CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26775 (7539)

Formula C₁₄H₁₂

MW 180.25

InChIKey PJANXHGTPQOBST-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 5.35

logP 3.857

PSA 0

MR 61.812

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.24131

PM7_Total_Energy_ev -1880.63409

PM7_Electronic_Energy_ev -10869.94315

PM7_Dipole_Debye 0.0163

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 233.42

PM7_COSMO_Volue_cubic_ang 239.33

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.6143415120920404

OPENEYE_Name (E)-stilbene

SMILES c1ccc(cc1)C=Cc2ccccc2

Canonical_SMILES c1ccc(cc1)/C=C/c1ccccc1

InChI 1/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H

InChI_3D 1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:26nCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12w13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;/rC:;-.866,6.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,6.0233,0;-1.7335,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,5.0181,0;-1.7335,5.0181,0;0,2.0104,0;-.866,4.5104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-.866,7.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,6.2739,0;-2.1662,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,4.7694,0;-2.1673,4.7694,0;.433,3.2604,0;-1.299,3.2604,0;

Duplicates ChEBI26775;ChEBI36007;ChEBI36008

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26775.sdf

Formula	C₁₄H₁₂
MW	180.25
InChIKey	PJANXHGTPQOBST-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	5.35
logP	3.857
PSA	0
MR	61.812
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.24131
PM7_Total_Energy_ev	-1880.63409
PM7_Electronic_Energy_ev	-10869.94315
PM7_Dipole_Debye	0.0163
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	233.42
PM7_COSMO_Volue_cubic_ang	239.33
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.6143415120920404
OPENEYE_Name	(E)-stilbene
SMILES	c1ccc(cc1)C=Cc2ccccc2
Canonical_SMILES	c1ccc(cc1)/C=C/c1ccccc1
InChI	1/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H
InChI_3D	1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:26nCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12w13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;/rC:;-.866,6.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,6.0233,0;-1.7335,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,5.0181,0;-1.7335,5.0181,0;0,2.0104,0;-.866,4.5104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-.866,7.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,6.2739,0;-2.1662,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,4.7694,0;-2.1673,4.7694,0;.433,3.2604,0;-1.299,3.2604,0;
Duplicates	ChEBI26775;ChEBI36007;ChEBI36008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26775.sdf