CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185073_s0 (2526830)

Formula C₁₅H₁₄O

MW 210.27

InChIKey ORACYDGVNJGDMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.4334

PSA 20.23

MR 66.9888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.32993

PM7_Total_Energy_ev -2325.67906

PM7_Electronic_Energy_ev -14218.28429

PM7_Dipole_Debye 1.93389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 261.31

PM7_COSMO_Volue_cubic_ang 273.77

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 2.6580813694975545

OPENEYE_Name (~{E},1~{S})-1,3-diphenylprop-2-en-1-ol

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

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

InChI 1/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12,15-16H

InChI_3D 1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12,15-16H/b12-11+/t15-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16/E:(3,4)(5,6)(7,8)(9,10)/rA:30cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s12s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;-.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,7.0233,0;-1.7335,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0181,0;-1.7335,6.0181,0;0,2.0104,0;-.866,5.5104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.866,4.5104,0;0,-.5,0;-.866,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,7.2739,0;-2.1662,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,5.7694,0;-2.1673,5.7694,0;.433,3.2604,0;-1.299,3.2604,0;-.366,4.5104,0;-2.116,4.0774,0;

Duplicates CHEMBL5185073_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185073_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185073_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185073_s0.sdf

Formula	C₁₅H₁₄O
MW	210.27
InChIKey	ORACYDGVNJGDMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.4334
PSA	20.23
MR	66.9888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.32993
PM7_Total_Energy_ev	-2325.67906
PM7_Electronic_Energy_ev	-14218.28429
PM7_Dipole_Debye	1.93389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	261.31
PM7_COSMO_Volue_cubic_ang	273.77
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	2.6580813694975545
OPENEYE_Name	(~{E},1~{S})-1,3-diphenylprop-2-en-1-ol
SMILES	c1ccc(cc1)C=CC(c2ccccc2)O
Canonical_SMILES	O[C@H](c1ccccc1)/C=C/c1ccccc1
InChI	1/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12,15-16H
InChI_3D	1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12,15-16H/b12-11+/t15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16/E:(3,4)(5,6)(7,8)(9,10)/rA:30cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s12s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;-.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,7.0233,0;-1.7335,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0181,0;-1.7335,6.0181,0;0,2.0104,0;-.866,5.5104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.866,4.5104,0;0,-.5,0;-.866,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,7.2739,0;-2.1662,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,5.7694,0;-2.1673,5.7694,0;.433,3.2604,0;-1.299,3.2604,0;-.366,4.5104,0;-2.116,4.0774,0;
Duplicates	CHEMBL5185073_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185073_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185073_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185073_s0.sdf