CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15772_p0_t0 (5160)

Formula C₉H₇NO₄

MW 193.16

InChIKey VJNCICVKUHKIIV-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 2

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 -3.76

logP -0.2762

PSA 83.47

MR 49.0895

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.30005

PM7_Total_Energy_ev -2566.31667

PM7_Electronic_Energy_ev -13193.0251

PM7_Dipole_Debye 7.6662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -1.727

PM7_COSMO_Area_square_ang 203.2

PM7_COSMO_Volue_cubic_ang 207.96

PM7_Electron_Affinity_ev 1.727

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -5.592

PM7_Electronigativity_ev 5.592

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 4.0453381630012935

OPENEYE_Name (2~{S})-5,6-dioxo-2,3-dihydro-1~{H}-indole-2-carboxylic acid

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

Canonical_SMILES OC(=O)[C@H]1NC2=CC(=O)C(=O)C=C2C1

InChI 1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(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/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,7,10,11,12,13,14/E:(13,14)/F:8,1,2,3,4,9,5,6,7,10,11,12,14,13/rA:21cCCCCCCCCCNOOOOHHHHHHH/rB:;d1;d2s3;s1;s2s5;;s3;s7s8;s4s9;d5;d6;d7;s7;s1;s2;s8;s8;s9;s10;s14;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;4.0289,1.1715,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;4.98,.8626,0;3.8209,2.1496,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;2.8483,1.7924,0;4.1924,2.4842,0;

Duplicates ChEBI15772_p0_t0;ChEBI49108_s0_p0_t0;ChEBI49109_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p0_t0.sdf

Formula	C₉H₇NO₄
MW	193.16
InChIKey	VJNCICVKUHKIIV-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	2
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	-3.76
logP	-0.2762
PSA	83.47
MR	49.0895
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.30005
PM7_Total_Energy_ev	-2566.31667
PM7_Electronic_Energy_ev	-13193.0251
PM7_Dipole_Debye	7.6662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-1.727
PM7_COSMO_Area_square_ang	203.2
PM7_COSMO_Volue_cubic_ang	207.96
PM7_Electron_Affinity_ev	1.727
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-5.592
PM7_Electronigativity_ev	5.592
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	4.0453381630012935
OPENEYE_Name	(2~{S})-5,6-dioxo-2,3-dihydro-1~{H}-indole-2-carboxylic acid
SMILES	C1=C2C(=CC(=O)C1=O)NC(C2)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1NC2=CC(=O)C(=O)C=C2C1
InChI	1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(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/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,7,10,11,12,13,14/E:(13,14)/F:8,1,2,3,4,9,5,6,7,10,11,12,14,13/rA:21cCCCCCCCCCNOOOOHHHHHHH/rB:;d1;d2s3;s1;s2s5;;s3;s7s8;s4s9;d5;d6;d7;s7;s1;s2;s8;s8;s9;s10;s14;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;4.0289,1.1715,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;4.98,.8626,0;3.8209,2.1496,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;2.8483,1.7924,0;4.1924,2.4842,0;
Duplicates	ChEBI15772_p0_t0;ChEBI49108_s0_p0_t0;ChEBI49109_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15772_p0_t0.sdf