CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35034 (11438)

Formula C₂₀H₁₆

MW 256.35

InChIKey MKYQPGPNVYRMHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

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 7.3

logP 5.2755

PSA 0

MR 86.299

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.85892

PM7_Total_Energy_ev -2671.29858

PM7_Electronic_Energy_ev -19388.67538

PM7_Dipole_Debye 0.17777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 295.9

PM7_COSMO_Volue_cubic_ang 336.72

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 2.4713600563801634

OPENEYE_Name 1,2-diphenylvinylbenzene

SMILES c1ccc(cc1)C=C(c2ccccc2)c3ccccc3

Canonical_SMILES c1ccc(cc1)C=C(c1ccccc1)c1ccccc1

InChI 1/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H

InChI_3D 1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,16,17,18,20/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/rA:36nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;s17s18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;/rC:;-4.1226,1.6302,0;-.866,6.5208,0;-.8675,.4975,0;.8675,.4975,0;-4.1255,2.6302,0;-3.258,1.1277,0;.0015,6.0233,0;-1.7335,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-3.255,3.1328,0;-2.3875,1.6303,0;.0015,5.0181,0;-1.7335,5.0181,0;0,2.0104,0;-2.3816,2.6354,0;-.866,4.5104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-4.5556,1.3802,0;-.866,7.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5589,2.8796,0;-3.2588,.6277,0;.4341,6.2739,0;-2.1662,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2565,3.6328,0;-1.9552,1.379,0;.4352,4.7694,0;-2.1673,4.7694,0;.433,3.2604,0;

Duplicates ChEBI35034

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35034.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35034.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35034.sdf

Formula	C₂₀H₁₆
MW	256.35
InChIKey	MKYQPGPNVYRMHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
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	7.3
logP	5.2755
PSA	0
MR	86.299
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.85892
PM7_Total_Energy_ev	-2671.29858
PM7_Electronic_Energy_ev	-19388.67538
PM7_Dipole_Debye	0.17777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	295.9
PM7_COSMO_Volue_cubic_ang	336.72
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	2.4713600563801634
OPENEYE_Name	1,2-diphenylvinylbenzene
SMILES	c1ccc(cc1)C=C(c2ccccc2)c3ccccc3
Canonical_SMILES	c1ccc(cc1)C=C(c1ccccc1)c1ccccc1
InChI	1/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
InChI_3D	1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,16,17,18,20/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/rA:36nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;s17s18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;/rC:;-4.1226,1.6302,0;-.866,6.5208,0;-.8675,.4975,0;.8675,.4975,0;-4.1255,2.6302,0;-3.258,1.1277,0;.0015,6.0233,0;-1.7335,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-3.255,3.1328,0;-2.3875,1.6303,0;.0015,5.0181,0;-1.7335,5.0181,0;0,2.0104,0;-2.3816,2.6354,0;-.866,4.5104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-4.5556,1.3802,0;-.866,7.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5589,2.8796,0;-3.2588,.6277,0;.4341,6.2739,0;-2.1662,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2565,3.6328,0;-1.9552,1.379,0;.4352,4.7694,0;-2.1673,4.7694,0;.433,3.2604,0;
Duplicates	ChEBI35034
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35034.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35034.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35034.sdf