CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47397_t0 (13787)

Formula C₁₀H₅Cl₆NO₂

MW 383.87

InChIKey DKILHSLDAKXHHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.0008

PSA 37.38

MR 79.469

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.85049

PM7_Total_Energy_ev -3673.47428

PM7_Electronic_Energy_ev -24563.41767

PM7_Dipole_Debye 2.21885

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.511

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 266.02

PM7_COSMO_Volue_cubic_ang 342.29

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 10.511

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -5.9075

PM7_Electronigativity_ev 5.9075

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 3.790437303138916

OPENEYE_Name (1~{S},2~{R},6~{S},7~{R})-1,7,8,9,10,10-hexachloro-4-methyl-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione

SMILES C1(=C(C2(C3C(=O)N(C(=O)C3C1(C2(Cl)Cl)Cl)C)Cl)Cl)Cl

Canonical_SMILES O=C1N(C)C(=O)[C@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl

InChI 1/C10H5Cl6NO2/c1-17-6(18)2-3(7(17)19)9(14)5(12)4(11)8(2,13)10(9,15)16/h2-3H,1H3

InChI_3D 1S/C10H5Cl6NO2/c1-17-6(18)2-3(7(17)19)9(14)5(12)4(11)8(2,13)10(9,15)16/h2-3H,1H3/t2-,3+,8+,9-

AuxInfo 1/0/N:10,5,6,1,2,3,4,7,8,9,14,15,16,17,18,19,11,12,13/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)/rA:24cCCCCCCCCCCNOOClClClClClClHHHHH/rB:d1;;;s3;s4s5;s1s5;s2s6;s7s8;;s3s4s10;d3;d4;s1;s2;s7;s8;s9;s9;s5;s6;s10;s10;s10;/rC:-3.2852,-.4992,0;-3.2856,.5069,0;-.5982,-.8144,0;-.5899,.8205,0;-1.5469,-.4983,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-2.9659,-.0171,0;1,-.0051,0;;-.2952,-1.7674,0;-.2793,1.771,0;-4.1547,-.9932,0;-4.1511,1.0078,0;-2.4293,-2.0122,0;-2.4129,2.0074,0;-3.7367,-.6542,0;-3.739,.6172,0;-1.495,-.9956,0;-1.9803,.2574,0;1.0025,.4949,0;.9974,-.5051,0;1.5,-.0076,0;

Duplicates ChEBI47397_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47397_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47397_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47397_t0.sdf

Formula	C₁₀H₅Cl₆NO₂
MW	383.87
InChIKey	DKILHSLDAKXHHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.0008
PSA	37.38
MR	79.469
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.85049
PM7_Total_Energy_ev	-3673.47428
PM7_Electronic_Energy_ev	-24563.41767
PM7_Dipole_Debye	2.21885
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.511
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	266.02
PM7_COSMO_Volue_cubic_ang	342.29
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	10.511
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-5.9075
PM7_Electronigativity_ev	5.9075
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	3.790437303138916
OPENEYE_Name	(1~{S},2~{R},6~{S},7~{R})-1,7,8,9,10,10-hexachloro-4-methyl-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione
SMILES	C1(=C(C2(C3C(=O)N(C(=O)C3C1(C2(Cl)Cl)Cl)C)Cl)Cl)Cl
Canonical_SMILES	O=C1N(C)C(=O)[C@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl
InChI	1/C10H5Cl6NO2/c1-17-6(18)2-3(7(17)19)9(14)5(12)4(11)8(2,13)10(9,15)16/h2-3H,1H3
InChI_3D	1S/C10H5Cl6NO2/c1-17-6(18)2-3(7(17)19)9(14)5(12)4(11)8(2,13)10(9,15)16/h2-3H,1H3/t2-,3+,8+,9-
AuxInfo	1/0/N:10,5,6,1,2,3,4,7,8,9,14,15,16,17,18,19,11,12,13/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)/rA:24cCCCCCCCCCCNOOClClClClClClHHHHH/rB:d1;;;s3;s4s5;s1s5;s2s6;s7s8;;s3s4s10;d3;d4;s1;s2;s7;s8;s9;s9;s5;s6;s10;s10;s10;/rC:-3.2852,-.4992,0;-3.2856,.5069,0;-.5982,-.8144,0;-.5899,.8205,0;-1.5469,-.4983,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-2.9659,-.0171,0;1,-.0051,0;;-.2952,-1.7674,0;-.2793,1.771,0;-4.1547,-.9932,0;-4.1511,1.0078,0;-2.4293,-2.0122,0;-2.4129,2.0074,0;-3.7367,-.6542,0;-3.739,.6172,0;-1.495,-.9956,0;-1.9803,.2574,0;1.0025,.4949,0;.9974,-.5051,0;1.5,-.0076,0;
Duplicates	ChEBI47397_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47397_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47397_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47397_t0.sdf