CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34852 (11295)

Formula C₁₀Cl₁₂

MW 545.55

InChIKey GVYLCNUFSHDAAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 26

Rotat_Bonds 0

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 5.44

logP 6.223

PSA 0

MR 97.546

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.24999

PM7_Total_Energy_ev -4429.24228

PM7_Electronic_Energy_ev -32611.80851

PM7_Dipole_Debye 0.0007

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -11.298

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 301.4

PM7_COSMO_Volue_cubic_ang 430.78

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 11.298

PM7_Energy_Gap_ev 9.981

PM7_Global_Hardness_ev 4.9905

PM7_Global_Softness_ev 0.20038072337441137

PM7_Chemical_Potential_ev -6.3075

PM7_Electronigativity_ev 6.3075

PM7_Back_Donation_Energy_ev -1.247625

PM7_Electrophilicity_ev 3.9860290802524796

OPENEYE_Name 1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.0^{2,6}.0^{3,9}.0^{4,8}]decane

SMILES C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl

Canonical_SMILES Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl

InChI 1/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18

InChI_3D 1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18/t1-,2+,3+,4-,5+,6-,7-,8+

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/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/rA:22nCCCCCCCCCCClClClClClClClClClClClCl/rB:s1;;s3;s1s3;s1s3;s2s4;s2s4;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:.5005,-1.5524,0;-.5027,-1.5474,0;1.7748,-.9042,0;-1.7682,-.8942,0;.8135,-.5911,0;1.4618,-1.8655,0;-.8088,-.5881,0;-1.4621,-1.8535,0;;.0098,-2.309,0;-.085,-.7417,0;.4973,-1.5524,0;2.6661,-.4508,0;-2.6568,-.4355,0;1.2678,.2997,0;2.1624,-2.5791,0;-1.2606,.304,0;-2.1661,-2.5637,0;-.6693,.743,0;.6691,.7432,0;.5918,-3.1222,0;-.5752,-3.12,0;

Duplicates ChEBI34852

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34852.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34852.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34852.sdf

Formula	C₁₀Cl₁₂
MW	545.55
InChIKey	GVYLCNUFSHDAAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	26
Rotat_Bonds	0
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	5.44
logP	6.223
PSA	0
MR	97.546
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.24999
PM7_Total_Energy_ev	-4429.24228
PM7_Electronic_Energy_ev	-32611.80851
PM7_Dipole_Debye	0.0007
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-11.298
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	301.4
PM7_COSMO_Volue_cubic_ang	430.78
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	11.298
PM7_Energy_Gap_ev	9.981
PM7_Global_Hardness_ev	4.9905
PM7_Global_Softness_ev	0.20038072337441137
PM7_Chemical_Potential_ev	-6.3075
PM7_Electronigativity_ev	6.3075
PM7_Back_Donation_Energy_ev	-1.247625
PM7_Electrophilicity_ev	3.9860290802524796
OPENEYE_Name	1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.0^{2,6}.0^{3,9}.0^{4,8}]decane
SMILES	C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl
InChI	1/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18
InChI_3D	1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18/t1-,2+,3+,4-,5+,6-,7-,8+
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/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/rA:22nCCCCCCCCCCClClClClClClClClClClClCl/rB:s1;;s3;s1s3;s1s3;s2s4;s2s4;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:.5005,-1.5524,0;-.5027,-1.5474,0;1.7748,-.9042,0;-1.7682,-.8942,0;.8135,-.5911,0;1.4618,-1.8655,0;-.8088,-.5881,0;-1.4621,-1.8535,0;;.0098,-2.309,0;-.085,-.7417,0;.4973,-1.5524,0;2.6661,-.4508,0;-2.6568,-.4355,0;1.2678,.2997,0;2.1624,-2.5791,0;-1.2606,.304,0;-2.1661,-2.5637,0;-.6693,.743,0;.6691,.7432,0;.5918,-3.1222,0;-.5752,-3.12,0;
Duplicates	ChEBI34852
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34852.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34852.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34852.sdf