CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50013_s0 (14282)

Formula C₁₄H₁₄O₂

MW 214.26

InChIKey IHPDTPWNFBQHEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.4536

PSA 40.46

MR 63.0256

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.24122

PM7_Total_Energy_ev -2498.58413

PM7_Electronic_Energy_ev -15964.1007

PM7_Dipole_Debye 3.54157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 239.16

PM7_COSMO_Volue_cubic_ang 272.33

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 9.293

PM7_Global_Hardness_ev 4.6465

PM7_Global_Softness_ev 0.21521575379317767

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.161625

PM7_Electrophilicity_ev 2.5631421769073497

OPENEYE_Name (1~{S},2~{R})-1,2-diphenylethane-1,2-diol

SMILES c1ccc(cc1)C(C(c2ccccc2)O)O

Canonical_SMILES O[C@H]([C@@H](c1ccccc1)O)c1ccccc1

InChI 1/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H

InChI_3D 1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:30cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12s13;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.5233,0;-.8675,6.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.5181,0;-.8675,5.5181,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-1,3.0104,0;1,4.0104,0;0,-.5,0;0,7.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.2694,0;-1.3012,5.2694,0;.5,3.0104,0;-.5,4.0104,0;-1.25,3.4434,0;1.25,3.5774,0;

Duplicates ChEBI50013_s0;ChEBI50014;ChEBI50015

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50013_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50013_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50013_s0.sdf

Formula	C₁₄H₁₄O₂
MW	214.26
InChIKey	IHPDTPWNFBQHEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.4536
PSA	40.46
MR	63.0256
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.24122
PM7_Total_Energy_ev	-2498.58413
PM7_Electronic_Energy_ev	-15964.1007
PM7_Dipole_Debye	3.54157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	239.16
PM7_COSMO_Volue_cubic_ang	272.33
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	9.293
PM7_Global_Hardness_ev	4.6465
PM7_Global_Softness_ev	0.21521575379317767
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.161625
PM7_Electrophilicity_ev	2.5631421769073497
OPENEYE_Name	(1~{S},2~{R})-1,2-diphenylethane-1,2-diol
SMILES	c1ccc(cc1)C(C(c2ccccc2)O)O
Canonical_SMILES	O[C@H]([C@@H](c1ccccc1)O)c1ccccc1
InChI	1/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H
InChI_3D	1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:30cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12s13;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.5233,0;-.8675,6.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.5181,0;-.8675,5.5181,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-1,3.0104,0;1,4.0104,0;0,-.5,0;0,7.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.2694,0;-1.3012,5.2694,0;.5,3.0104,0;-.5,4.0104,0;-1.25,3.4434,0;1.25,3.5774,0;
Duplicates	ChEBI50013_s0;ChEBI50014;ChEBI50015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50013_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50013_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50013_s0.sdf