CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190990_t0 (2533257)

Formula C₂₇H₃₁N₃O₄

MW 461.56

InChIKey YPVRJPRQVKQNIY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.8969

PSA 80.76

MR 136.747

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.78901

PM7_Total_Energy_ev -5474.25672

PM7_Electronic_Energy_ev -52578.31308

PM7_Dipole_Debye 6.29809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 458.2

PM7_COSMO_Volue_cubic_ang 573.87

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 3.467241582041689

OPENEYE_Name ~{N}-~{tert}-butyl-2-[7-methoxy-9-(4-methoxyphenyl)-1-oxo-3~{H}-pyrrolo[3,4-b]quinolin-2-yl]-2-methyl-propanamide

SMILES c1cc(ccc1c2c3cc(ccc3nc4c2C(=O)N(C4)C(C(=O)NC(C)(C)C)(C)C)OC)OC

Canonical_SMILES COc1ccc2c(c1)c(c1ccc(cc1)OC)c1c(n2)CN(C1=O)C(C(=O)NC(C)(C)C)(C)C

InChI 1/C27H31N3O4/c1-26(2,3)29-25(32)27(4,5)30-15-21-23(24(30)31)22(16-8-10-17(33-6)11-9-16)19-14-18(34-7)12-13-20(19)28-21/h8-14H,15H2,1-7H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H31N3O4/c1-26(2,3)29-25(32)27(4,5)30-15-21-23(24(30)31)22(16-8-10-17(33-6)11-9-16)19-14-18(34-7)12-13-20(19)28-21/h8-14H,15H2,1-7H3,(H,29,32)

AuxInfo 1/1/N:21,22,23,19,20,24,25,1,2,4,5,6,3,7,18,9,13,14,8,12,15,10,11,16,17,27,26,28,30,29,31,32,33,34/E:(1,2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;d8s9;s10;s3s8;s4d5;s6d7;d11;s11;;s15;;;;;;;;s17s19s20;s21s22s23;d12s15;s16s18s26;s17s27;d16;d17;s13s24;s14s25;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:3.4678,-3.7534,0;1.7328,-3.7508,0;.8679,.5078,0;3.4663,-4.7586,0;1.7313,-4.756,0;;.8679,-1.5035,0;1.7371,-1.0057,0;2.6011,-3.2546,0;2.6037,-1.5046,0;3.4722,-1.0081,0;1.7357,0,0;2.598,-5.265,0;0,-1.0057,0;3.4726,-.0003,0;4.4307,-1.3199,0;7.7734,-.5056,0;4.4313,.3108,0;6.7731,-1.5053,0;6.7737,.4947,0;10.2731,-1.3724,0;9.2734,-.3721,0;9.2728,-2.3721,0;3.4618,-6.7663,0;-.8639,-2.5069,0;6.7734,-.5053,0;9.2731,-1.3721,0;2.6012,.5067,0;5.0234,-.5047,0;8.2731,-1.3718,0;4.7394,-2.2711,0;8.2737,.3603,0;2.5965,-6.265,0;-.8653,-1.5069,0;3.9008,-3.5034,0;1.3005,-3.4995,0;.8679,1.0078,0;3.8996,-5.008,0;1.2972,-5.004,0;-.4337,.2487,0;.8677,-2.0035,0;4.2281,.7676,0;4.8644,.5607,0;7.2731,-1.5054,0;6.2731,-1.5051,0;6.7729,-2.0053,0;6.2737,.4949,0;7.2737,.4946,0;6.7739,.9947,0;10.273,-1.8724,0;10.2733,-.8725,0;10.7731,-1.3726,0;9.7734,-.3723,0;8.7734,-.372,0;9.2736,.1279,0;8.7728,-2.372,0;9.7728,-2.3723,0;9.2726,-2.8721,0;3.7124,-6.3337,0;3.2111,-7.1989,0;3.8944,-7.017,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;8.023,-1.8047,0;

Duplicates CHEMBL5190990_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190990_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190990_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190990_t0.sdf

