CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50004 (14279)

Formula C₁₄H₁₂O

MW 196.25

InChIKey ARCJQKUWGAZPFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.4992

PSA 12.53

MR 59.673

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.55985

PM7_Total_Energy_ev -2174.9316

PM7_Electronic_Energy_ev -13341.40699

PM7_Dipole_Debye 1.64857

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 227.15

PM7_COSMO_Volue_cubic_ang 253.79

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 9.6

PM7_Global_Hardness_ev 4.8

PM7_Global_Softness_ev 0.20833333333333334

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -1.2

PM7_Electrophilicity_ev 2.3246016666666667

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

SMILES c1ccc(cc1)C2C(O2)c3ccccc3

Canonical_SMILES O1[C@H]([C@H]1c1ccccc1)c1ccccc1

InChI 1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H

InChI_3D 1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:27cCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;/rC:-2.8296,1.0276,0;3.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;3.6581,.0424,0;3.0659,1.6732,0;-1.121,1.33,0;-1.7133,-.3008,0;2.7133,-.3008,0;2.121,1.33,0;-.9399,.3413,0;1.9399,.3413,0;;1,0,0;.5,.8682,0;-3.2996,1.1982,0;4.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;4.0413,-.2788,0;3.1538,2.1654,0;-.7392,1.6528,0;-1.6275,-.7934,0;2.6275,-.7934,0;1.7392,1.6528,0;-.0866,-.4924,0;1.0866,-.4924,0;

Duplicates ChEBI50004;ChEBI50008;ChEBI50009

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50004.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50004.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50004.sdf

Formula	C₁₄H₁₂O
MW	196.25
InChIKey	ARCJQKUWGAZPFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.4992
PSA	12.53
MR	59.673
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.55985
PM7_Total_Energy_ev	-2174.9316
PM7_Electronic_Energy_ev	-13341.40699
PM7_Dipole_Debye	1.64857
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	227.15
PM7_COSMO_Volue_cubic_ang	253.79
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	9.6
PM7_Global_Hardness_ev	4.8
PM7_Global_Softness_ev	0.20833333333333334
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-1.2
PM7_Electrophilicity_ev	2.3246016666666667
OPENEYE_Name	(2~{S},3~{R})-2,3-diphenyloxirane
SMILES	c1ccc(cc1)C2C(O2)c3ccccc3
Canonical_SMILES	O1[C@H]([C@H]1c1ccccc1)c1ccccc1
InChI	1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H
InChI_3D	1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:27cCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;/rC:-2.8296,1.0276,0;3.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;3.6581,.0424,0;3.0659,1.6732,0;-1.121,1.33,0;-1.7133,-.3008,0;2.7133,-.3008,0;2.121,1.33,0;-.9399,.3413,0;1.9399,.3413,0;;1,0,0;.5,.8682,0;-3.2996,1.1982,0;4.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;4.0413,-.2788,0;3.1538,2.1654,0;-.7392,1.6528,0;-1.6275,-.7934,0;2.6275,-.7934,0;1.7392,1.6528,0;-.0866,-.4924,0;1.0866,-.4924,0;
Duplicates	ChEBI50004;ChEBI50008;ChEBI50009
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50004.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50004.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50004.sdf