CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195854 (2538589)

Formula C₃₁H₃₈N₆O₅

MW 574.68

InChIKey YQYQOUMBECLKJU-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.71

logP 5.1244

PSA 119.72

MR 167.333

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.93506

PM7_Total_Energy_ev -6914.93121

PM7_Electronic_Energy_ev -66676.5423

PM7_Dipole_Debye 6.93005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 589.59

PM7_COSMO_Volue_cubic_ang 687.96

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 3.038694989106754

OPENEYE_Name ~{tert}-butyl ~{N}-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]-4-piperidyl]carbamate

SMILES c1cc2c(cc1c3ccc(cc3)NC(=O)N4CCC(CC4)NC(=O)OC(C)(C)C)c5c(cn2)n(c(=O)n5CCOC)C

Canonical_SMILES COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N1CCC(CC1)NC(=O)OC(C)(C)C)C

InChI 1/C31H38N6O5/c1-31(2,3)42-29(39)34-23-12-14-36(15-13-23)28(38)33-22-9-6-20(7-10-22)21-8-11-25-24(18-21)27-26(19-32-25)35(4)30(40)37(27)16-17-41-5/h6-11,18-19,23H,12-17H2,1-5H3,(H,33,38)(H,34,39)/f/h33-34H

InChI_3D 1S/C31H38N6O5/c1-31(2,3)42-29(39)34-23-12-14-36(15-13-23)28(38)33-22-9-6-20(7-10-22)21-8-11-25-24(18-21)27-26(19-32-25)35(4)30(40)37(27)16-17-41-5/h6-11,18-19,23H,12-17H2,1-5H3,(H,33,38)(H,34,39)

AuxInfo 1/1/N:24,25,26,27,28,2,3,1,5,6,4,19,20,21,22,29,30,7,8,10,11,15,23,9,12,13,14,17,18,16,31,32,36,37,33,35,34,39,40,38,42,41/E:(1,2,3)(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;;s19;s20;s19s20;;;;;;;s29;s24s25s26;s8d12;s13s16s27;s14s16s29;s17s21s22;s15s17;s18s23;d16;d17;d18;s18s31;s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s36;s37;/rC:;-1.7306,.9981,0;-.8675,2.5031,0;.8679,-.4978,0;-2.6026,1.4981,0;-1.7394,3.0032,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;-.8675,1.5031,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6114,2.5033,0;3.817,2.5999,0;-4.3435,2.4982,0;-9.322,4.4535,0;-6.0918,4.5009,0;-6.9549,2.9959,0;-5.2198,4.0008,0;-6.0829,2.4958,0;-6.9549,3.9959,0;-10.2703,6.9235,0;-10.3908,5.5144,0;-8.8612,6.8029,0;5.2015,1.4663,0;.147,5.4787,0;2.1472,3.2429,0;1.4805,3.9881,0;-9.626,6.1587,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-5.2109,2.9957,0;-3.4789,3.0007,0;-8.6777,3.6887,0;4.3198,3.4643,0;-4.3406,1.4982,0;-10.3065,4.278,0;-8.9818,5.3938,0;.8137,4.7334,0;-.4327,-.2506,0;-1.7284,.4981,0;-.4348,2.7537,0;.8677,-.9978,0;-3.0341,1.2456,0;-1.7394,3.5032,0;.8679,2.0134,0;3.9079,-.2477,0;-6.415,4.8824,0;-5.7718,4.8852,0;-7.125,2.5257,0;-7.4474,3.0822,0;-5.0511,4.4715,0;-4.7268,3.9174,0;-5.7619,2.1124,0;-6.404,2.1125,0;-7.1277,4.4651,0;-9.8879,7.2456,0;-10.6527,6.6013,0;-10.5924,7.3059,0;-10.713,5.8968,0;-10.0687,5.132,0;-10.7732,5.1923,0;-8.5391,6.4205,0;-8.4788,7.125,0;-9.1834,7.1853,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;.5196,5.8121,0;-.2257,5.1453,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;-8.8478,3.2185,0;

Duplicates CHEMBL5195854

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195854.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195854.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195854.sdf