Formula	C₂₇H₃₁N₃O₄
MW	461.56
InChIKey	YPVRJPRQVKQNIY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.8969
PSA	80.76
MR	136.747
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.78901
PM7_Total_Energy_ev	-5474.25672
PM7_Electronic_Energy_ev	-52578.31308
PM7_Dipole_Debye	6.29809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	458.2
PM7_COSMO_Volue_cubic_ang	573.87
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	3.467241582041689
OPENEYE_Name	~{N}-~{tert}-butyl-2-[7-methoxy-9-(4-methoxyphenyl)-1-oxo-3~{H}-pyrrolo[3,4-b]quinolin-2-yl]-2-methyl-propanamide
SMILES	c1cc(ccc1c2c3cc(ccc3nc4c2C(=O)N(C4)C(C(=O)NC(C)(C)C)(C)C)OC)OC
Canonical_SMILES	COc1ccc2c(c1)c(c1ccc(cc1)OC)c1c(n2)CN(C1=O)C(C(=O)NC(C)(C)C)(C)C
InChI	1/C27H31N3O4/c1-26(2,3)29-25(32)27(4,5)30-15-21-23(24(30)31)22(16-8-10-17(33-6)11-9-16)19-14-18(34-7)12-13-20(19)28-21/h8-14H,15H2,1-7H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H31N3O4/c1-26(2,3)29-25(32)27(4,5)30-15-21-23(24(30)31)22(16-8-10-17(33-6)11-9-16)19-14-18(34-7)12-13-20(19)28-21/h8-14H,15H2,1-7H3,(H,29,32)
AuxInfo	1/1/N:21,22,23,19,20,24,25,1,2,4,5,6,3,7,18,9,13,14,8,12,15,10,11,16,17,27,26,28,30,29,31,32,33,34/E:(1,2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;d8s9;s10;s3s8;s4d5;s6d7;d11;s11;;s15;;;;;;;;s17s19s20;s21s22s23;d12s15;s16s18s26;s17s27;d16;d17;s13s24;s14s25;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:3.4678,-3.7534,0;1.7328,-3.7508,0;.8679,.5078,0;3.4663,-4.7586,0;1.7313,-4.756,0;;.8679,-1.5035,0;1.7371,-1.0057,0;2.6011,-3.2546,0;2.6037,-1.5046,0;3.4722,-1.0081,0;1.7357,0,0;2.598,-5.265,0;0,-1.0057,0;3.4726,-.0003,0;4.4307,-1.3199,0;7.7734,-.5056,0;4.4313,.3108,0;6.7731,-1.5053,0;6.7737,.4947,0;10.2731,-1.3724,0;9.2734,-.3721,0;9.2728,-2.3721,0;3.4618,-6.7663,0;-.8639,-2.5069,0;6.7734,-.5053,0;9.2731,-1.3721,0;2.6012,.5067,0;5.0234,-.5047,0;8.2731,-1.3718,0;4.7394,-2.2711,0;8.2737,.3603,0;2.5965,-6.265,0;-.8653,-1.5069,0;3.9008,-3.5034,0;1.3005,-3.4995,0;.8679,1.0078,0;3.8996,-5.008,0;1.2972,-5.004,0;-.4337,.2487,0;.8677,-2.0035,0;4.2281,.7676,0;4.8644,.5607,0;7.2731,-1.5054,0;6.2731,-1.5051,0;6.7729,-2.0053,0;6.2737,.4949,0;7.2737,.4946,0;6.7739,.9947,0;10.273,-1.8724,0;10.2733,-.8725,0;10.7731,-1.3726,0;9.7734,-.3723,0;8.7734,-.372,0;9.2736,.1279,0;8.7728,-2.372,0;9.7728,-2.3723,0;9.2726,-2.8721,0;3.7124,-6.3337,0;3.2111,-7.1989,0;3.8944,-7.017,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;8.023,-1.8047,0;
Duplicates	CHEMBL5190990_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190990_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190990_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190990_t0.sdf