CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112244_p7 (13408)

Formula C₃₆H₆₃N₇O₂

MW 625.94

InChIKey CVYMNORESIPOLC-PALQUNJINA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 108

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 110

Rotat_Bonds 25

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.7

logP 1.3763

PSA 120.88

MR 195.25

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 682.11912

PM7_Total_Energy_ev -7133.9888

PM7_Electronic_Energy_ev -73664.08848

PM7_Dipole_Debye 97.35084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.411

PM7_LUMO_Energy_ev -7.962

PM7_COSMO_Area_square_ang 744.62

PM7_COSMO_Volue_cubic_ang 855.39

PM7_Electron_Affinity_ev 7.962

PM7_Ionization_Energy_ev 14.411

PM7_Energy_Gap_ev 6.449

PM7_Global_Hardness_ev 3.2245

PM7_Global_Softness_ev 0.31012560086835167

PM7_Chemical_Potential_ev -11.1865

PM7_Electronigativity_ev 11.1865

PM7_Back_Donation_Energy_ev -0.806125

PM7_Electrophilicity_ev 19.404214955807102

OPENEYE_Name (~{R})-6-azaniumylhexyl-methyl-[8-[(~{R})-methyl-[6-[[2-oxo-2-(6-oxo-5~{H}-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]ammonio]hexyl]ammonio]octyl]ammonium

SMILES c1ccc2c(c1)C(=O)Nc3cccnc3N2C(=O)C[NH2+]CCCCCC[NH+](C)CCCCCCCC[NH+](C)CCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCC[N@@H+](CCCCCCCC[N@H+](CCCCCC[NH2+]CC(=O)n1c2ncccc2[nH]c(=O)c2c1cccc2)C)C

InChI 1/C36H59N7O2/c1-41(28-17-9-5-13-23-37)26-15-7-3-4-8-16-27-42(2)29-18-10-6-14-24-38-30-34(44)43-33-22-12-11-20-31(33)36(45)40-32-21-19-25-39-35(32)43/h11-12,19-22,25,38H,3-10,13-18,23-24,26-30,37H2,1-2H3,(H,40,45)/p+4/fC36H63N7O2/h37-38,40-42H/q+4

InChI_3D 1S/C36H59N7O2/c1-41(28-17-9-5-13-23-37)26-15-7-3-4-8-16-27-42(2)29-18-10-6-14-24-38-30-34(44)43-33-22-12-11-20-31(33)36(45)40-32-21-19-25-39-35(32)43/h11-12,19-22,25,38H,3-10,13-18,23-24,26-30,37H2,1-2H3,(H,40,45)/p+4

