CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24809 (7475)

Formula C₉H₇NO₂

MW 161.16

InChIKey KMAKOBLIOCQGJP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 1.8661

PSA 53.09

MR 45.258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.85084

PM7_Total_Energy_ev -1976.55807

PM7_Electronic_Energy_ev -9925.6397

PM7_Dipole_Debye 4.52678

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 182.36

PM7_COSMO_Volue_cubic_ang 182.49

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 2.742612245505417

OPENEYE_Name 1~{H}-indole-3-carboxylic acid

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)O

Canonical_SMILES OC(=O)c1c[nH]c2c1cccc2

InChI 1/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/f/h11H

InChI_3D 1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(11,12)/F:1,2,3,4,5,6,7,8,9,10,12,11/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5s8;d9;s9;s1;s2;s3;s4;s5;s10;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;4.1354,-1.9471,0;

Duplicates ChEBI24809

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24809.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24809.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24809.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	KMAKOBLIOCQGJP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	1.8661
PSA	53.09
MR	45.258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.85084
PM7_Total_Energy_ev	-1976.55807
PM7_Electronic_Energy_ev	-9925.6397
PM7_Dipole_Debye	4.52678
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	182.36
PM7_COSMO_Volue_cubic_ang	182.49
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	2.742612245505417
OPENEYE_Name	1~{H}-indole-3-carboxylic acid
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)O
Canonical_SMILES	OC(=O)c1c[nH]c2c1cccc2
InChI	1/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/f/h11H
InChI_3D	1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(11,12)/F:1,2,3,4,5,6,7,8,9,10,12,11/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5s8;d9;s9;s1;s2;s3;s4;s5;s10;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;4.1354,-1.9471,0;
Duplicates	ChEBI24809
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24809.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24809.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24809.sdf