CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193983_s0 (107320)

Formula C₉H₈O₄

MW 180.16

InChIKey QNJOLQNPVQFSBN-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 0.9167

PSA 70.06

MR 43.7878

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.62588

PM7_Total_Energy_ev -2393.31986

PM7_Electronic_Energy_ev -11808.04523

PM7_Dipole_Debye 2.77208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 202.89

PM7_COSMO_Volue_cubic_ang 204.12

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 9.087

PM7_Global_Hardness_ev 4.5435

PM7_Global_Softness_ev 0.22009464069549906

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.135875

PM7_Electrophilicity_ev 2.7793166336524706

OPENEYE_Name (2~{S},3~{R})-3-(3-hydroxyphenyl)oxirane-2-carboxylic acid

SMILES c1cc(cc(c1)O)C2C(O2)C(=O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H]1c1cccc(c1)O

InChI 1/C9H8O4/c10-6-3-1-2-5(4-6)7-8(13-7)9(11)12/h1-4,7-8,10H,(H,11,12)/f/h11H

InChI_3D 1S/C9H8O4/c10-6-3-1-2-5(4-6)7-8(13-7)9(11)12/h1-4,7-8,10H,(H,11,12)/t7-,8+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,12,10,13,11/E:(11,12)/F:1,2,3,4,5,6,8,9,7,12,13,10,11/rA:21cCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;d7;s8s9;s6;s7;s1;s2;s3;s4;s8;s9;s12;s13;/rC:-2.6479,.0363,0;-1.7065,-.3009,0;-2.8246,1.0259,0;-1.1166,1.3309,0;-.9399,.3413,0;-2.0599,1.6782,0;1.9399,.3413,0;;1,0,0;2.7055,-.302,0;.5,.8682,0;-2.2357,2.6626,0;2.1143,1.326,0;-3.0298,-.2864,0;-1.6186,-.7931,0;-3.2953,1.1945,0;-.7334,1.652,0;-.0866,-.4924,0;1.0866,-.4924,0;-2.7059,2.8326,0;2.5843,1.4967,0;

Duplicates ChEBI193983_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193983_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193983_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193983_s0.sdf

Formula	C₉H₈O₄
MW	180.16
InChIKey	QNJOLQNPVQFSBN-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	0.9167
PSA	70.06
MR	43.7878
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.62588
PM7_Total_Energy_ev	-2393.31986
PM7_Electronic_Energy_ev	-11808.04523
PM7_Dipole_Debye	2.77208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	202.89
PM7_COSMO_Volue_cubic_ang	204.12
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	9.087
PM7_Global_Hardness_ev	4.5435
PM7_Global_Softness_ev	0.22009464069549906
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.135875
PM7_Electrophilicity_ev	2.7793166336524706
OPENEYE_Name	(2~{S},3~{R})-3-(3-hydroxyphenyl)oxirane-2-carboxylic acid
SMILES	c1cc(cc(c1)O)C2C(O2)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H]1c1cccc(c1)O
InChI	1/C9H8O4/c10-6-3-1-2-5(4-6)7-8(13-7)9(11)12/h1-4,7-8,10H,(H,11,12)/f/h11H
InChI_3D	1S/C9H8O4/c10-6-3-1-2-5(4-6)7-8(13-7)9(11)12/h1-4,7-8,10H,(H,11,12)/t7-,8+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,12,10,13,11/E:(11,12)/F:1,2,3,4,5,6,8,9,7,12,13,10,11/rA:21cCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;d7;s8s9;s6;s7;s1;s2;s3;s4;s8;s9;s12;s13;/rC:-2.6479,.0363,0;-1.7065,-.3009,0;-2.8246,1.0259,0;-1.1166,1.3309,0;-.9399,.3413,0;-2.0599,1.6782,0;1.9399,.3413,0;;1,0,0;2.7055,-.302,0;.5,.8682,0;-2.2357,2.6626,0;2.1143,1.326,0;-3.0298,-.2864,0;-1.6186,-.7931,0;-3.2953,1.1945,0;-.7334,1.652,0;-.0866,-.4924,0;1.0866,-.4924,0;-2.7059,2.8326,0;2.5843,1.4967,0;
Duplicates	ChEBI193983_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193983_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193983_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193983_s0.sdf