CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111079_s0_t0 (12021)

Formula C₉H₇NO₅

MW 209.16

InChIKey XKNCUCAELZSTLS-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.3

logP -1.3583

PSA 107.19

MR 51.9174

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.18872

PM7_Total_Energy_ev -2860.95243

PM7_Electronic_Energy_ev -15221.17954

PM7_Dipole_Debye 4.06374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.185

PM7_LUMO_Energy_ev -2.196

PM7_COSMO_Area_square_ang 208.37

PM7_COSMO_Volue_cubic_ang 216.54

PM7_Electron_Affinity_ev 2.196

PM7_Ionization_Energy_ev 10.185

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -6.1905

PM7_Electronigativity_ev 6.1905

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 4.796881993991739

OPENEYE_Name (2~{R},3~{S})-3,6-dihydroxy-5-oxo-2,3-dihydroindole-2-carboxylic acid

SMILES C1=C2C(=NC(C2O)C(=O)O)C=C(C1=O)O

Canonical_SMILES OC(=O)[C@@H]1N=C2C(=CC(=O)C(=C2)O)[C@@H]1O

InChI 1/C9H7NO5/c11-5-1-3-4(2-6(5)12)10-7(8(3)13)9(14)15/h1-2,7-8,12-13H,(H,14,15)/f/h14H

InChI_3D 1S/C9H7NO5/c11-5-1-3-4(2-6(5)12)10-7(8(3)13)9(14)15/h1-2,7-8,12-13H,(H,14,15)/t7-,8+/m1/s1

AuxInfo 1/1/N:1,2,3,5,6,4,9,8,7,10,11,13,15,12,14/E:(14,15)/F:1,2,3,5,6,4,9,8,7,10,11,13,15,14,12/rA:22cCCCCCCCCCNOOOOOHHHHHHH/rB:;d1;d2;s2s3;s1s4;;s3;s7s8;d5s9;d6;d7;s4;s7;s8;s1;s2;s8;s9;s13;s14;s15;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;4.0289,1.1715,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.8653,-.5013,0;4.98,.8626,0;-.8675,1.5032,0;3.8209,2.1496,0;4.2093,-1.1876,0;.8677,-.9978,0;.868,2.0138,0;2.4904,-.7693,0;3.6574,.1677,0;-1.2998,1.252,0;4.1924,2.4842,0;4.2093,-1.6876,0;

Duplicates CHEMBL111079_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111079_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111079_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111079_s0_t0.sdf

Formula	C₉H₇NO₅
MW	209.16
InChIKey	XKNCUCAELZSTLS-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.3
logP	-1.3583
PSA	107.19
MR	51.9174
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.18872
PM7_Total_Energy_ev	-2860.95243
PM7_Electronic_Energy_ev	-15221.17954
PM7_Dipole_Debye	4.06374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.185
PM7_LUMO_Energy_ev	-2.196
PM7_COSMO_Area_square_ang	208.37
PM7_COSMO_Volue_cubic_ang	216.54
PM7_Electron_Affinity_ev	2.196
PM7_Ionization_Energy_ev	10.185
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-6.1905
PM7_Electronigativity_ev	6.1905
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	4.796881993991739
OPENEYE_Name	(2~{R},3~{S})-3,6-dihydroxy-5-oxo-2,3-dihydroindole-2-carboxylic acid
SMILES	C1=C2C(=NC(C2O)C(=O)O)C=C(C1=O)O
Canonical_SMILES	OC(=O)[C@@H]1N=C2C(=CC(=O)C(=C2)O)[C@@H]1O
InChI	1/C9H7NO5/c11-5-1-3-4(2-6(5)12)10-7(8(3)13)9(14)15/h1-2,7-8,12-13H,(H,14,15)/f/h14H
InChI_3D	1S/C9H7NO5/c11-5-1-3-4(2-6(5)12)10-7(8(3)13)9(14)15/h1-2,7-8,12-13H,(H,14,15)/t7-,8+/m1/s1
AuxInfo	1/1/N:1,2,3,5,6,4,9,8,7,10,11,13,15,12,14/E:(14,15)/F:1,2,3,5,6,4,9,8,7,10,11,13,15,14,12/rA:22cCCCCCCCCCNOOOOOHHHHHHH/rB:;d1;d2;s2s3;s1s4;;s3;s7s8;d5s9;d6;d7;s4;s7;s8;s1;s2;s8;s9;s13;s14;s15;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;4.0289,1.1715,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.8653,-.5013,0;4.98,.8626,0;-.8675,1.5032,0;3.8209,2.1496,0;4.2093,-1.1876,0;.8677,-.9978,0;.868,2.0138,0;2.4904,-.7693,0;3.6574,.1677,0;-1.2998,1.252,0;4.1924,2.4842,0;4.2093,-1.6876,0;
Duplicates	CHEMBL111079_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111079_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111079_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111079_s0_t0.sdf