CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192631_m1_s0_p7 (2535040)

Formula C₄₂H₆₆N₆O₆

MW 751.02

InChIKey JGBMTPSLEKKCGM-BTPXYPIANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 120

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 121

Rotat_Bonds 33

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 6.2

logP 4.7584

PSA 190.14

MR 218.765

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.6429

PM7_Total_Energy_ev -8925.73591

PM7_Electronic_Energy_ev -113367.05904

PM7_Dipole_Debye 9.97884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.802

PM7_LUMO_Energy_ev -4.727

PM7_COSMO_Area_square_ang 762.67

PM7_COSMO_Volue_cubic_ang 1023.92

PM7_Electron_Affinity_ev 4.727

PM7_Ionization_Energy_ev 11.802

PM7_Energy_Gap_ev 7.075

PM7_Global_Hardness_ev 3.5375

PM7_Global_Softness_ev 0.2826855123674912

PM7_Chemical_Potential_ev -8.2645

PM7_Electronigativity_ev 8.2645

PM7_Back_Donation_Energy_ev -0.884375

PM7_Electrophilicity_ev 9.653987314487633

OPENEYE_Name [(5~{R})-5-[[2-[2-allyl-4-[5-allyl-2-[2-[[(1~{S})-5-azaniumyl-1-(butylcarbamoyl)pentyl]amino]-2-oxo-ethoxy]phenyl]phenoxy]acetyl]amino]-6-(butylamino)-6-oxo-hexyl]ammonium

SMILES c1cc(c(cc1c2cc(ccc2OCC(=O)NC(C(=O)NCCCC)CCCC[NH3+])CC=C)CC=C)OCC(=O)NC(C(=O)NCCCC)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@H](C(=O)NCCCC)NC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)N[C@H](C(=O)NCCCC)CCCC[NH3+]

InChI 1/C42H64N6O6/c1-5-9-25-45-41(51)35(17-11-13-23-43)47-39(49)29-53-37-22-20-32(28-33(37)16-8-4)34-27-31(15-7-3)19-21-38(34)54-30-40(50)48-36(18-12-14-24-44)42(52)46-26-10-6-2/h7-8,19-22,27-28,35-36H,3-6,9-18,23-26,29-30,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)/p+2/fC42H66N6O6/h43-48H/q+2

InChI_3D 1S/C42H64N6O6/c1-5-9-25-45-41(51)35(17-11-13-23-43)47-39(49)29-53-37-22-20-32(28-33(37)16-8-4)34-27-31(15-7-3)19-21-38(34)54-30-40(50)48-36(18-12-14-24-44)42(52)46-26-10-6-2/h7-8,19-22,27-28,35-36H,3-6,9-18,23-26,29-30,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)/p+2/t35-,36+/m1/s1

