CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190990_t1 (2533258)

Formula C₂₇H₃₁N₃O₄

MW 461.56

InChIKey GTRSMQXBTGKYBV-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 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 5.62

PSA 85.61

MR 135.516

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.24704

PM7_Total_Energy_ev -5473.08643

PM7_Electronic_Energy_ev -52756.05494

PM7_Dipole_Debye 2.97192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.244

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 459.8

PM7_COSMO_Volue_cubic_ang 563.77

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 7.244

PM7_Energy_Gap_ev 6.13

PM7_Global_Hardness_ev 3.065

PM7_Global_Softness_ev 0.3262642740619902

PM7_Chemical_Potential_ev -4.179

PM7_Electronigativity_ev 4.179

PM7_Back_Donation_Energy_ev -0.76625

PM7_Electrophilicity_ev 2.8489463295269166

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

SMILES c1cc(ccc1c2c3cc(ccc3nc4c2c(n(c4)C(C(=O)NC(C)(C)C)(C)C)O)OC)OC

Canonical_SMILES COc1ccc2c(c1)c(c1ccc(cc1)OC)c1c(n2)cn(c1O)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/h8-15,31H,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/h8-15,31H,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;s11;d11;;d15;;;;;;;;s17s19s20;s21s22s23;d12s15;s16s18s26;s17s27;s16;d17;s13s24;s14s25;s1;s2;s3;s4;s5;s6;s7;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;s31;/rC:3.4657,3.7611,0;1.7307,3.7587,0;.8679,-.4978,0;3.4643,4.7663,0;1.7293,4.7639,0;;.8679,1.5135,0;1.7357,1.0057,0;2.5988,3.2624,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;2.5961,5.2728,0;0,1.0057,0;3.4722,-.0024,0;4.4313,1.3165,0;7.7734,.5001,0;4.4307,-.3142,0;6.7731,-.4996,0;6.7737,1.5004,0;10.2731,-.3667,0;9.2734,.6336,0;9.2728,-1.3664,0;3.4601,6.774,0;-2.3826,1.3738,0;6.7734,.5004,0;9.2731,-.3664,0;2.6037,-.4989,0;5.0234,.501,0;8.2731,-.3661,0;4.7406,2.2674,0;8.2737,1.366,0;2.5948,6.2728,0;-1.5181,1.8763,0;3.8987,3.511,0;1.2984,3.5075,0;.8677,-.9978,0;3.8977,5.0156,0;1.2952,5.0121,0;-.4327,-.2506,0;.8679,2.0135,0;4.585,-.7898,0;7.2731,-.4997,0;6.2731,-.4994,0;6.7729,-.9996,0;6.2737,1.5006,0;7.2737,1.5003,0;6.7739,2.0004,0;10.273,-.8667,0;10.7731,-.3669,0;10.2733,.1333,0;9.7734,.6334,0;8.7734,.6337,0;9.2736,1.1336,0;8.7728,-1.3663,0;9.7728,-1.3666,0;9.2726,-1.8664,0;3.7107,6.3413,0;3.8928,7.0245,0;3.2095,7.2066,0;-2.6339,1.8061,0;-2.1314,.9415,0;-2.8149,1.1226,0;8.023,-.799,0;5.2298,2.3712,0;

Duplicates CHEMBL5190990_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190990_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190990_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190990_t1.sdf

Formula	C₂₇H₃₁N₃O₄
MW	461.56
InChIKey	GTRSMQXBTGKYBV-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	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	5.62
PSA	85.61
MR	135.516
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.24704
PM7_Total_Energy_ev	-5473.08643
PM7_Electronic_Energy_ev	-52756.05494
PM7_Dipole_Debye	2.97192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.244
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	459.8
PM7_COSMO_Volue_cubic_ang	563.77
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	7.244
PM7_Energy_Gap_ev	6.13
PM7_Global_Hardness_ev	3.065
PM7_Global_Softness_ev	0.3262642740619902
PM7_Chemical_Potential_ev	-4.179
PM7_Electronigativity_ev	4.179
PM7_Back_Donation_Energy_ev	-0.76625
PM7_Electrophilicity_ev	2.8489463295269166
OPENEYE_Name	~{N}-~{tert}-butyl-2-[1-hydroxy-7-methoxy-9-(4-methoxyphenyl)pyrrolo[3,4-b]quinolin-2-yl]-2-methyl-propanamide
SMILES	c1cc(ccc1c2c3cc(ccc3nc4c2c(n(c4)C(C(=O)NC(C)(C)C)(C)C)O)OC)OC
Canonical_SMILES	COc1ccc2c(c1)c(c1ccc(cc1)OC)c1c(n2)cn(c1O)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/h8-15,31H,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/h8-15,31H,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;s11;d11;;d15;;;;;;;;s17s19s20;s21s22s23;d12s15;s16s18s26;s17s27;s16;d17;s13s24;s14s25;s1;s2;s3;s4;s5;s6;s7;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;s31;/rC:3.4657,3.7611,0;1.7307,3.7587,0;.8679,-.4978,0;3.4643,4.7663,0;1.7293,4.7639,0;;.8679,1.5135,0;1.7357,1.0057,0;2.5988,3.2624,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;2.5961,5.2728,0;0,1.0057,0;3.4722,-.0024,0;4.4313,1.3165,0;7.7734,.5001,0;4.4307,-.3142,0;6.7731,-.4996,0;6.7737,1.5004,0;10.2731,-.3667,0;9.2734,.6336,0;9.2728,-1.3664,0;3.4601,6.774,0;-2.3826,1.3738,0;6.7734,.5004,0;9.2731,-.3664,0;2.6037,-.4989,0;5.0234,.501,0;8.2731,-.3661,0;4.7406,2.2674,0;8.2737,1.366,0;2.5948,6.2728,0;-1.5181,1.8763,0;3.8987,3.511,0;1.2984,3.5075,0;.8677,-.9978,0;3.8977,5.0156,0;1.2952,5.0121,0;-.4327,-.2506,0;.8679,2.0135,0;4.585,-.7898,0;7.2731,-.4997,0;6.2731,-.4994,0;6.7729,-.9996,0;6.2737,1.5006,0;7.2737,1.5003,0;6.7739,2.0004,0;10.273,-.8667,0;10.7731,-.3669,0;10.2733,.1333,0;9.7734,.6334,0;8.7734,.6337,0;9.2736,1.1336,0;8.7728,-1.3663,0;9.7728,-1.3666,0;9.2726,-1.8664,0;3.7107,6.3413,0;3.8928,7.0245,0;3.2095,7.2066,0;-2.6339,1.8061,0;-2.1314,.9415,0;-2.8149,1.1226,0;8.023,-.799,0;5.2298,2.3712,0;
Duplicates	CHEMBL5190990_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190990_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190990_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190990_t1.sdf