CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2003 (435)

Formula C₉H₇NO₄

MW 193.16

InChIKey YFTGOBNOJKXZJC-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.42

logP 1.2773

PSA 93.55

MR 49.304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.72364

PM7_Total_Energy_ev -2566.89497

PM7_Electronic_Energy_ev -13121.62981

PM7_Dipole_Debye 2.3812

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 203.64

PM7_COSMO_Volue_cubic_ang 206.13

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 3.239684804732222

OPENEYE_Name 5,6-dihydroxy-1~{H}-indole-2-carboxylic acid

SMILES c1c2cc([nH]c2cc(c1O)O)C(=O)O

Canonical_SMILES Oc1cc2[nH]c(cc2cc1O)C(=O)O

InChI 1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/f/h13H

InChI_3D 1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)

AuxInfo 1/1/N:2,1,3,4,5,8,6,7,9,10,12,13,11,14/E:(13,14)/F:2,1,3,4,5,8,6,7,9,10,12,13,14,11/rA:21nCCCCCCCCCNOOOOHHHHHHH/rB:;;d1s2;d3s4;s1;s3d6;d2;s8;s5s8;d9;s6;s7;s9;s1;s2;s3;s10;s12;s13;s14;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.7859,-.3636,0;-.8653,-.5013,0;-.8675,1.5032,0;4.7857,1.3684,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;2.8483,1.7924,0;-.8646,-1.0013,0;-1.2998,1.252,0;5.2857,1.3684,0;

Duplicates ChEBI2003

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2003.sdf

Formula	C₉H₇NO₄
MW	193.16
InChIKey	YFTGOBNOJKXZJC-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.42
logP	1.2773
PSA	93.55
MR	49.304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.72364
PM7_Total_Energy_ev	-2566.89497
PM7_Electronic_Energy_ev	-13121.62981
PM7_Dipole_Debye	2.3812
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	203.64
PM7_COSMO_Volue_cubic_ang	206.13
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	3.239684804732222
OPENEYE_Name	5,6-dihydroxy-1~{H}-indole-2-carboxylic acid
SMILES	c1c2cc([nH]c2cc(c1O)O)C(=O)O
Canonical_SMILES	Oc1cc2[nH]c(cc2cc1O)C(=O)O
InChI	1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/f/h13H
InChI_3D	1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)
AuxInfo	1/1/N:2,1,3,4,5,8,6,7,9,10,12,13,11,14/E:(13,14)/F:2,1,3,4,5,8,6,7,9,10,12,13,14,11/rA:21nCCCCCCCCCNOOOOHHHHHHH/rB:;;d1s2;d3s4;s1;s3d6;d2;s8;s5s8;d9;s6;s7;s9;s1;s2;s3;s10;s12;s13;s14;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.7859,-.3636,0;-.8653,-.5013,0;-.8675,1.5032,0;4.7857,1.3684,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;2.8483,1.7924,0;-.8646,-1.0013,0;-1.2998,1.252,0;5.2857,1.3684,0;
Duplicates	ChEBI2003
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2003.sdf