-30-53-4)42(51)47-38(25-32-14-9-7-10-15-32)40(49)27-36(31(2)3)41(50)45-29-34-18-13-22-44-28-34/h8,11-13,16-18,22,28,31-32,35-40,46,49H,5-7,9-10,14-15,19-21,23-27,29-30H2,1-4H3,(H,45,50)(H,47,51)/p+1/t36-,37-,38-,39-,40-/m0/s1
AuxInfo	1/1/N:26,27,28,29,33,34,15,1,16,17,2,3,4,18,19,5,6,7,35,20,21,8,22,23,32,30,36,9,31,37,41,24,10,11,25,39,40,42,38,43,13,14,12,44,46,48,47,45,52,50,51,49,54,53/E:(2,3)(9,10)(11,12)(14,15)(16,17)(20,21)(23,24)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;;;s15;s15;s16;s17;;;s20;s21;s18s19;s20s21;;;;;s10;s11;s24;s26;s33;s34;;;s12s30;s13s36;s14s35;s27s28s39;s32;s36s42;d8s9;s12s22s23;s13s31;s14s42;s38s40;d12;d13;d14;s43;s25s37;s29s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s46;s47;s48;s52;s48;/rC:10.5758,5.2867,0;9.5758,5.291,0;11.0771,4.4213,0;-.8675,.4975,0;9.0719,4.4212,0;10.5732,3.5515,0;;-.8675,1.5027,0;.8675,1.5027,0;9.5681,3.5471,0;.8675,.4975,0;9.4309,1.3152,0;2.5966,-1.505,0;6.6978,.5871,0;5.994,4.9489,0;5.2264,4.3079,0;6.9349,4.6101,0;5.4015,3.3181,0;7.11,3.6202,0;8.5586,-1.9464,0;10.2936,-1.9489,0;8.5601,-.9412,0;10.2951,-.9437,0;6.3442,2.9692,0;9.4254,-2.4452,0;5.558,-3.3753,0;3.826,-3.3728,0;2.4594,-3.7369,0;12.4699,-6.0913,0;9.0668,2.6818,0;1.7328,-.0038,0;5.467,1.4549,0;6.0593,-2.51,0;6.5606,-1.6447,0;7.0618,-.7794,0;3.9632,-1.141,0;11.188,-4.5561,0;8.5656,1.8165,0;3.4619,-2.0063,0;7.5631,.0859,0;2.9607,-2.8716,0;4.9657,.5896,0;4.4645,-.2757,0;0,2.0104,0;9.4283,-.4348,0;2.5981,-.505,0;5.831,.0884,0;8.0643,.9512,0;10.2976,1.8139,0;1.7299,-2.0038,0;6.6992,1.5871,0;3.5992,.2256,0;10.5471,-3.7885,0;11.8289,-5.3237,0;10.8264,5.7193,0;9.327,5.7247,0;11.5771,4.4213,0;-1.3001,.2469,0;8.5719,4.4234,0;10.8239,3.1189,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2434,5.3823,0;5.6112,5.2704,0;4.9771,4.7413,0;4.7565,4.1371,0;7.4349,4.6108,0;7.0205,5.1027,0;4.9015,3.3188,0;5.313,2.826,0;7.3619,3.1883,0;7.5794,3.7924,0;8.3879,-2.4164,0;8.0663,-1.8594,0;10.7863,-1.8633,0;10.4631,-2.4194,0;8.0677,-1.0283,0;8.3879,-.4718,0;10.4686,-.4748,0;10.7872,-1.0323,0;6.728,2.6488,0;9.1038,-2.8281,0;5.9907,-3.626,0;5.1254,-3.1247,0;5.3074,-3.808,0;3.5754,-3.8055,0;4.0766,-2.9402,0;4.2586,-3.6234,0;2.8921,-3.9875,0;2.0268,-3.4862,0;2.2088,-4.1695,0;12.8537,-5.7708,0;12.0861,-6.4117,0;12.7903,-6.4751,0;8.6342,2.9324,0;9.4995,2.4311,0;1.4822,-.4364,0;1.9834,.4289,0;5.8996,1.2043,0;5.0343,1.7056,0;6.4919,-2.7607,0;5.6266,-2.2594,0;6.9932,-1.8954,0;6.1279,-1.3941,0;7.4945,-1.0301,0;6.6292,-.5288,0;3.5306,-.8903,0;4.3959,-1.3916,0;11.5718,-4.2356,0;10.8042,-4.8765,0;8.1329,2.0671,0;3.8946,-2.2569,0;7.9957,-.1648,0;2.528,-2.6209,0;4.5331,.8403,0;4.8971,-.5263,0;3.0315,-.2556,0;5.8303,-.4116,0;7.6317,1.2018,0;3.5999,.7256,0;8.497,.7005,0;
Duplicates	CHEMBL103463_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103463_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103463_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103463_p7.sdf