CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27454 (7614)

Formula C₁₄H₉Cl₃

MW 283.58

InChIKey LNKQQZFLNUVWQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

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 5.81

logP 5.6214

PSA 0

MR 75.836

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.22734

PM7_Total_Energy_ev -2641.09331

PM7_Electronic_Energy_ev -15869.51652

PM7_Dipole_Debye 1.3532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 282

PM7_COSMO_Volue_cubic_ang 310.15

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 8.767

PM7_Global_Hardness_ev 4.3835

PM7_Global_Softness_ev 0.22812820805292575

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -1.095875

PM7_Electrophilicity_ev 3.119387504277404

OPENEYE_Name 1-chloro-4-[2-chloro-1-(4-chlorophenyl)vinyl]benzene

SMILES c1cc(ccc1C(=CCl)c2ccc(cc2)Cl)Cl

Canonical_SMILES ClC=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl

InChI 1/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H

InChI_3D 1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,17,15,16/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(16,17)/rA:26nCCCCCCCCCCCCCCClClClHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10d13;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;-.866,-2.25,0;0,-1.75,0;0,3.0104,0;3.4731,-3.7552,0;-.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-1.299,-2,0;

Duplicates ChEBI27454

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27454.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27454.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27454.sdf

Formula	C₁₄H₉Cl₃
MW	283.58
InChIKey	LNKQQZFLNUVWQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
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	5.81
logP	5.6214
PSA	0
MR	75.836
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.22734
PM7_Total_Energy_ev	-2641.09331
PM7_Electronic_Energy_ev	-15869.51652
PM7_Dipole_Debye	1.3532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	282
PM7_COSMO_Volue_cubic_ang	310.15
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	8.767
PM7_Global_Hardness_ev	4.3835
PM7_Global_Softness_ev	0.22812820805292575
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-1.095875
PM7_Electrophilicity_ev	3.119387504277404
OPENEYE_Name	1-chloro-4-[2-chloro-1-(4-chlorophenyl)vinyl]benzene
SMILES	c1cc(ccc1C(=CCl)c2ccc(cc2)Cl)Cl
Canonical_SMILES	ClC=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChI	1/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H
InChI_3D	1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,17,15,16/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(16,17)/rA:26nCCCCCCCCCCCCCCClClClHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10d13;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;-.866,-2.25,0;0,-1.75,0;0,3.0104,0;3.4731,-3.7552,0;-.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-1.299,-2,0;
Duplicates	ChEBI27454
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27454.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27454.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27454.sdf