CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180628 (96430)

Formula C₁₄H₁₂

MW 180.25

InChIKey HDBWAWNLGGMZRQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 3.9966

PSA 0

MR 61.969

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.59693

PM7_Total_Energy_ev -1880.55298

PM7_Electronic_Energy_ev -11096.75211

PM7_Dipole_Debye 0.08386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 231.5

PM7_COSMO_Volue_cubic_ang 240.42

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 2.572716651200557

OPENEYE_Name 1-phenyl-4-vinyl-benzene

SMILES c1ccc(cc1)c2ccc(cc2)C=C

Canonical_SMILES C=Cc1ccc(cc1)c1ccccc1

InChI 1/C14H12/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h2-11H,1H2

InChI_3D 1S/C14H12/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h2-11H,1H2

AuxInfo 1/0/N:13,14,1,2,3,4,5,8,9,6,7,12,10,11/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-.866,6.5208,0;0,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.299,6.2708,0;-.866,7.0208,0;.433,6.2708,0;

Duplicates ChEBI180628

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180628.sdf

Formula	C₁₄H₁₂
MW	180.25
InChIKey	HDBWAWNLGGMZRQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	3.9966
PSA	0
MR	61.969
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.59693
PM7_Total_Energy_ev	-1880.55298
PM7_Electronic_Energy_ev	-11096.75211
PM7_Dipole_Debye	0.08386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	231.5
PM7_COSMO_Volue_cubic_ang	240.42
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	2.572716651200557
OPENEYE_Name	1-phenyl-4-vinyl-benzene
SMILES	c1ccc(cc1)c2ccc(cc2)C=C
Canonical_SMILES	C=Cc1ccc(cc1)c1ccccc1
InChI	1/C14H12/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h2-11H,1H2
InChI_3D	1S/C14H12/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h2-11H,1H2
AuxInfo	1/0/N:13,14,1,2,3,4,5,8,9,6,7,12,10,11/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-.866,6.5208,0;0,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.299,6.2708,0;-.866,7.0208,0;.433,6.2708,0;
Duplicates	ChEBI180628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180628.sdf