CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34243 (10795)

Formula C₁₆H₁₆

MW 208.3

InChIKey PWSZACWUDDFZMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

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 5.54

logP 4.3326

PSA 0

MR 70.634

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.45248

PM7_Total_Energy_ev -2180.49415

PM7_Electronic_Energy_ev -14202.175

PM7_Dipole_Debye 0.1344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev -0.006

PM7_COSMO_Area_square_ang 264.89

PM7_COSMO_Volue_cubic_ang 288.2

PM7_Electron_Affinity_ev 0.006

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 9.325

PM7_Global_Hardness_ev 4.6625

PM7_Global_Softness_ev 0.21447721179624665

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -1.165625

PM7_Electrophilicity_ev 2.3372538605898123

OPENEYE_Name (1-methylene-3-phenyl-propyl)benzene

SMILES c1ccc(cc1)C(=C)CCc2ccccc2

Canonical_SMILES C=C(c1ccccc1)CCc1ccccc1

InChI 1/C16H16/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h2-11H,1,12-13H2

InChI_3D 1S/C16H16/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h2-11H,1,12-13H2

AuxInfo 1/0/N:13,2,1,5,6,3,4,9,10,7,8,16,15,14,12,11/E:(4,5)(6,7)(8,9)(10,11)/rA:32nCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11d13;s12;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s15;s15;s16;s16;/rC:;-4.3391,5.5156,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,6.0181,0;-4.342,4.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,5.5155,0;-3.4715,4.013,0;0,2.0104,0;-2.5981,4.5104,0;.866,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;0,-.5,0;-4.7721,5.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4753,6.5181,0;-4.7754,4.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,5.7668,0;-3.473,3.513,0;.866,4.0104,0;1.299,3.2604,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-1.116,3.0774,0;-.616,3.9434,0;

Duplicates ChEBI34243

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34243.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34243.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34243.sdf

Formula	C₁₆H₁₆
MW	208.3
InChIKey	PWSZACWUDDFZMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
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	5.54
logP	4.3326
PSA	0
MR	70.634
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.45248
PM7_Total_Energy_ev	-2180.49415
PM7_Electronic_Energy_ev	-14202.175
PM7_Dipole_Debye	0.1344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	-0.006
PM7_COSMO_Area_square_ang	264.89
PM7_COSMO_Volue_cubic_ang	288.2
PM7_Electron_Affinity_ev	0.006
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	9.325
PM7_Global_Hardness_ev	4.6625
PM7_Global_Softness_ev	0.21447721179624665
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-1.165625
PM7_Electrophilicity_ev	2.3372538605898123
OPENEYE_Name	(1-methylene-3-phenyl-propyl)benzene
SMILES	c1ccc(cc1)C(=C)CCc2ccccc2
Canonical_SMILES	C=C(c1ccccc1)CCc1ccccc1
InChI	1/C16H16/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h2-11H,1,12-13H2
InChI_3D	1S/C16H16/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h2-11H,1,12-13H2
AuxInfo	1/0/N:13,2,1,5,6,3,4,9,10,7,8,16,15,14,12,11/E:(4,5)(6,7)(8,9)(10,11)/rA:32nCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11d13;s12;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s15;s15;s16;s16;/rC:;-4.3391,5.5156,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,6.0181,0;-4.342,4.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,5.5155,0;-3.4715,4.013,0;0,2.0104,0;-2.5981,4.5104,0;.866,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;0,-.5,0;-4.7721,5.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4753,6.5181,0;-4.7754,4.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,5.7668,0;-3.473,3.513,0;.866,4.0104,0;1.299,3.2604,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-1.116,3.0774,0;-.616,3.9434,0;
Duplicates	ChEBI34243
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34243.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34243.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34243.sdf