AuxInfo 1/1/N:22,21,13,14,28,27,15,16,32,31,30,29,34,33,23,24,36,35,2,1,4,3,38,37,40,39,6,5,26,25,9,7,10,8,42,41,12,11,18,17,20,19,44,43,46,45,48,47,50,49,52,51,54,53/F:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;;;;;s9s15;s10s16;s17;s18;s21;s22;;;s27;s28;s29;s30;s29;s30;s33;s34;s31;s32;s19s35;s20s36;s37;s38;s19s39;s20s40;s17s41;s18s42;d17;d18;d19;d20;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s44;s44;s45;s46;s47;s48;s43;s44;/rC:-.8675,.4975,0;-.0089,-3.0051,0;-.8675,1.5027,0;.8631,-2.5051,0;.8675,.4975,0;-.872,-1.5,0;;0,-1,0;-.8721,-2.5001,0;.8675,1.5027,0;.872,-1.5,0;0,2.0104,0;-3.4716,-2.9924,0;3.467,1.995,0;-2.6071,-3.4949,0;2.6025,2.4976,0;3.4685,-2.0077,0;-1.7321,4.0104,0;6.0651,-2.5153,0;-3.4641,6.0104,0;10.3908,-4.0281,0;-6.9282,9.0104,0;-1.7396,-2.9975,0;1.735,2.0001,0;2.604,-1.5051,0;-.866,3.5104,0;9.5263,-3.5256,0;-6.0622,8.5104,0;6.2057,-.2837,0;-1.5981,7.2425,0;8.6617,-3.023,0;-5.1962,8.0104,0;6.7083,.5809,0;-1.0981,8.1085,0;5.7031,-1.1482,0;-2.0981,6.3764,0;7.2108,1.4454,0;-.5981,8.9745,0;7.7972,-2.5204,0;-4.3301,7.5104,0;5.2006,-2.0128,0;-2.5981,5.5104,0;7.7134,2.31,0;-.0981,9.8405,0;6.9326,-2.0179,0;-3.4641,7.0104,0;4.336,-1.5102,0;-1.7321,5.0104,0;3.4656,-3.0077,0;-2.5981,3.5104,0;6.0622,-3.5153,0;-4.3301,5.5104,0;1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;-.0111,-3.5051,0;-1.3012,1.7514,0;1.2946,-2.7577,0;1.3001,.2469,0;-1.3046,-1.2494,0;-3.9053,-3.2411,0;-3.4701,-2.4924,0;3.9008,2.2438,0;3.4656,1.495,0;-2.6085,-3.9949,0;2.604,2.9976,0;10.6421,-3.5958,0;10.1395,-4.4604,0;10.8231,-4.2794,0;-6.6782,9.4434,0;-7.1782,8.5774,0;-7.3612,9.2604,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3527,-1.9374,0;2.8553,-1.0728,0;-.616,3.9434,0;-1.116,3.0774,0;9.275,-3.9578,0;9.7776,-3.0933,0;-6.3122,8.0774,0;-5.8122,8.9434,0;6.638,-.535,0;5.7734,-.0324,0;-2.0311,7.4925,0;-1.1651,6.9925,0;8.4105,-3.4553,0;8.913,-2.5907,0;-5.4462,7.5774,0;-4.9462,8.4434,0;6.276,.8321,0;7.1405,.3296,0;-1.5311,8.3585,0;-.6651,7.8585,0;6.1354,-1.3995,0;5.2709,-.897,0;-2.5311,6.6264,0;-1.6651,6.1264,0;6.7785,1.6967,0;7.6431,1.1941,0;-1.0311,9.2245,0;-.1651,8.7245,0;7.5459,-2.9527,0;8.0485,-2.0882,0;-4.5801,7.0774,0;-4.0801,7.9434,0;4.9493,-2.4451,0;-2.8481,5.0774,0;7.2811,2.5612,0;8.1456,2.0587,0;-.5311,10.0905,0;.3349,9.5905,0;6.9341,-1.5179,0;-3.0311,7.2604,0;4.3375,-1.0102,0;-1.299,5.2604,0;7.9646,2.7422,0;.1519,10.2735,0;

Duplicates CHEMBL5192631_m1_s0_p7;CHEMBL5222396_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192631_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192631_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192631_m1_s0_p7.sdf

