CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193660_s0 (106973)

Formula C₉H₈O₂

MW 148.16

InChIKey MNDACYSEJXGHML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.3254

PSA 29.6

MR 40.193

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.35418

PM7_Total_Energy_ev -1801.9667

PM7_Electronic_Energy_ev -8613.70101

PM7_Dipole_Debye 1.72431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.959

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 183.46

PM7_COSMO_Volue_cubic_ang 183.33

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 9.959

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 2.6454320231628574

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

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

Canonical_SMILES O=C[C@H]1O[C@@H]1c1ccccc1

InChI 1/C9H8O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-6,8-9H

InChI_3D 1S/C9H8O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-6,8-9H/t8-,9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,9,8,10,11/E:(2,3)(4,5)/rA:19cCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;s8s9;s1;s2;s3;s4;s5;s7;s8;s9;/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;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;2.0271,.8337,0;-.0866,-.4924,0;1.0866,-.4924,0;

Duplicates ChEBI193660_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193660_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193660_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193660_s0.sdf

Formula	C₉H₈O₂
MW	148.16
InChIKey	MNDACYSEJXGHML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.3254
PSA	29.6
MR	40.193
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.35418
PM7_Total_Energy_ev	-1801.9667
PM7_Electronic_Energy_ev	-8613.70101
PM7_Dipole_Debye	1.72431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.959
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	183.46
PM7_COSMO_Volue_cubic_ang	183.33
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	9.959
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	2.6454320231628574
OPENEYE_Name	(2~{S},3~{R})-3-phenyloxirane-2-carbaldehyde
SMILES	c1ccc(cc1)C2C(O2)C=O
Canonical_SMILES	O=C[C@H]1O[C@@H]1c1ccccc1
InChI	1/C9H8O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-6,8-9H
InChI_3D	1S/C9H8O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-6,8-9H/t8-,9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,9,8,10,11/E:(2,3)(4,5)/rA:19cCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;s8s9;s1;s2;s3;s4;s5;s7;s8;s9;/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;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;2.0271,.8337,0;-.0866,-.4924,0;1.0866,-.4924,0;
Duplicates	ChEBI193660_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193660_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193660_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193660_s0.sdf