CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35100 (11487)

Formula C₁₆H₁₄

MW 206.29

InChIKey JFLKFZNIIQFQBS-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 3

Unbranched_Chain 4

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 6.2

logP 4.4132

PSA 0

MR 70.952

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.19387

PM7_Total_Energy_ev -2152.90837

PM7_Electronic_Energy_ev -12922.62285

PM7_Dipole_Debye 0.00054

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 269.23

PM7_COSMO_Volue_cubic_ang 277.02

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.749447134387352

OPENEYE_Name [(1~{E},3~{E})-4-phenylbuta-1,3-dienyl]benzene

SMILES c1ccc(cc1)C=CC=Cc2ccccc2

Canonical_SMILES C(=Cc1ccccc1)/C=C/c1ccccc1

InChI 1/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H

InChI_3D 1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+

AuxInfo 1/0/N:1,2,3,4,5,6,15,16,7,8,9,10,13,14,11,12/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/rA:30nCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;-1.7321,8.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8646,7.5233,0;-2.5996,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,6.5181,0;-2.5996,6.5181,0;0,2.0104,0;-1.7321,6.0104,0;0,3.0104,0;-1.7321,5.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,-.5,0;-1.7321,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,7.7739,0;-3.0322,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,6.2694,0;-3.0333,6.2694,0;.433,3.2604,0;-2.1651,4.7604,0;-1.299,3.2604,0;-.433,4.7604,0;

Duplicates ChEBI35100;ChEBI51583

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35100.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35100.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35100.sdf

Formula	C₁₆H₁₄
MW	206.29
InChIKey	JFLKFZNIIQFQBS-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	3
Unbranched_Chain	4
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	6.2
logP	4.4132
PSA	0
MR	70.952
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.19387
PM7_Total_Energy_ev	-2152.90837
PM7_Electronic_Energy_ev	-12922.62285
PM7_Dipole_Debye	0.00054
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	269.23
PM7_COSMO_Volue_cubic_ang	277.02
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.749447134387352
OPENEYE_Name	[(1~{E},3~{E})-4-phenylbuta-1,3-dienyl]benzene
SMILES	c1ccc(cc1)C=CC=Cc2ccccc2
Canonical_SMILES	C(=Cc1ccccc1)/C=C/c1ccccc1
InChI	1/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H
InChI_3D	1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+
AuxInfo	1/0/N:1,2,3,4,5,6,15,16,7,8,9,10,13,14,11,12/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/rA:30nCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;-1.7321,8.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8646,7.5233,0;-2.5996,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,6.5181,0;-2.5996,6.5181,0;0,2.0104,0;-1.7321,6.0104,0;0,3.0104,0;-1.7321,5.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,-.5,0;-1.7321,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,7.7739,0;-3.0322,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,6.2694,0;-3.0333,6.2694,0;.433,3.2604,0;-2.1651,4.7604,0;-1.299,3.2604,0;-.433,4.7604,0;
Duplicates	ChEBI35100;ChEBI51583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35100.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35100.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35100.sdf