CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12526_p0 (10293)

Formula C₄₀H₄₂ClN₅O₇

MW 740.25

InChIKey URWYQGVSPQJGGB-TUIPZZIYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.55

logP 6.9024

PSA 165.25

MR 209.72

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.23688

PM7_Total_Energy_ev -8745.08754

PM7_Electronic_Energy_ev -86622.52407

PM7_Dipole_Debye 6.47302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 747.1

PM7_COSMO_Volue_cubic_ang 855.69

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 3.2448099045653858

OPENEYE_Name [1-[3-[2-chloro-4-[[[(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]amino]methyl]-5-methoxy-anilino]-3-oxo-propyl]-4-piperidyl] ~{N}-(2-phenylphenyl)carbamate

SMILES c1ccc(cc1)c2ccccc2NC(=O)OC3CCN(CC3)CCC(=O)Nc4cc(c(cc4Cl)CNCC(c5ccc(c6c5ccc(=O)[nH]6)O)O)OC

Canonical_SMILES COc1cc(NC(=O)CCN2CC[C@H](CC2)OC(=O)Nc2ccccc2c2ccccc2)c(cc1CNC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)Cl

InChI 1/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/f/h43-45H

InChI_3D 1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1

AuxInfo 1/1/N:35,1,2,3,4,5,6,7,8,10,9,25,11,26,30,31,37,32,33,38,12,13,36,39,14,18,34,15,17,16,24,20,21,22,40,23,27,28,19,29,53,45,43,44,41,42,49,50,46,47,48,51,52/E:(3,4)(7,8)(15,16)(18,19)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;;d6s7;d8s14;;s9d16;d12;s16;d10s15;s13;s11d19;d13s18;s12d21;s16;d25;s26;;;;;s30;s31;s30s31;;s18;s28;s37;;s17s39;s19s27;s32s33s38;s21s28;s20s29;s36s39;d27;d28;d29;s22;s40;s23s35;s29s34;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s43;s44;s45;s49;s50;/rC:-8.5962,-16.3045,0;-9.5802,-16.4826,0;-8.2529,-15.3653,0;-12.651,-12.8416,0;-12.3159,-11.8994,0;-10.2276,-15.7136,0;-8.9002,-14.5963,0;-12.0069,-13.6067,0;;-11.3268,-11.7204,0;0,1.0089,0;-1.7289,-4.0007,0;-1.7208,-6.0059,0;-9.8908,-14.7665,0;-11.0178,-13.4277,0;1.7371,0,0;.8707,-.4993,0;-.8571,-4.5011,0;1.7414,1.0089,0;-10.6727,-12.4836,0;-2.5926,-5.5055,0;.8707,1.5185,0;-.8575,-5.5012,0;-2.601,-4.5004,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-3.4504,-7.0102,0;-9.3509,-11.3643,0;-7.7841,-8.5391,0;-6.9084,-10.0369,0;-6.9164,-8.0317,0;-6.0406,-9.5295,0;-7.7757,-9.5391,0;.0123,-6.999,0;.0084,-4.0002,0;-4.3137,-7.5149,0;-5.1769,-8.0197,0;.8728,-2.4993,0;.8718,-1.4993,0;2.6125,1.5125,0;-6.0402,-8.5244,0;-3.4559,-6.0102,0;-9.6887,-12.3055,0;.8739,-3.4993,0;4.3535,1.4968,0;-2.5816,-7.5055,0;-9.9971,-10.6012,0;.8707,2.5185,0;-.1282,-1.5004,0;.0098,-5.999,0;-8.3669,-11.1862,0;-3.4683,-4.0026,0;-8.2742,-16.6871,0;-9.7498,-16.9529,0;-7.7605,-15.2784,0;-13.143,-12.9307,0;-12.6396,-11.5183,0;-10.7196,-15.8026,0;-8.7285,-14.1267,0;-12.1765,-14.077,0;-.4326,-.2506,0;-11.1593,-11.2493,0;-.4338,1.2576,0;-1.7287,-3.5007,0;-1.7188,-6.5059,0;2.6011,-1.0053,0;3.9121,-.2597,0;-8.2759,-8.6296,0;-7.9582,-8.0704,0;-6.5853,-10.4185,0;-7.2285,-10.421,0;-7.2406,-7.6511,0;-6.5986,-7.6457,0;-5.5484,-9.442,0;-5.868,-9.9988,0;-8.2687,-9.4554,0;-.4877,-7.0003,0;.5123,-6.9977,0;.0136,-7.499,0;-.242,-3.5675,0;.2589,-4.433,0;-4.0613,-7.9466,0;-4.566,-7.0833,0;-4.9246,-8.4513,0;-5.4293,-7.588,0;1.3728,-2.4988,0;.3728,-2.4998,0;1.3718,-1.4988,0;2.614,2.0125,0;-3.8902,-5.7626,0;-9.3656,-12.6871,0;1.3072,-3.7488,0;.4377,2.7685,0;-.3778,-1.9336,0;

Duplicates DB12526_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12526_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12526_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12526_p0.sdf

