CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112244_p0 (13407)

Formula C₃₆H₅₉N₇O₂

MW 621.91

InChIKey CVYMNORESIPOLC-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 106

Rotat_Bonds 25

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.7

logP 7.0447

PSA 112.28

MR 190.219

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.73652

PM7_Total_Energy_ev -7112.68587

PM7_Electronic_Energy_ev -88593.73585

PM7_Dipole_Debye 5.91352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.391

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 599.56

PM7_COSMO_Volue_cubic_ang 892.89

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.391

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 2.840957409374585

OPENEYE_Name 11-[2-[6-[8-[6-aminohexyl(methyl)amino]octyl-methyl-amino]hexylamino]acetyl]-5~{H}-pyrido[2,3-b][1,4]benzodiazepin-6-one

SMILES c1ccc2c(c1)C(=O)Nc3cccnc3N2C(=O)CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCN

Canonical_SMILES NCCCCCCN(CCCCCCCCN(CCCCCCNCC(=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)/f/h40H

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)

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:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.7732,-15.5163,0;-1.9089,-10.5543,0;-1.944,-2.5544,0;3.296,-12.5315,0;2.4278,-12.0353,0;4.1642,-13.0277,0;1.5596,-11.5391,0;10.2241,-12.5011,0;-1.0626,-6.0506,0;9.3603,-13.0049,0;-1.0582,-7.0505,0;11.0879,-11.9973,0;-1.067,-5.0506,0;5.0324,-13.5239,0;.6913,-11.0429,0;8.4965,-13.5087,0;-1.0539,-8.0505,0;11.9518,-11.4935,0;-1.0714,-4.0506,0;5.9006,-14.0201,0;-.1769,-10.5467,0;7.6326,-14.0125,0;-1.0495,-9.0505,0;-4.4609,-1.3206,0;-3.332,1.1502,0;-2.8166,-1.0582,0;12.8156,-10.9897,0;-1.0758,-3.0506,0;6.7688,-14.5163,0;-1.0451,-10.0505,0;-1.8947,2.0529,0;-3.676,-2.562,0;.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;7.2732,-15.5141,0;6.2732,-15.5185,0;6.7754,-16.0163,0;-2.1608,-10.1224,0;-1.657,-10.9862,0;-2.3408,-10.8062,0;-2.1921,-2.9885,0;-1.6959,-2.1203,0;3.5441,-12.0974,0;3.0479,-12.9656,0;2.6759,-11.6012,0;2.1797,-12.4694,0;4.4123,-12.5936,0;3.9161,-13.4618,0;1.8077,-11.105,0;1.3115,-11.9732,0;9.9722,-12.0692,0;10.476,-12.933,0;-.5626,-6.0484,0;-1.5626,-6.0527,0;9.6122,-13.4368,0;9.1084,-12.573,0;-1.5582,-7.0527,0;-.5582,-7.0483,0;10.836,-11.5654,0;11.3398,-12.4292,0;-.567,-5.0484,0;-1.567,-5.0528,0;5.2805,-13.0898,0;4.7843,-13.958,0;.9394,-10.6088,0;.4432,-11.477,0;8.7484,-13.9406,0;8.2446,-13.0768,0;-1.5538,-8.0527,0;-.5539,-8.0483,0;11.6999,-11.0616,0;12.2037,-11.9254,0;-.5714,-4.0484,0;-1.5714,-4.0528,0;6.1487,-13.586,0;5.6525,-14.4542,0;.0712,-10.1126,0;-.425,-10.9808,0;7.8845,-14.4444,0;7.3807,-13.5806,0;-1.5495,-9.0527,0;-.5495,-9.0483,0;-3.5498,1.6003,0;12.8134,-10.4897,0;13.2497,-11.2378,0;-.6439,-2.7987,0;

Duplicates CHEMBL112244_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112244_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112244_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112244_p0.sdf

Formula	C₃₆H₅₉N₇O₂
MW	621.91
InChIKey	CVYMNORESIPOLC-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	106
Rotat_Bonds	25
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.7
logP	7.0447
PSA	112.28
MR	190.219
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.73652
PM7_Total_Energy_ev	-7112.68587
PM7_Electronic_Energy_ev	-88593.73585
PM7_Dipole_Debye	5.91352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.391
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	599.56
PM7_COSMO_Volue_cubic_ang	892.89
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.391
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	2.840957409374585
OPENEYE_Name	11-[2-[6-[8-[6-aminohexyl(methyl)amino]octyl-methyl-amino]hexylamino]acetyl]-5~{H}-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILES	c1ccc2c(c1)C(=O)Nc3cccnc3N2C(=O)CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCN
Canonical_SMILES	NCCCCCCN(CCCCCCCCN(CCCCCCNCC(=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)/f/h40H
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)
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:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.7732,-15.5163,0;-1.9089,-10.5543,0;-1.944,-2.5544,0;3.296,-12.5315,0;2.4278,-12.0353,0;4.1642,-13.0277,0;1.5596,-11.5391,0;10.2241,-12.5011,0;-1.0626,-6.0506,0;9.3603,-13.0049,0;-1.0582,-7.0505,0;11.0879,-11.9973,0;-1.067,-5.0506,0;5.0324,-13.5239,0;.6913,-11.0429,0;8.4965,-13.5087,0;-1.0539,-8.0505,0;11.9518,-11.4935,0;-1.0714,-4.0506,0;5.9006,-14.0201,0;-.1769,-10.5467,0;7.6326,-14.0125,0;-1.0495,-9.0505,0;-4.4609,-1.3206,0;-3.332,1.1502,0;-2.8166,-1.0582,0;12.8156,-10.9897,0;-1.0758,-3.0506,0;6.7688,-14.5163,0;-1.0451,-10.0505,0;-1.8947,2.0529,0;-3.676,-2.562,0;.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;7.2732,-15.5141,0;6.2732,-15.5185,0;6.7754,-16.0163,0;-2.1608,-10.1224,0;-1.657,-10.9862,0;-2.3408,-10.8062,0;-2.1921,-2.9885,0;-1.6959,-2.1203,0;3.5441,-12.0974,0;3.0479,-12.9656,0;2.6759,-11.6012,0;2.1797,-12.4694,0;4.4123,-12.5936,0;3.9161,-13.4618,0;1.8077,-11.105,0;1.3115,-11.9732,0;9.9722,-12.0692,0;10.476,-12.933,0;-.5626,-6.0484,0;-1.5626,-6.0527,0;9.6122,-13.4368,0;9.1084,-12.573,0;-1.5582,-7.0527,0;-.5582,-7.0483,0;10.836,-11.5654,0;11.3398,-12.4292,0;-.567,-5.0484,0;-1.567,-5.0528,0;5.2805,-13.0898,0;4.7843,-13.958,0;.9394,-10.6088,0;.4432,-11.477,0;8.7484,-13.9406,0;8.2446,-13.0768,0;-1.5538,-8.0527,0;-.5539,-8.0483,0;11.6999,-11.0616,0;12.2037,-11.9254,0;-.5714,-4.0484,0;-1.5714,-4.0528,0;6.1487,-13.586,0;5.6525,-14.4542,0;.0712,-10.1126,0;-.425,-10.9808,0;7.8845,-14.4444,0;7.3807,-13.5806,0;-1.5495,-9.0527,0;-.5495,-9.0483,0;-3.5498,1.6003,0;12.8134,-10.4897,0;13.2497,-11.2378,0;-.6439,-2.7987,0;
Duplicates	CHEMBL112244_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112244_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112244_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112244_p0.sdf