CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193701_s0 (107012)

Formula C₉H₈O₃

MW 164.16

InChIKey SMUQNYRNLQJOOO-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 -55.62911

PM7_Total_Energy_ev -2097.38736

PM7_Electronic_Energy_ev -10113.18642

PM7_Dipole_Debye 1.06501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 193.25

PM7_COSMO_Volue_cubic_ang 194.24

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 9.234

PM7_Global_Hardness_ev 4.617

PM7_Global_Softness_ev 0.21659085986571366

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -1.15425

PM7_Electrophilicity_ev 2.5663227203812

OPENEYE_Name (2~{S},3~{R})-3-(4-hydroxyphenyl)oxirane-2-carbaldehyde

SMILES c1cc(ccc1C2C(O2)C=O)O

Canonical_SMILES O=C[C@H]1O[C@@H]1c1ccc(cc1)O

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

InChI_3D 1S/C9H8O3/c10-5-8-9(12-8)6-1-3-7(11)4-2-6/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/E:(1,2)(3,4)/rA:20cCCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;d7;s8s9;s6;s1;s2;s3;s4;s7;s8;s9;s12;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;-.9399,.3413,0;-2.8296,1.0276,0;1.9399,.3413,0;;1,0,0;2.7055,-.302,0;.5,.8682,0;-3.7695,1.3689,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;2.0271,.8337,0;-.0866,-.4924,0;1.0866,-.4924,0;-4.1523,1.0472,0;

Duplicates ChEBI193701_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193701_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193701_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193701_s0.sdf

Formula	C₉H₈O₃
MW	164.16
InChIKey	SMUQNYRNLQJOOO-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	-55.62911
PM7_Total_Energy_ev	-2097.38736
PM7_Electronic_Energy_ev	-10113.18642
PM7_Dipole_Debye	1.06501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	193.25
PM7_COSMO_Volue_cubic_ang	194.24
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	9.234
PM7_Global_Hardness_ev	4.617
PM7_Global_Softness_ev	0.21659085986571366
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-1.15425
PM7_Electrophilicity_ev	2.5663227203812
OPENEYE_Name	(2~{S},3~{R})-3-(4-hydroxyphenyl)oxirane-2-carbaldehyde
SMILES	c1cc(ccc1C2C(O2)C=O)O
Canonical_SMILES	O=C[C@H]1O[C@@H]1c1ccc(cc1)O
InChI	1/C9H8O3/c10-5-8-9(12-8)6-1-3-7(11)4-2-6/h1-5,8-9,11H
InChI_3D	1S/C9H8O3/c10-5-8-9(12-8)6-1-3-7(11)4-2-6/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/E:(1,2)(3,4)/rA:20cCCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;d7;s8s9;s6;s1;s2;s3;s4;s7;s8;s9;s12;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;-.9399,.3413,0;-2.8296,1.0276,0;1.9399,.3413,0;;1,0,0;2.7055,-.302,0;.5,.8682,0;-3.7695,1.3689,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;2.0271,.8337,0;-.0866,-.4924,0;1.0866,-.4924,0;-4.1523,1.0472,0;
Duplicates	ChEBI193701_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193701_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193701_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193701_s0.sdf