CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47397_t1 (13788)

Formula C₁₀H₅Cl₆NO₂

MW 383.87

InChIKey KRXABXBCXCOSNS-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 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.1948

PSA 45.39

MR 77.971

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.31089

PM7_Total_Energy_ev -3671.51253

PM7_Electronic_Energy_ev -23920.40152

PM7_Dipole_Debye 9.70955

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 279.67

PM7_COSMO_Volue_cubic_ang 341.49

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.7815840425531917

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

SMILES C1(=C(C2(c3c(n(c(c3C1(C2(Cl)Cl)Cl)O)C)O)Cl)Cl)Cl

Canonical_SMILES ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)c1c2c(n(c1O)C)O)(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/h18-19H,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/h18-19H,1H3/t8-,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;;;d3;d4s5;s1s5;s2s6;s7s8;;s3s4s10;s3;s4;s1;s2;s7;s8;s9;s9;s10;s10;s10;s12;s13;/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;1.0025,.4949,0;.9974,-.5051,0;1.5,-.0076,0;.1932,-1.8744,0;-.6133,2.1432,0;

Duplicates ChEBI47397_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47397_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47397_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47397_t1.sdf

Formula	C₁₀H₅Cl₆NO₂
MW	383.87
InChIKey	KRXABXBCXCOSNS-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	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.1948
PSA	45.39
MR	77.971
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.31089
PM7_Total_Energy_ev	-3671.51253
PM7_Electronic_Energy_ev	-23920.40152
PM7_Dipole_Debye	9.70955
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	279.67
PM7_COSMO_Volue_cubic_ang	341.49
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.7815840425531917
OPENEYE_Name	(1~{S},7~{R})-1,7,8,9,10,10-hexachloro-4-methyl-4-azatricyclo[5.2.1.0^{2,6}]deca-2,5,8-triene-3,5-diol
SMILES	C1(=C(C2(c3c(n(c(c3C1(C2(Cl)Cl)Cl)O)C)O)Cl)Cl)Cl
Canonical_SMILES	ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)c1c2c(n(c1O)C)O)(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/h18-19H,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/h18-19H,1H3/t8-,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;;;d3;d4s5;s1s5;s2s6;s7s8;;s3s4s10;s3;s4;s1;s2;s7;s8;s9;s9;s10;s10;s10;s12;s13;/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;1.0025,.4949,0;.9974,-.5051,0;1.5,-.0076,0;.1932,-1.8744,0;-.6133,2.1432,0;
Duplicates	ChEBI47397_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47397_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47397_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47397_t1.sdf