Formula	C₄₀H₄₂ClN₅O₇
MW	740.25
InChIKey	URWYQGVSPQJGGB-TUIPZZIYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.55
logP	6.9024
PSA	165.25
MR	209.72
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.23688
PM7_Total_Energy_ev	-8745.08754
PM7_Electronic_Energy_ev	-86622.52407
PM7_Dipole_Debye	6.47302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	747.1
PM7_COSMO_Volue_cubic_ang	855.69
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	3.2448099045653858
OPENEYE_Name	[1-[3-[2-chloro-4-[[[(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]amino]methyl]-5-methoxy-anilino]-3-oxo-propyl]-4-piperidyl] ~{N}-(2-phenylphenyl)carbamate
SMILES	c1ccc(cc1)c2ccccc2NC(=O)OC3CCN(CC3)CCC(=O)Nc4cc(c(cc4Cl)CNCC(c5ccc(c6c5ccc(=O)[nH]6)O)O)OC
Canonical_SMILES	COc1cc(NC(=O)CCN2CC[C@H](CC2)OC(=O)Nc2ccccc2c2ccccc2)c(cc1CNC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)Cl
InChI	1/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/f/h43-45H
InChI_3D	1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1
AuxInfo	1/1/N:35,1,2,3,4,5,6,7,8,10,9,25,11,26,30,31,37,32,33,38,12,13,36,39,14,18,34,15,17,16,24,20,21,22,40,23,27,28,19,29,53,45,43,44,41,42,49,50,46,47,48,51,52/E:(3,4)(7,8)(15,16)(18,19)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;;d6s7;d8s14;;s9d16;d12;s16;d10s15;s13;s11d19;d13s18;s12d21;s16;d25;s26;;;;;s30;s31;s30s31;;s18;s28;s37;;s17s39;s19s27;s32s33s38;s21s28;s20s29;s36s39;d27;d28;d29;s22;s40;s23s35;s29s34;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s43;s44;s45;s49;s50;/rC:-8.5962,-16.3045,0;-9.5802,-16.4826,0;-8.2529,-15.3653,0;-12.651,-12.8416,0;-12.3159,-11.8994,0;-10.2276,-15.7136,0;-8.9002,-14.5963,0;-12.0069,-13.6067,0;;-11.3268,-11.7204,0;0,1.0089,0;-1.7289,-4.0007,0;-1.7208,-6.0059,0;-9.8908,-14.7665,0;-11.0178,-13.4277,0;1.7371,0,0;.8707,-.4993,0;-.8571,-4.5011,0;1.7414,1.0089,0;-10.6727,-12.4836,0;-2.5926,-5.5055,0;.8707,1.5185,0;-.8575,-5.5012,0;-2.601,-4.5004,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-3.4504,-7.0102,0;-9.3509,-11.3643,0;-7.7841,-8.5391,0;-6.9084,-10.0369,0;-6.9164,-8.0317,0;-6.0406,-9.5295,0;-7.7757,-9.5391,0;.0123,-6.999,0;.0084,-4.0002,0;-4.3137,-7.5149,0;-5.1769,-8.0197,0;.8728,-2.4993,0;.8718,-1.4993,0;2.6125,1.5125,0;-6.0402,-8.5244,0;-3.4559,-6.0102,0;-9.6887,-12.3055,0;.8739,-3.4993,0;4.3535,1.4968,0;-2.5816,-7.5055,0;-9.9971,-10.6012,0;.8707,2.5185,0;-.1282,-1.5004,0;.0098,-5.999,0;-8.3669,-11.1862,0;-3.4683,-4.0026,0;-8.2742,-16.6871,0;-9.7498,-16.9529,0;-7.7605,-15.2784,0;-13.143,-12.9307,0;-12.6396,-11.5183,0;-10.7196,-15.8026,0;-8.7285,-14.1267,0;-12.1765,-14.077,0;-.4326,-.2506,0;-11.1593,-11.2493,0;-.4338,1.2576,0;-1.7287,-3.5007,0;-1.7188,-6.5059,0;2.6011,-1.0053,0;3.9121,-.2597,0;-8.2759,-8.6296,0;-7.9582,-8.0704,0;-6.5853,-10.4185,0;-7.2285,-10.421,0;-7.2406,-7.6511,0;-6.5986,-7.6457,0;-5.5484,-9.442,0;-5.868,-9.9988,0;-8.2687,-9.4554,0;-.4877,-7.0003,0;.5123,-6.9977,0;.0136,-7.499,0;-.242,-3.5675,0;.2589,-4.433,0;-4.0613,-7.9466,0;-4.566,-7.0833,0;-4.9246,-8.4513,0;-5.4293,-7.588,0;1.3728,-2.4988,0;.3728,-2.4998,0;1.3718,-1.4988,0;2.614,2.0125,0;-3.8902,-5.7626,0;-9.3656,-12.6871,0;1.3072,-3.7488,0;.4377,2.7685,0;-.3778,-1.9336,0;
Duplicates	DB12526_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12526_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12526_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12526_p0.sdf