CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34060 (10639)

Formula C₁₅H₁₆

MW 196.29

InChIKey VEAFKIYNHVBNIP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

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 5.33

logP 3.8619

PSA 0

MR 65.509

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.22215

PM7_Total_Energy_ev -2058.28248

PM7_Electronic_Energy_ev -12866.9568

PM7_Dipole_Debye 0.38245

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev 0.256

PM7_COSMO_Area_square_ang 258.38

PM7_COSMO_Volue_cubic_ang 271.8

PM7_Electron_Affinity_ev -0.256

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 9.677

PM7_Global_Hardness_ev 4.8385

PM7_Global_Softness_ev 0.2066756226103131

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -1.209625

PM7_Electrophilicity_ev 2.170022346801695

OPENEYE_Name 3-phenylpropylbenzene

SMILES c1ccc(cc1)CCCc2ccccc2

Canonical_SMILES C(Cc1ccccc1)Cc1ccccc1

InChI 1/C15H16/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2

InChI_3D 1S/C15H16/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2

AuxInfo 1/0/N:1,2,3,4,5,6,15,7,8,9,10,13,14,11,12/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)/rA:31nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;/rC:;0,8.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.5233,0;-.8675,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.5181,0;-.8675,6.5181,0;0,2.0104,0;0,6.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;0,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.7739,0;-1.3002,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,6.2694,0;-1.3012,6.2694,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates ChEBI34060

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34060.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34060.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34060.sdf

Formula	C₁₅H₁₆
MW	196.29
InChIKey	VEAFKIYNHVBNIP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
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	5.33
logP	3.8619
PSA	0
MR	65.509
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.22215
PM7_Total_Energy_ev	-2058.28248
PM7_Electronic_Energy_ev	-12866.9568
PM7_Dipole_Debye	0.38245
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	0.256
PM7_COSMO_Area_square_ang	258.38
PM7_COSMO_Volue_cubic_ang	271.8
PM7_Electron_Affinity_ev	-0.256
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	9.677
PM7_Global_Hardness_ev	4.8385
PM7_Global_Softness_ev	0.2066756226103131
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-1.209625
PM7_Electrophilicity_ev	2.170022346801695
OPENEYE_Name	3-phenylpropylbenzene
SMILES	c1ccc(cc1)CCCc2ccccc2
Canonical_SMILES	C(Cc1ccccc1)Cc1ccccc1
InChI	1/C15H16/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChI_3D	1S/C15H16/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
AuxInfo	1/0/N:1,2,3,4,5,6,15,7,8,9,10,13,14,11,12/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)/rA:31nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;/rC:;0,8.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.5233,0;-.8675,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.5181,0;-.8675,6.5181,0;0,2.0104,0;0,6.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;0,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.7739,0;-1.3002,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,6.2694,0;-1.3012,6.2694,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	ChEBI34060
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34060.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34060.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34060.sdf