CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191601_p0 (2533937)

Formula C₂₈H₃₄N₆O₃

MW 502.62

InChIKey KFFCJFWKGCZFCE-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.76

logP 3.7083

PSA 84.63

MR 155.21

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.95578

PM7_Total_Energy_ev -5900.60026

PM7_Electronic_Energy_ev -55461.42055

PM7_Dipole_Debye 5.74022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 522.24

PM7_COSMO_Volue_cubic_ang 607.46

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 3.000684045739178

OPENEYE_Name 4-isopropyl-~{N}-[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]piperazine-1-carboxamide

SMILES c1cc2c(cc1c3ccc(cc3)NC(=O)N4CCN(CC4)C(C)C)c5c(cn2)n(c(=O)n5CCOC)C

Canonical_SMILES COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N1CCN(CC1)C(C)C)C

InChI 1/C28H34N6O3/c1-19(2)32-11-13-33(14-12-32)27(35)30-22-8-5-20(6-9-22)21-7-10-24-23(17-21)26-25(18-29-24)31(3)28(36)34(26)15-16-37-4/h5-10,17-19H,11-16H2,1-4H3,(H,30,35)/f/h30H

InChI_3D 1S/C28H34N6O3/c1-19(2)32-11-13-33(14-12-32)27(35)30-22-8-5-20(6-9-22)21-7-10-24-23(17-21)26-25(18-29-24)31(3)28(36)34(26)15-16-37-4/h5-10,17-19H,11-16H2,1-4H3,(H,30,35)

AuxInfo 1/1/N:22,23,24,25,2,3,1,5,6,4,20,21,18,19,26,27,7,8,28,10,11,15,9,12,13,14,17,16,29,34,30,33,32,31,36,35,37/E:(1,2)(5,6)(8,9)(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;s18;s19;;;;;;s26;s22s23;s8d12;s13s16s24;s14s16s26;s17s18s19;s20s21s28;s15s17;d16;d17;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s34;/rC:;-.8675,2.5031,0;-1.7306,.9981,0;.8679,-.4978,0;-1.7394,3.0032,0;-2.6026,1.4981,0;.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;-3.4818,4.0007,0;-5.2124,3.9933,0;-4.3494,5.4982,0;-6.0843,4.4934,0;-5.2213,5.9983,0;-8.4786,6.8664,0;-8.1086,5.5014,0;5.2015,1.4663,0;.147,5.4787,0;2.1472,3.2429,0;1.4805,3.9881,0;-7.6111,6.3689,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-4.3493,4.4982,0;-6.093,5.4983,0;-3.4789,3.0007,0;4.3198,3.4643,0;-2.6172,4.5032,0;.8137,4.7334,0;-.4327,-.2506,0;-.4348,2.7537,0;-1.7284,.4981,0;.8677,-.9978,0;-1.7394,3.5032,0;-3.0341,1.2456,0;.8679,2.0134,0;3.9079,-.2477,0;-4.8892,3.6118,0;-5.5324,3.6091,0;-4.1793,5.9684,0;-3.8569,5.4119,0;-6.2531,4.0227,0;-6.5773,4.5769,0;-5.5423,6.3816,0;-4.9002,6.3816,0;-8.7273,6.4327,0;-8.2298,7.3001,0;-8.9123,7.1151,0;-7.6749,5.2527,0;-8.5423,5.7502,0;-8.3573,5.0677,0;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;-7.3624,6.8026,0;-3.9112,2.7495,0;

Duplicates CHEMBL5191601_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191601_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191601_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191601_p0.sdf

Formula	C₂₈H₃₄N₆O₃
MW	502.62
InChIKey	KFFCJFWKGCZFCE-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.76
logP	3.7083
PSA	84.63
MR	155.21
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.95578
PM7_Total_Energy_ev	-5900.60026
PM7_Electronic_Energy_ev	-55461.42055
PM7_Dipole_Debye	5.74022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	522.24
PM7_COSMO_Volue_cubic_ang	607.46
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	3.000684045739178
OPENEYE_Name	4-isopropyl-~{N}-[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]piperazine-1-carboxamide
SMILES	c1cc2c(cc1c3ccc(cc3)NC(=O)N4CCN(CC4)C(C)C)c5c(cn2)n(c(=O)n5CCOC)C
Canonical_SMILES	COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N1CCN(CC1)C(C)C)C
InChI	1/C28H34N6O3/c1-19(2)32-11-13-33(14-12-32)27(35)30-22-8-5-20(6-9-22)21-7-10-24-23(17-21)26-25(18-29-24)31(3)28(36)34(26)15-16-37-4/h5-10,17-19H,11-16H2,1-4H3,(H,30,35)/f/h30H
InChI_3D	1S/C28H34N6O3/c1-19(2)32-11-13-33(14-12-32)27(35)30-22-8-5-20(6-9-22)21-7-10-24-23(17-21)26-25(18-29-24)31(3)28(36)34(26)15-16-37-4/h5-10,17-19H,11-16H2,1-4H3,(H,30,35)
AuxInfo	1/1/N:22,23,24,25,2,3,1,5,6,4,20,21,18,19,26,27,7,8,28,10,11,15,9,12,13,14,17,16,29,34,30,33,32,31,36,35,37/E:(1,2)(5,6)(8,9)(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;s18;s19;;;;;;s26;s22s23;s8d12;s13s16s24;s14s16s26;s17s18s19;s20s21s28;s15s17;d16;d17;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s34;/rC:;-.8675,2.5031,0;-1.7306,.9981,0;.8679,-.4978,0;-1.7394,3.0032,0;-2.6026,1.4981,0;.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;-3.4818,4.0007,0;-5.2124,3.9933,0;-4.3494,5.4982,0;-6.0843,4.4934,0;-5.2213,5.9983,0;-8.4786,6.8664,0;-8.1086,5.5014,0;5.2015,1.4663,0;.147,5.4787,0;2.1472,3.2429,0;1.4805,3.9881,0;-7.6111,6.3689,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-4.3493,4.4982,0;-6.093,5.4983,0;-3.4789,3.0007,0;4.3198,3.4643,0;-2.6172,4.5032,0;.8137,4.7334,0;-.4327,-.2506,0;-.4348,2.7537,0;-1.7284,.4981,0;.8677,-.9978,0;-1.7394,3.5032,0;-3.0341,1.2456,0;.8679,2.0134,0;3.9079,-.2477,0;-4.8892,3.6118,0;-5.5324,3.6091,0;-4.1793,5.9684,0;-3.8569,5.4119,0;-6.2531,4.0227,0;-6.5773,4.5769,0;-5.5423,6.3816,0;-4.9002,6.3816,0;-8.7273,6.4327,0;-8.2298,7.3001,0;-8.9123,7.1151,0;-7.6749,5.2527,0;-8.5423,5.7502,0;-8.3573,5.0677,0;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;-7.3624,6.8026,0;-3.9112,2.7495,0;
Duplicates	CHEMBL5191601_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191601_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191601_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191601_p0.sdf