CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186762_s0 (101255)

Formula C₉H₈O₃

MW 164.16

InChIKey OTOXILWYOKJRNV-UHFFFAOYNA-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 2

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 0.19

logP 1.031

PSA 49.83

MR 42.216

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.56115

PM7_Total_Energy_ev -2097.37408

PM7_Electronic_Energy_ev -10337.8835

PM7_Dipole_Debye 3.22986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 190.86

PM7_COSMO_Volue_cubic_ang 193.52

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 9.156

PM7_Global_Hardness_ev 4.578

PM7_Global_Softness_ev 0.218435998252512

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.1445

PM7_Electrophilicity_ev 2.6793587811271298

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

SMILES c1ccc(c(c1)C2C(O2)C=O)O

Canonical_SMILES O=C[C@H]1O[C@@H]1c1ccccc1O

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

InChI_3D 1S/C9H8O3/c10-5-8-9(12-8)6-3-1-2-4-7(6)11/h1-5,8-9,11H/t8-,9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,5,6,9,8,10,12,11/rA:20cCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;d7;s8s9;s6;s1;s2;s3;s4;s7;s8;s9;s12;/rC:-2.6476,.0337,0;-2.8277,1.0174,0;-1.7076,-.3076,0;-2.0601,1.6663,0;-.9399,.3413,0;-1.1123,1.3316,0;1.9399,.3413,0;;1,0,0;2.7055,-.302,0;.5,.8682,0;-.3486,1.9772,0;-3.0294,-.2891,0;-3.2984,1.186,0;-1.6197,-.7998,0;-2.1501,2.1581,0;2.0271,.8337,0;-.0866,-.4924,0;1.0866,-.4924,0;-.4372,2.4693,0;

Duplicates ChEBI186762_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186762_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186762_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186762_s0.sdf

Formula	C₉H₈O₃
MW	164.16
InChIKey	OTOXILWYOKJRNV-UHFFFAOYNA-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	2
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	0.19
logP	1.031
PSA	49.83
MR	42.216
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.56115
PM7_Total_Energy_ev	-2097.37408
PM7_Electronic_Energy_ev	-10337.8835
PM7_Dipole_Debye	3.22986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	190.86
PM7_COSMO_Volue_cubic_ang	193.52
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	9.156
PM7_Global_Hardness_ev	4.578
PM7_Global_Softness_ev	0.218435998252512
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.1445
PM7_Electrophilicity_ev	2.6793587811271298
OPENEYE_Name	(2~{S},3~{R})-3-(2-hydroxyphenyl)oxirane-2-carbaldehyde
SMILES	c1ccc(c(c1)C2C(O2)C=O)O
Canonical_SMILES	O=C[C@H]1O[C@@H]1c1ccccc1O
InChI	1/C9H8O3/c10-5-8-9(12-8)6-3-1-2-4-7(6)11/h1-5,8-9,11H
InChI_3D	1S/C9H8O3/c10-5-8-9(12-8)6-3-1-2-4-7(6)11/h1-5,8-9,11H/t8-,9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,5,6,9,8,10,12,11/rA:20cCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;d7;s8s9;s6;s1;s2;s3;s4;s7;s8;s9;s12;/rC:-2.6476,.0337,0;-2.8277,1.0174,0;-1.7076,-.3076,0;-2.0601,1.6663,0;-.9399,.3413,0;-1.1123,1.3316,0;1.9399,.3413,0;;1,0,0;2.7055,-.302,0;.5,.8682,0;-.3486,1.9772,0;-3.0294,-.2891,0;-3.2984,1.186,0;-1.6197,-.7998,0;-2.1501,2.1581,0;2.0271,.8337,0;-.0866,-.4924,0;1.0866,-.4924,0;-.4372,2.4693,0;
Duplicates	ChEBI186762_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186762_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186762_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186762_s0.sdf