Formula	C₃₁H₃₈N₆O₅
MW	574.68
InChIKey	YQYQOUMBECLKJU-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.71
logP	5.1244
PSA	119.72
MR	167.333
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.93506
PM7_Total_Energy_ev	-6914.93121
PM7_Electronic_Energy_ev	-66676.5423
PM7_Dipole_Debye	6.93005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	589.59
PM7_COSMO_Volue_cubic_ang	687.96
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	3.038694989106754
OPENEYE_Name	~{tert}-butyl ~{N}-[1-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl]-4-piperidyl]carbamate
SMILES	c1cc2c(cc1c3ccc(cc3)NC(=O)N4CCC(CC4)NC(=O)OC(C)(C)C)c5c(cn2)n(c(=O)n5CCOC)C
Canonical_SMILES	COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N1CCC(CC1)NC(=O)OC(C)(C)C)C
InChI	1/C31H38N6O5/c1-31(2,3)42-29(39)34-23-12-14-36(15-13-23)28(38)33-22-9-6-20(7-10-22)21-8-11-25-24(18-21)27-26(19-32-25)35(4)30(40)37(27)16-17-41-5/h6-11,18-19,23H,12-17H2,1-5H3,(H,33,38)(H,34,39)/f/h33-34H
InChI_3D	1S/C31H38N6O5/c1-31(2,3)42-29(39)34-23-12-14-36(15-13-23)28(38)33-22-9-6-20(7-10-22)21-8-11-25-24(18-21)27-26(19-32-25)35(4)30(40)37(27)16-17-41-5/h6-11,18-19,23H,12-17H2,1-5H3,(H,33,38)(H,34,39)
AuxInfo	1/1/N:24,25,26,27,28,2,3,1,5,6,4,19,20,21,22,29,30,7,8,10,11,15,23,9,12,13,14,17,18,16,31,32,36,37,33,35,34,39,40,38,42,41/E:(1,2,3)(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;;s19;s20;s19s20;;;;;;;s29;s24s25s26;s8d12;s13s16s27;s14s16s29;s17s21s22;s15s17;s18s23;d16;d17;d18;s18s31;s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s36;s37;/rC:;-1.7306,.9981,0;-.8675,2.5031,0;.8679,-.4978,0;-2.6026,1.4981,0;-1.7394,3.0032,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;-.8675,1.5031,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6114,2.5033,0;3.817,2.5999,0;-4.3435,2.4982,0;-9.322,4.4535,0;-6.0918,4.5009,0;-6.9549,2.9959,0;-5.2198,4.0008,0;-6.0829,2.4958,0;-6.9549,3.9959,0;-10.2703,6.9235,0;-10.3908,5.5144,0;-8.8612,6.8029,0;5.2015,1.4663,0;.147,5.4787,0;2.1472,3.2429,0;1.4805,3.9881,0;-9.626,6.1587,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-5.2109,2.9957,0;-3.4789,3.0007,0;-8.6777,3.6887,0;4.3198,3.4643,0;-4.3406,1.4982,0;-10.3065,4.278,0;-8.9818,5.3938,0;.8137,4.7334,0;-.4327,-.2506,0;-1.7284,.4981,0;-.4348,2.7537,0;.8677,-.9978,0;-3.0341,1.2456,0;-1.7394,3.5032,0;.8679,2.0134,0;3.9079,-.2477,0;-6.415,4.8824,0;-5.7718,4.8852,0;-7.125,2.5257,0;-7.4474,3.0822,0;-5.0511,4.4715,0;-4.7268,3.9174,0;-5.7619,2.1124,0;-6.404,2.1125,0;-7.1277,4.4651,0;-9.8879,7.2456,0;-10.6527,6.6013,0;-10.5924,7.3059,0;-10.713,5.8968,0;-10.0687,5.132,0;-10.7732,5.1923,0;-8.5391,6.4205,0;-8.4788,7.125,0;-9.1834,7.1853,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;.5196,5.8121,0;-.2257,5.1453,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;-8.8478,3.2185,0;
Duplicates	CHEMBL5195854
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195854.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195854.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195854.sdf