CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189199 (103451)

Formula C₁₂H₂Cl₁₂

MW 571.58

InChIKey IIWWVOOFXXLJKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

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 2

XLogP3 0

XLogP 11.55

logP 10.0252

PSA 0

MR 112.4

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.45935

PM7_Total_Energy_ev -4702.44827

PM7_Electronic_Energy_ev -32991.4778

PM7_Dipole_Debye 1.53135

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.429

PM7_LUMO_Energy_ev -2.011

PM7_COSMO_Area_square_ang 370.5

PM7_COSMO_Volue_cubic_ang 489.92

PM7_Electron_Affinity_ev 2.011

PM7_Ionization_Energy_ev 10.429

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -6.22

PM7_Electronigativity_ev 6.22

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 4.5959135186505105

OPENEYE_Name 1,4-dichloro-2,5-bis(1,1,2,3,3-pentachloroallyl)benzene

SMILES c1c(c(cc(c1Cl)C(C(=C(Cl)Cl)Cl)(Cl)Cl)Cl)C(C(=C(Cl)Cl)Cl)(Cl)Cl

Canonical_SMILES ClC(=C(Cl)Cl)C(c1cc(Cl)c(cc1Cl)C(C(=C(Cl)Cl)Cl)(Cl)Cl)(Cl)Cl

InChI 1/C12H2Cl12/c13-5-1-3(11(21,22)7(15)9(17)18)6(14)2-4(5)12(23,24)8(16)10(19)20/h1-2H

InChI_3D 1S/C12H2Cl12/c13-5-1-3(11(21,22)7(15)9(17)18)6(14)2-4(5)12(23,24)8(16)10(19)20/h1-2H

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:26nCCCCCCCCCCCCClClClClClClClClClClClClHH/rB:;d1;s2;s1d4;d2s3;;;d7;d8;s3s7;s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-2.6025,2.4976,0;2.5981,-.505,0;-2.6054,3.4976,0;2.5966,-1.505,0;-1.735,2.0001,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-3.467,1.995,0;3.4648,-.0063,0;-3.4729,3.995,0;-1.7409,4.0001,0;3.4619,-2.0063,0;1.7299,-2.0038,0;-2.2324,1.1326,0;-1.2376,2.8676,0;2.2341,.8615,0;1.2315,-.8691,0;-1.3001,.2469,0;1.3012,1.7514,0;

Duplicates ChEBI189199

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189199.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189199.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189199.sdf

Formula	C₁₂H₂Cl₁₂
MW	571.58
InChIKey	IIWWVOOFXXLJKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
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	2
XLogP3	0
XLogP	11.55
logP	10.0252
PSA	0
MR	112.4
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.45935
PM7_Total_Energy_ev	-4702.44827
PM7_Electronic_Energy_ev	-32991.4778
PM7_Dipole_Debye	1.53135
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.429
PM7_LUMO_Energy_ev	-2.011
PM7_COSMO_Area_square_ang	370.5
PM7_COSMO_Volue_cubic_ang	489.92
PM7_Electron_Affinity_ev	2.011
PM7_Ionization_Energy_ev	10.429
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-6.22
PM7_Electronigativity_ev	6.22
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	4.5959135186505105
OPENEYE_Name	1,4-dichloro-2,5-bis(1,1,2,3,3-pentachloroallyl)benzene
SMILES	c1c(c(cc(c1Cl)C(C(=C(Cl)Cl)Cl)(Cl)Cl)Cl)C(C(=C(Cl)Cl)Cl)(Cl)Cl
Canonical_SMILES	ClC(=C(Cl)Cl)C(c1cc(Cl)c(cc1Cl)C(C(=C(Cl)Cl)Cl)(Cl)Cl)(Cl)Cl
InChI	1/C12H2Cl12/c13-5-1-3(11(21,22)7(15)9(17)18)6(14)2-4(5)12(23,24)8(16)10(19)20/h1-2H
InChI_3D	1S/C12H2Cl12/c13-5-1-3(11(21,22)7(15)9(17)18)6(14)2-4(5)12(23,24)8(16)10(19)20/h1-2H
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:26nCCCCCCCCCCCCClClClClClClClClClClClClHH/rB:;d1;s2;s1d4;d2s3;;;d7;d8;s3s7;s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-2.6025,2.4976,0;2.5981,-.505,0;-2.6054,3.4976,0;2.5966,-1.505,0;-1.735,2.0001,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-3.467,1.995,0;3.4648,-.0063,0;-3.4729,3.995,0;-1.7409,4.0001,0;3.4619,-2.0063,0;1.7299,-2.0038,0;-2.2324,1.1326,0;-1.2376,2.8676,0;2.2341,.8615,0;1.2315,-.8691,0;-1.3001,.2469,0;1.3012,1.7514,0;
Duplicates	ChEBI189199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189199.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189199.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189199.sdf