AuxInfo 1/1/N:14,15,17,18,21,22,19,20,23,24,1,2,25,26,27,28,29,30,3,4,6,5,31,32,7,33,34,35,36,16,8,10,9,13,11,12,40,41,37,38,42,43,39,45,44/F:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+N+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;s8;;;;s13;;s17;s17;s18;;;s21;s22;s21;s22;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;d7s11;s10s12;s9s11s13;s31;s16s32;s14s33s35;s15s34s36;d12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;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;s38;s40;s40;s41;s40;s41;s42;s43;/rC:;-.2102,-.9833,0;-5.6612,-.0428,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.9235,.647,0;-5.4299,-1.0265,0;-1.6992,.3634,0;-1.9095,-.62,0;-3.9613,.3569,0;-3.73,-.6268,0;-2.3279,1.1516,0;-2.8122,-2.0582,0;-18.8648,-10.2627,0;-10.0828,-7.4562,0;-3.676,-2.562,0;-14.9057,-9.1113,0;-14.0419,-8.6075,0;-15.7696,-9.6151,0;-13.1781,-8.1037,0;-21.8163,-13.1417,0;-7.1313,-4.5772,0;-20.9525,-12.6379,0;-7.9952,-5.081,0;-22.6801,-13.6455,0;-6.2675,-4.0734,0;-16.6334,-10.1189,0;-12.3143,-7.5999,0;-20.0887,-12.1341,0;-8.859,-5.5848,0;-23.544,-14.1493,0;-5.4037,-3.5696,0;-17.4972,-10.6227,0;-11.4504,-7.0961,0;-19.2249,-11.6303,0;-9.7228,-6.0885,0;-4.4609,-1.3206,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-24.4078,-14.6531,0;-4.5399,-3.0658,0;-18.361,-11.1265,0;-10.5866,-6.5923,0;-1.8947,2.0529,0;-1.944,-2.5544,0;.4759,.1535,0;.1605,-1.3188,0;-6.1397,.1021,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-5.0373,1.1339,0;-5.7945,-1.3686,0;-19.2967,-10.5146,0;-18.4329,-10.0108,0;-19.1167,-9.8308,0;-9.6509,-7.2043,0;-10.5147,-7.7081,0;-9.8309,-7.8881,0;-3.4241,-2.9939,0;-3.9279,-2.1301,0;-15.1576,-8.6794,0;-14.6538,-9.5432,0;-14.2938,-8.1756,0;-13.79,-9.0394,0;-16.0215,-9.1832,0;-15.5177,-10.047,0;-13.43,-7.6718,0;-12.9262,-8.5356,0;-21.5644,-13.5736,0;-22.0682,-12.7098,0;-7.3832,-4.1453,0;-6.8794,-5.0091,0;-21.2044,-12.206,0;-20.7006,-13.0698,0;-7.7433,-5.5129,0;-8.2471,-4.649,0;-22.4282,-14.0774,0;-22.932,-13.2136,0;-6.5194,-3.6415,0;-6.0156,-4.5053,0;-16.8853,-9.687,0;-16.3815,-10.5508,0;-12.5662,-7.168,0;-12.0624,-8.0318,0;-20.3406,-11.7022,0;-19.8368,-12.566,0;-8.6071,-6.0167,0;-9.1109,-5.1528,0;-23.2921,-14.5812,0;-23.7959,-13.7174,0;-5.6556,-3.1377,0;-5.1518,-4.0015,0;-17.7491,-10.1908,0;-17.2453,-11.0546,0;-11.7023,-6.6642,0;-11.1985,-7.528,0;-19.4767,-11.1984,0;-18.973,-12.0622,0;-9.4709,-6.5205,0;-9.9747,-5.6566,0;-3.5498,1.6003,0;-24.1559,-15.085,0;-24.6597,-14.2212,0;-4.288,-3.4977,0;-24.8397,-14.905,0;-4.7918,-2.6339,0;-18.1091,-11.5584,0;-10.8385,-6.1604,0;

Duplicates CHEMBL112244_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112244_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112244_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112244_p7.sdf

