CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34211 (10765)

Formula C₁₄H₈Cl₄

MW 318.03

InChIKey ZDYJWDIWLRZXDB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

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 6.94

logP 6.1879

PSA 0

MR 80.632

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.74602

PM7_Total_Energy_ev -2894.51474

PM7_Electronic_Energy_ev -18107.57089

PM7_Dipole_Debye 3.31292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.852

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 287.97

PM7_COSMO_Volue_cubic_ang 334.11

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 9.852

PM7_Energy_Gap_ev 9.17

PM7_Global_Hardness_ev 4.585

PM7_Global_Softness_ev 0.21810250817884405

PM7_Chemical_Potential_ev -5.267

PM7_Electronigativity_ev 5.267

PM7_Back_Donation_Energy_ev -1.14625

PM7_Electrophilicity_ev 3.0252223555070885

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

SMILES c1ccc(c(c1)C(=C(Cl)Cl)c2ccc(cc2)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)C(=C(Cl)Cl)c1ccccc1Cl

InChI 1/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H

InChI_3D 1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,11,10,12,13,14,15,16,17,18/E:(5,6)(7,8)(17,18)/rA:26nCCCCCCCCCCCCCCClClClClHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s9s10;d13;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;4.114,1.6206,0;3.2421,.1207,0;-.8675,1.5027,0;4.9831,1.1155,0;4.1111,-.3845,0;3.248,1.1207,0;.8675,1.5027,0;4.986,.1103,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;5.8506,-.3922,0;0,3.0104,0;.8734,3.5027,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.1148,2.1206,0;2.808,-.1274,0;-1.3012,1.7514,0;5.4161,1.3655,0;4.1082,-.8845,0;

Duplicates ChEBI34211

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34211.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34211.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34211.sdf

Formula	C₁₄H₈Cl₄
MW	318.03
InChIKey	ZDYJWDIWLRZXDB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
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	6.94
logP	6.1879
PSA	0
MR	80.632
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.74602
PM7_Total_Energy_ev	-2894.51474
PM7_Electronic_Energy_ev	-18107.57089
PM7_Dipole_Debye	3.31292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.852
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	287.97
PM7_COSMO_Volue_cubic_ang	334.11
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	9.852
PM7_Energy_Gap_ev	9.17
PM7_Global_Hardness_ev	4.585
PM7_Global_Softness_ev	0.21810250817884405
PM7_Chemical_Potential_ev	-5.267
PM7_Electronigativity_ev	5.267
PM7_Back_Donation_Energy_ev	-1.14625
PM7_Electrophilicity_ev	3.0252223555070885
OPENEYE_Name	1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)vinyl]benzene
SMILES	c1ccc(c(c1)C(=C(Cl)Cl)c2ccc(cc2)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=C(Cl)Cl)c1ccccc1Cl
InChI	1/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H
InChI_3D	1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,11,10,12,13,14,15,16,17,18/E:(5,6)(7,8)(17,18)/rA:26nCCCCCCCCCCCCCCClClClClHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s9s10;d13;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;4.114,1.6206,0;3.2421,.1207,0;-.8675,1.5027,0;4.9831,1.1155,0;4.1111,-.3845,0;3.248,1.1207,0;.8675,1.5027,0;4.986,.1103,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;5.8506,-.3922,0;0,3.0104,0;.8734,3.5027,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.1148,2.1206,0;2.808,-.1274,0;-1.3012,1.7514,0;5.4161,1.3655,0;4.1082,-.8845,0;
Duplicates	ChEBI34211
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34211.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34211.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34211.sdf