CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12794 (10572)

Formula C₂₄H₁₈

MW 306.41

InChIKey GPRIERYVMZVKTC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 0

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 8.89

logP 6.6876

PSA 0

MR 102.75

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.44548

PM7_Total_Energy_ev -3189.95629

PM7_Electronic_Energy_ev -23482.15172

PM7_Dipole_Debye 0.00052

PM7_Point_Group D2

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 355.56

PM7_COSMO_Volue_cubic_ang 390.47

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 2.6528680976131103

OPENEYE_Name 1-phenyl-4-(4-phenylphenyl)benzene

SMILES c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccccc4

Canonical_SMILES c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccccc1

InChI 1/C24H18/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H

InChI_3D 1S/C24H18/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d11;s12;d13;s14;d7s8;d9s10;s11d12s19;s13d14s20;s15d16;s17d18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;0,11.0416,0;-.8675,.4975,0;.8675,.4975,0;.8675,10.5441,0;-.8675,10.5441,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,9.5389,0;-.8675,9.5389,0;-.8675,3.5079,0;.8675,3.5079,0;.8675,7.5337,0;-.8675,7.5337,0;-.8675,4.5131,0;.8675,4.5131,0;.8675,6.5285,0;-.8675,6.5285,0;0,2.0104,0;0,9.0312,0;0,3.0104,0;0,8.0312,0;0,5.0208,0;0,6.0208,0;0,-.5,0;0,11.5416,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,10.7947,0;-1.3002,10.7947,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,9.2902,0;-1.3012,9.2902,0;-1.3001,3.2573,0;1.3001,3.2573,0;1.3001,7.7843,0;-1.3002,7.7843,0;-1.3012,4.7618,0;1.3012,4.7618,0;1.3012,6.2798,0;-1.3012,6.2798,0;

Duplicates DB12794

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12794.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12794.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12794.sdf

Formula	C₂₄H₁₈
MW	306.41
InChIKey	GPRIERYVMZVKTC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	0
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	8.89
logP	6.6876
PSA	0
MR	102.75
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.44548
PM7_Total_Energy_ev	-3189.95629
PM7_Electronic_Energy_ev	-23482.15172
PM7_Dipole_Debye	0.00052
PM7_Point_Group	D2
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	355.56
PM7_COSMO_Volue_cubic_ang	390.47
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	2.6528680976131103
OPENEYE_Name	1-phenyl-4-(4-phenylphenyl)benzene
SMILES	c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccccc1
InChI	1/C24H18/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H
InChI_3D	1S/C24H18/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d11;s12;d13;s14;d7s8;d9s10;s11d12s19;s13d14s20;s15d16;s17d18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;0,11.0416,0;-.8675,.4975,0;.8675,.4975,0;.8675,10.5441,0;-.8675,10.5441,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,9.5389,0;-.8675,9.5389,0;-.8675,3.5079,0;.8675,3.5079,0;.8675,7.5337,0;-.8675,7.5337,0;-.8675,4.5131,0;.8675,4.5131,0;.8675,6.5285,0;-.8675,6.5285,0;0,2.0104,0;0,9.0312,0;0,3.0104,0;0,8.0312,0;0,5.0208,0;0,6.0208,0;0,-.5,0;0,11.5416,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,10.7947,0;-1.3002,10.7947,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,9.2902,0;-1.3012,9.2902,0;-1.3001,3.2573,0;1.3001,3.2573,0;1.3001,7.7843,0;-1.3002,7.7843,0;-1.3012,4.7618,0;1.3012,4.7618,0;1.3012,6.2798,0;-1.3012,6.2798,0;
Duplicates	DB12794
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12794.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12794.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12794.sdf