CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107661_s0_t0 (8186)

Formula C₁₀H₉NO₄

MW 207.19

InChIKey FCLUIOWZXOVXDW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.65

logP 0.061

PSA 86.96

MR 55.6006

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.76866

PM7_Total_Energy_ev -2715.99735

PM7_Electronic_Energy_ev -15091.00826

PM7_Dipole_Debye 4.13756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.042

PM7_LUMO_Energy_ev -1.993

PM7_COSMO_Area_square_ang 216.83

PM7_COSMO_Volue_cubic_ang 229.5

PM7_Electron_Affinity_ev 1.993

PM7_Ionization_Energy_ev 10.042

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -6.0175

PM7_Electronigativity_ev 6.0175

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 4.498733538327743

OPENEYE_Name (2~{R})-6-hydroxy-2-methyl-5-oxo-3~{H}-indole-2-carboxylic acid

SMILES C1=C2C(=NC(C2)(C(=O)O)C)C=C(C1=O)O

Canonical_SMILES O=C1C=C2C[C@](N=C2C=C1O)(C)C(=O)O

InChI 1/C10H9NO4/c1-10(9(14)15)4-5-2-7(12)8(13)3-6(5)11-10/h2-3,13H,4H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C10H9NO4/c1-10(9(14)15)4-5-2-7(12)8(13)3-6(5)11-10/h2-3,13H,4H2,1H3,(H,14,15)/t10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,5,6,4,7,9,11,12,14,13,15/E:(14,15)/F:10,1,2,8,3,5,6,4,7,9,11,12,14,15,13/rA:24cCCCCCCCCCCNOOOOHHHHHHHHH/rB:;d1;d2;s2s3;s1s4;;s3;s7s8;s9;d5s9;d6;d7;s4;s7;s1;s2;s8;s8;s10;s10;s10;s14;s15;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;4.5863,-.6686,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;2.6938,1.3169,0;-.8653,-.5013,0;4.3785,-1.6468,0;-.8675,1.5032,0;5.5374,-.3596,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-1.2998,1.252,0;5.909,-.6941,0;

Duplicates CHEMBL107661_s0_t0;CHEMBL2111701_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107661_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107661_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107661_s0_t0.sdf

Formula	C₁₀H₉NO₄
MW	207.19
InChIKey	FCLUIOWZXOVXDW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.65
logP	0.061
PSA	86.96
MR	55.6006
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.76866
PM7_Total_Energy_ev	-2715.99735
PM7_Electronic_Energy_ev	-15091.00826
PM7_Dipole_Debye	4.13756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.042
PM7_LUMO_Energy_ev	-1.993
PM7_COSMO_Area_square_ang	216.83
PM7_COSMO_Volue_cubic_ang	229.5
PM7_Electron_Affinity_ev	1.993
PM7_Ionization_Energy_ev	10.042
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-6.0175
PM7_Electronigativity_ev	6.0175
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	4.498733538327743
OPENEYE_Name	(2~{R})-6-hydroxy-2-methyl-5-oxo-3~{H}-indole-2-carboxylic acid
SMILES	C1=C2C(=NC(C2)(C(=O)O)C)C=C(C1=O)O
Canonical_SMILES	O=C1C=C2C[C@](N=C2C=C1O)(C)C(=O)O
InChI	1/C10H9NO4/c1-10(9(14)15)4-5-2-7(12)8(13)3-6(5)11-10/h2-3,13H,4H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C10H9NO4/c1-10(9(14)15)4-5-2-7(12)8(13)3-6(5)11-10/h2-3,13H,4H2,1H3,(H,14,15)/t10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,5,6,4,7,9,11,12,14,13,15/E:(14,15)/F:10,1,2,8,3,5,6,4,7,9,11,12,14,15,13/rA:24cCCCCCCCCCCNOOOOHHHHHHHHH/rB:;d1;d2;s2s3;s1s4;;s3;s7s8;s9;d5s9;d6;d7;s4;s7;s1;s2;s8;s8;s10;s10;s10;s14;s15;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;4.5863,-.6686,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;2.6938,1.3169,0;-.8653,-.5013,0;4.3785,-1.6468,0;-.8675,1.5032,0;5.5374,-.3596,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-1.2998,1.252,0;5.909,-.6941,0;
Duplicates	CHEMBL107661_s0_t0;CHEMBL2111701_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107661_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107661_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107661_s0_t0.sdf