CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197517_t1 (2540392)

Formula C₂₁H₂₇N₃O₃

MW 369.46

InChIKey XHUNSVBCFXMXSS-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 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.2528

PSA 76.38

MR 108.554

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.33936

PM7_Total_Energy_ev -4387.57641

PM7_Electronic_Energy_ev -37808.50924

PM7_Dipole_Debye 3.8473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.203

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 381.72

PM7_COSMO_Volue_cubic_ang 454.13

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 7.203

PM7_Energy_Gap_ev 6.167

PM7_Global_Hardness_ev 3.0835

PM7_Global_Softness_ev 0.32430679422733905

PM7_Chemical_Potential_ev -4.1195

PM7_Electronigativity_ev 4.1195

PM7_Back_Donation_Energy_ev -0.770875

PM7_Electrophilicity_ev 2.7517885925085133

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

SMILES c1cc(cc2c1nc3c(c2C)c(n(c3)C(C(=O)NC(C)(C)C)(C)C)O)OC

Canonical_SMILES COc1ccc2c(c1)c(C)c1c(n2)cn(c1O)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/h8-11,25H,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/h8-11,25H,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;s5;d5;;d9;s6;;;;;;;s11s14s15;s16s17s18;d7s9;s10s12s20;s11s21;s10;d11;s8s19;s1;s2;s3;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;s25;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;3.4726,1.0054,0;2.6012,1.5124,0;1.7371,0,0;0,1.0057,0;3.4722,-.0024,0;4.4313,1.3165,0;7.7734,.5001,0;4.4307,-.3142,0;2.5999,2.5124,0;6.7731,-.4996,0;6.7737,1.5004,0;10.2731,-.3667,0;9.2734,.6336,0;9.2728,-1.3664,0;-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;-1.5181,1.8763,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.585,-.7898,0;2.0999,2.5117,0;3.0998,2.5131,0;2.5992,3.0124,0;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;-2.6339,1.8061,0;-2.1314,.9415,0;-2.8149,1.1226,0;8.023,-.799,0;4.4062,2.6391,0;

Duplicates CHEMBL5197517_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197517_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197517_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197517_t1.sdf

Formula	C₂₁H₂₇N₃O₃
MW	369.46
InChIKey	XHUNSVBCFXMXSS-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	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.2528
PSA	76.38
MR	108.554
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.33936
PM7_Total_Energy_ev	-4387.57641
PM7_Electronic_Energy_ev	-37808.50924
PM7_Dipole_Debye	3.8473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.203
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	381.72
PM7_COSMO_Volue_cubic_ang	454.13
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	7.203
PM7_Energy_Gap_ev	6.167
PM7_Global_Hardness_ev	3.0835
PM7_Global_Softness_ev	0.32430679422733905
PM7_Chemical_Potential_ev	-4.1195
PM7_Electronigativity_ev	4.1195
PM7_Back_Donation_Energy_ev	-0.770875
PM7_Electrophilicity_ev	2.7517885925085133
OPENEYE_Name	~{N}-~{tert}-butyl-2-(1-hydroxy-7-methoxy-9-methyl-pyrrolo[3,4-b]quinolin-2-yl)-2-methyl-propanamide
SMILES	c1cc(cc2c1nc3c(c2C)c(n(c3)C(C(=O)NC(C)(C)C)(C)C)O)OC
Canonical_SMILES	COc1ccc2c(c1)c(C)c1c(n2)cn(c1O)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/h8-11,25H,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/h8-11,25H,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;s5;d5;;d9;s6;;;;;;;s11s14s15;s16s17s18;d7s9;s10s12s20;s11s21;s10;d11;s8s19;s1;s2;s3;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;s25;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;3.4726,1.0054,0;2.6012,1.5124,0;1.7371,0,0;0,1.0057,0;3.4722,-.0024,0;4.4313,1.3165,0;7.7734,.5001,0;4.4307,-.3142,0;2.5999,2.5124,0;6.7731,-.4996,0;6.7737,1.5004,0;10.2731,-.3667,0;9.2734,.6336,0;9.2728,-1.3664,0;-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;-1.5181,1.8763,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.585,-.7898,0;2.0999,2.5117,0;3.0998,2.5131,0;2.5992,3.0124,0;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;-2.6339,1.8061,0;-2.1314,.9415,0;-2.8149,1.1226,0;8.023,-.799,0;4.4062,2.6391,0;
Duplicates	CHEMBL5197517_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197517_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197517_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197517_t1.sdf