CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177967_s0 (94173)

Formula C₉H₈O₃

MW 164.16

InChIKey HALONVPKHYIEQU-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.2111

PSA 49.83

MR 41.7648

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.53747

PM7_Total_Energy_ev -2097.90819

PM7_Electronic_Energy_ev -10197.7911

PM7_Dipole_Debye 2.14217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.034

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 193.11

PM7_COSMO_Volue_cubic_ang 193.86

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 10.034

PM7_Energy_Gap_ev 9.74

PM7_Global_Hardness_ev 4.87

PM7_Global_Softness_ev 0.2053388090349076

PM7_Chemical_Potential_ev -5.164

PM7_Electronigativity_ev 5.164

PM7_Back_Donation_Energy_ev -1.2175

PM7_Electrophilicity_ev 2.737874332648871

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

SMILES c1ccc(cc1)C2C(O2)C(=O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H]1c1ccccc1

InChI 1/C9H8O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H,(H,10,11)/f/h10H

InChI_3D 1S/C9H8O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H,(H,10,11)/t7-,8+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,12,11/E:(2,3)(4,5)(10,11)/F:1,2,3,4,5,6,8,9,7,12,10,11/E:(2,3)(4,5)/rA:20cCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;s8s9;s7;s1;s2;s3;s4;s5;s8;s9;s12;/rC:-2.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;-1.121,1.33,0;-1.7133,-.3008,0;-.9399,.3413,0;1.9399,.3413,0;;1,0,0;2.7055,-.302,0;.5,.8682,0;2.1143,1.326,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;-.0866,-.4924,0;1.0866,-.4924,0;2.5843,1.4967,0;

Duplicates ChEBI177967_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177967_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177967_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177967_s0.sdf

Formula	C₉H₈O₃
MW	164.16
InChIKey	HALONVPKHYIEQU-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.2111
PSA	49.83
MR	41.7648
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.53747
PM7_Total_Energy_ev	-2097.90819
PM7_Electronic_Energy_ev	-10197.7911
PM7_Dipole_Debye	2.14217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.034
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	193.11
PM7_COSMO_Volue_cubic_ang	193.86
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	10.034
PM7_Energy_Gap_ev	9.74
PM7_Global_Hardness_ev	4.87
PM7_Global_Softness_ev	0.2053388090349076
PM7_Chemical_Potential_ev	-5.164
PM7_Electronigativity_ev	5.164
PM7_Back_Donation_Energy_ev	-1.2175
PM7_Electrophilicity_ev	2.737874332648871
OPENEYE_Name	(2~{S},3~{R})-3-phenyloxirane-2-carboxylic acid
SMILES	c1ccc(cc1)C2C(O2)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H]1c1ccccc1
InChI	1/C9H8O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H,(H,10,11)/f/h10H
InChI_3D	1S/C9H8O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H,(H,10,11)/t7-,8+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,12,11/E:(2,3)(4,5)(10,11)/F:1,2,3,4,5,6,8,9,7,12,10,11/E:(2,3)(4,5)/rA:20cCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;s8s9;s7;s1;s2;s3;s4;s5;s8;s9;s12;/rC:-2.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;-1.121,1.33,0;-1.7133,-.3008,0;-.9399,.3413,0;1.9399,.3413,0;;1,0,0;2.7055,-.302,0;.5,.8682,0;2.1143,1.326,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;-.0866,-.4924,0;1.0866,-.4924,0;2.5843,1.4967,0;
Duplicates	ChEBI177967_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177967_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177967_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177967_s0.sdf