CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197517_t0 (2540391)

Formula C₂₁H₂₇N₃O₃

MW 369.46

InChIKey GAYWLRKJPUEKBQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.5297

PSA 71.53

MR 109.785

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.91246

PM7_Total_Energy_ev -4388.82804

PM7_Electronic_Energy_ev -37744.5128

PM7_Dipole_Debye 6.89231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -1.335

PM7_COSMO_Area_square_ang 378.65

PM7_COSMO_Volue_cubic_ang 462.74

PM7_Electron_Affinity_ev 1.335

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 3.4574627236580517

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

SMILES c1cc(cc2c1nc3c(c2C)C(=O)N(C3)C(C(=O)NC(C)(C)C)(C)C)OC

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

InChI 1/C21H27N3O3/c1-12-14-10-13(27-7)8-9-15(14)22-16-11-24(18(25)17(12)16)21(5,6)19(26)23-20(2,3)4/h8-10H,11H2,1-7H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H27N3O3/c1-12-14-10-13(27-7)8-9-15(14)22-16-11-24(18(25)17(12)16)21(5,6)19(26)23-20(2,3)4/h8-10H,11H2,1-7H3,(H,23,26)

AuxInfo 1/1/N:13,16,17,18,14,15,19,2,1,3,12,6,8,4,7,9,5,10,11,21,20,22,24,23,25,26,27/E:(2,3,4)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;s5;;s9;s6;;;;;;;s11s14s15;s16s17s18;d7s9;s10s12s20;s11s21;d10;d11;s8s19;s1;s2;s3;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;3.4722,-1.0081,0;2.6037,-1.5046,0;1.7357,0,0;0,-1.0057,0;3.4726,-.0003,0;4.4307,-1.3199,0;7.7734,-.5056,0;4.4313,.3108,0;2.6022,-2.5046,0;6.7731,-1.5053,0;6.7737,.4947,0;10.2731,-1.3724,0;9.2734,-.3721,0;9.2728,-2.3721,0;-.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;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;4.2281,.7676,0;4.8644,.5607,0;3.1022,-2.5054,0;2.1022,-2.5038,0;2.6014,-3.0046,0;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;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;8.023,-1.8047,0;

Duplicates CHEMBL5197517_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197517_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197517_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197517_t0.sdf

Formula	C₂₁H₂₇N₃O₃
MW	369.46
InChIKey	GAYWLRKJPUEKBQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.5297
PSA	71.53
MR	109.785
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.91246
PM7_Total_Energy_ev	-4388.82804
PM7_Electronic_Energy_ev	-37744.5128
PM7_Dipole_Debye	6.89231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-1.335
PM7_COSMO_Area_square_ang	378.65
PM7_COSMO_Volue_cubic_ang	462.74
PM7_Electron_Affinity_ev	1.335
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	3.4574627236580517
OPENEYE_Name	~{N}-~{tert}-butyl-2-(7-methoxy-9-methyl-1-oxo-3~{H}-pyrrolo[3,4-b]quinolin-2-yl)-2-methyl-propanamide
SMILES	c1cc(cc2c1nc3c(c2C)C(=O)N(C3)C(C(=O)NC(C)(C)C)(C)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(C)c1c(n2)CN(C1=O)C(C(=O)NC(C)(C)C)(C)C
InChI	1/C21H27N3O3/c1-12-14-10-13(27-7)8-9-15(14)22-16-11-24(18(25)17(12)16)21(5,6)19(26)23-20(2,3)4/h8-10H,11H2,1-7H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H27N3O3/c1-12-14-10-13(27-7)8-9-15(14)22-16-11-24(18(25)17(12)16)21(5,6)19(26)23-20(2,3)4/h8-10H,11H2,1-7H3,(H,23,26)
AuxInfo	1/1/N:13,16,17,18,14,15,19,2,1,3,12,6,8,4,7,9,5,10,11,21,20,22,24,23,25,26,27/E:(2,3,4)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;s5;;s9;s6;;;;;;;s11s14s15;s16s17s18;d7s9;s10s12s20;s11s21;d10;d11;s8s19;s1;s2;s3;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;3.4722,-1.0081,0;2.6037,-1.5046,0;1.7357,0,0;0,-1.0057,0;3.4726,-.0003,0;4.4307,-1.3199,0;7.7734,-.5056,0;4.4313,.3108,0;2.6022,-2.5046,0;6.7731,-1.5053,0;6.7737,.4947,0;10.2731,-1.3724,0;9.2734,-.3721,0;9.2728,-2.3721,0;-.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;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;4.2281,.7676,0;4.8644,.5607,0;3.1022,-2.5054,0;2.1022,-2.5038,0;2.6014,-3.0046,0;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;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;8.023,-1.8047,0;
Duplicates	CHEMBL5197517_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197517_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197517_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197517_t0.sdf