Formula	C₃₆H₆₃N₇O₂
MW	625.94
InChIKey	CVYMNORESIPOLC-PALQUNJINA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	108
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	110
Rotat_Bonds	25
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.7
logP	1.3763
PSA	120.88
MR	195.25
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	682.11912
PM7_Total_Energy_ev	-7133.9888
PM7_Electronic_Energy_ev	-73664.08848
PM7_Dipole_Debye	97.35084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.411
PM7_LUMO_Energy_ev	-7.962
PM7_COSMO_Area_square_ang	744.62
PM7_COSMO_Volue_cubic_ang	855.39
PM7_Electron_Affinity_ev	7.962
PM7_Ionization_Energy_ev	14.411
PM7_Energy_Gap_ev	6.449
PM7_Global_Hardness_ev	3.2245
PM7_Global_Softness_ev	0.31012560086835167
PM7_Chemical_Potential_ev	-11.1865
PM7_Electronigativity_ev	11.1865
PM7_Back_Donation_Energy_ev	-0.806125
PM7_Electrophilicity_ev	19.404214955807102
OPENEYE_Name	(~{R})-6-azaniumylhexyl-methyl-[8-[(~{R})-methyl-[6-[[2-oxo-2-(6-oxo-5~{H}-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]ammonio]hexyl]ammonio]octyl]ammonium
SMILES	c1ccc2c(c1)C(=O)Nc3cccnc3N2C(=O)C[NH2+]CCCCCC[NH+](C)CCCCCCCC[NH+](C)CCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCC[N@@H+](CCCCCCCC[N@H+](CCCCCC[NH2+]CC(=O)n1c2ncccc2[nH]c(=O)c2c1cccc2)C)C
InChI	1/C36H59N7O2/c1-41(28-17-9-5-13-23-37)26-15-7-3-4-8-16-27-42(2)29-18-10-6-14-24-38-30-34(44)43-33-22-12-11-20-31(33)36(45)40-32-21-19-25-39-35(32)43/h11-12,19-22,25,38H,3-10,13-18,23-24,26-30,37H2,1-2H3,(H,40,45)/p+4/fC36H63N7O2/h37-38,40-42H/q+4
InChI_3D	1S/C36H59N7O2/c1-41(28-17-9-5-13-23-37)26-15-7-3-4-8-16-27-42(2)29-18-10-6-14-24-38-30-34(44)43-33-22-12-11-20-31(33)36(45)40-32-21-19-25-39-35(32)43/h11-12,19-22,25,38H,3-10,13-18,23-24,26-30,37H2,1-2H3,(H,40,45)/p+4
AuxInfo	1/1/N:14,15,17,18,21,22,19,20,23,24,1,2,25,26,27,28,29,30,3,4,6,5,31,32,7,33,34,35,36,16,8,10,9,13,11,12,40,41,37,38,42,43,39,45,44/F:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+N+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;s8;;;;s13;;s17;s17;s18;;;s21;s22;s21;s22;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;d7s11;s10s12;s9s11s13;s31;s16s32;s14s33s35;s15s34s36;d12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;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;s38;s40;s40;s41;s40;s41;s42;s43;/rC:;-.2102,-.9833,0;-5.6612,-.0428,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.9235,.647,0;-5.4299,-1.0265,0;-1.6992,.3634,0;-1.9095,-.62,0;-3.9613,.3569,0;-3.73,-.6268,0;-2.3279,1.1516,0;-2.8122,-2.0582,0;-18.8648,-10.2627,0;-10.0828,-7.4562,0;-3.676,-2.562,0;-14.9057,-9.1113,0;-14.0419,-8.6075,0;-15.7696,-9.6151,0;-13.1781,-8.1037,0;-21.8163,-13.1417,0;-7.1313,-4.5772,0;-20.9525,-12.6379,0;-7.9952,-5.081,0;-22.6801,-13.6455,0;-6.2675,-4.0734,0;-16.6334,-10.1189,0;-12.3143,-7.5999,0;-20.0887,-12.1341,0;-8.859,-5.5848,0;-23.544,-14.1493,0;-5.4037,-3.5696,0;-17.4972,-10.6227,0;-11.4504,-7.0961,0;-19.2249,-11.6303,0;-9.7228,-6.0885,0;-4.4609,-1.3206,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-24.4078,-14.6531,0;-4.5399,-3.0658,0;-18.361,-11.1265,0;-10.5866,-6.5923,0;-1.8947,2.0529,0;-1.944,-2.5544,0;.4759,.1535,0;.1605,-1.3188,0;-6.1397,.1021,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-5.0373,1.1339,0;-5.7945,-1.3686,0;-19.2967,-10.5146,0;-18.4329,-10.0108,0;-19.1167,-9.8308,0;-9.6509,-7.2043,0;-10.5147,-7.7081,0;-9.8309,-7.8881,0;-3.4241,-2.9939,0;-3.9279,-2.1301,0;-15.1576,-8.6794,0;-14.6538,-9.5432,0;-14.2938,-8.1756,0;-13.79,-9.0394,0;-16.0215,-9.1832,0;-15.5177,-10.047,0;-13.43,-7.6718,0;-12.9262,-8.5356,0;-21.5644,-13.5736,0;-22.0682,-12.7098,0;-7.3832,-4.1453,0;-6.8794,-5.0091,0;-21.2044,-12.206,0;-20.7006,-13.0698,0;-7.7433,-5.5129,0;-8.2471,-4.649,0;-22.4282,-14.0774,0;-22.932,-13.2136,0;-6.5194,-3.6415,0;-6.0156,-4.5053,0;-16.8853,-9.687,0;-16.3815,-10.5508,0;-12.5662,-7.168,0;-12.0624,-8.0318,0;-20.3406,-11.7022,0;-19.8368,-12.566,0;-8.6071,-6.0167,0;-9.1109,-5.1528,0;-23.2921,-14.5812,0;-23.7959,-13.7174,0;-5.6556,-3.1377,0;-5.1518,-4.0015,0;-17.7491,-10.1908,0;-17.2453,-11.0546,0;-11.7023,-6.6642,0;-11.1985,-7.528,0;-19.4767,-11.1984,0;-18.973,-12.0622,0;-9.4709,-6.5205,0;-9.9747,-5.6566,0;-3.5498,1.6003,0;-24.1559,-15.085,0;-24.6597,-14.2212,0;-4.288,-3.4977,0;-24.8397,-14.905,0;-4.7918,-2.6339,0;-18.1091,-11.5584,0;-10.8385,-6.1604,0;
Duplicates	CHEMBL112244_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112244_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112244_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112244_p7.sdf