Formula	C₄₂H₆₆N₆O₆
MW	751.02
InChIKey	JGBMTPSLEKKCGM-BTPXYPIANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	120
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	121
Rotat_Bonds	33
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	6.2
logP	4.7584
PSA	190.14
MR	218.765
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.6429
PM7_Total_Energy_ev	-8925.73591
PM7_Electronic_Energy_ev	-113367.05904
PM7_Dipole_Debye	9.97884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.802
PM7_LUMO_Energy_ev	-4.727
PM7_COSMO_Area_square_ang	762.67
PM7_COSMO_Volue_cubic_ang	1023.92
PM7_Electron_Affinity_ev	4.727
PM7_Ionization_Energy_ev	11.802
PM7_Energy_Gap_ev	7.075
PM7_Global_Hardness_ev	3.5375
PM7_Global_Softness_ev	0.2826855123674912
PM7_Chemical_Potential_ev	-8.2645
PM7_Electronigativity_ev	8.2645
PM7_Back_Donation_Energy_ev	-0.884375
PM7_Electrophilicity_ev	9.653987314487633
OPENEYE_Name	[(5~{R})-5-[[2-[2-allyl-4-[5-allyl-2-[2-[[(1~{S})-5-azaniumyl-1-(butylcarbamoyl)pentyl]amino]-2-oxo-ethoxy]phenyl]phenoxy]acetyl]amino]-6-(butylamino)-6-oxo-hexyl]ammonium
SMILES	c1cc(c(cc1c2cc(ccc2OCC(=O)NC(C(=O)NCCCC)CCCC[NH3+])CC=C)CC=C)OCC(=O)NC(C(=O)NCCCC)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@H](C(=O)NCCCC)NC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)N[C@H](C(=O)NCCCC)CCCC[NH3+]
InChI	1/C42H64N6O6/c1-5-9-25-45-41(51)35(17-11-13-23-43)47-39(49)29-53-37-22-20-32(28-33(37)16-8-4)34-27-31(15-7-3)19-21-38(34)54-30-40(50)48-36(18-12-14-24-44)42(52)46-26-10-6-2/h7-8,19-22,27-28,35-36H,3-6,9-18,23-26,29-30,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)/p+2/fC42H66N6O6/h43-48H/q+2
InChI_3D	1S/C42H64N6O6/c1-5-9-25-45-41(51)35(17-11-13-23-43)47-39(49)29-53-37-22-20-32(28-33(37)16-8-4)34-27-31(15-7-3)19-21-38(34)54-30-40(50)48-36(18-12-14-24-44)42(52)46-26-10-6-2/h7-8,19-22,27-28,35-36H,3-6,9-18,23-26,29-30,43-44H2,1-2H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)/p+2/t35-,36+/m1/s1
AuxInfo	1/1/N:22,21,13,14,28,27,15,16,32,31,30,29,34,33,23,24,36,35,2,1,4,3,38,37,40,39,6,5,26,25,9,7,10,8,42,41,12,11,18,17,20,19,44,43,46,45,48,47,50,49,52,51,54,53/F:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;;;;;s9s15;s10s16;s17;s18;s21;s22;;;s27;s28;s29;s30;s29;s30;s33;s34;s31;s32;s19s35;s20s36;s37;s38;s19s39;s20s40;s17s41;s18s42;d17;d18;d19;d20;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s44;s44;s45;s46;s47;s48;s43;s44;/rC:-.8675,.4975,0;-.0089,-3.0051,0;-.8675,1.5027,0;.8631,-2.5051,0;.8675,.4975,0;-.872,-1.5,0;;0,-1,0;-.8721,-2.5001,0;.8675,1.5027,0;.872,-1.5,0;0,2.0104,0;-3.4716,-2.9924,0;3.467,1.995,0;-2.6071,-3.4949,0;2.6025,2.4976,0;3.4685,-2.0077,0;-1.7321,4.0104,0;6.0651,-2.5153,0;-3.4641,6.0104,0;10.3908,-4.0281,0;-6.9282,9.0104,0;-1.7396,-2.9975,0;1.735,2.0001,0;2.604,-1.5051,0;-.866,3.5104,0;9.5263,-3.5256,0;-6.0622,8.5104,0;6.2057,-.2837,0;-1.5981,7.2425,0;8.6617,-3.023,0;-5.1962,8.0104,0;6.7083,.5809,0;-1.0981,8.1085,0;5.7031,-1.1482,0;-2.0981,6.3764,0;7.2108,1.4454,0;-.5981,8.9745,0;7.7972,-2.5204,0;-4.3301,7.5104,0;5.2006,-2.0128,0;-2.5981,5.5104,0;7.7134,2.31,0;-.0981,9.8405,0;6.9326,-2.0179,0;-3.4641,7.0104,0;4.336,-1.5102,0;-1.7321,5.0104,0;3.4656,-3.0077,0;-2.5981,3.5104,0;6.0622,-3.5153,0;-4.3301,5.5104,0;1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;-.0111,-3.5051,0;-1.3012,1.7514,0;1.2946,-2.7577,0;1.3001,.2469,0;-1.3046,-1.2494,0;-3.9053,-3.2411,0;-3.4701,-2.4924,0;3.9008,2.2438,0;3.4656,1.495,0;-2.6085,-3.9949,0;2.604,2.9976,0;10.6421,-3.5958,0;10.1395,-4.4604,0;10.8231,-4.2794,0;-6.6782,9.4434,0;-7.1782,8.5774,0;-7.3612,9.2604,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3527,-1.9374,0;2.8553,-1.0728,0;-.616,3.9434,0;-1.116,3.0774,0;9.275,-3.9578,0;9.7776,-3.0933,0;-6.3122,8.0774,0;-5.8122,8.9434,0;6.638,-.535,0;5.7734,-.0324,0;-2.0311,7.4925,0;-1.1651,6.9925,0;8.4105,-3.4553,0;8.913,-2.5907,0;-5.4462,7.5774,0;-4.9462,8.4434,0;6.276,.8321,0;7.1405,.3296,0;-1.5311,8.3585,0;-.6651,7.8585,0;6.1354,-1.3995,0;5.2709,-.897,0;-2.5311,6.6264,0;-1.6651,6.1264,0;6.7785,1.6967,0;7.6431,1.1941,0;-1.0311,9.2245,0;-.1651,8.7245,0;7.5459,-2.9527,0;8.0485,-2.0882,0;-4.5801,7.0774,0;-4.0801,7.9434,0;4.9493,-2.4451,0;-2.8481,5.0774,0;7.2811,2.5612,0;8.1456,2.0587,0;-.5311,10.0905,0;.3349,9.5905,0;6.9341,-1.5179,0;-3.0311,7.2604,0;4.3375,-1.0102,0;-1.299,5.2604,0;7.9646,2.7422,0;.1519,10.2735,0;
Duplicates	CHEMBL5192631_m1_s0_p7;CHEMBL5222396_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192631_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192631_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192631_m1_s0_p7.sdf