CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34696 (11176)

Formula C₁₂H₈Cl₆O

MW 380.91

InChIKey DFBKLUNHFCTMDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 5

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.4814

PSA 12.53

MR 78.729

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.02368

PM7_Total_Energy_ev -3475.80395

PM7_Electronic_Energy_ev -24308.81125

PM7_Dipole_Debye 2.01596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.347

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 269.5

PM7_COSMO_Volue_cubic_ang 345.62

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 10.347

PM7_Energy_Gap_ev 9.273

PM7_Global_Hardness_ev 4.6365

PM7_Global_Softness_ev 0.21567993098242208

PM7_Chemical_Potential_ev -5.7105

PM7_Electronigativity_ev 5.7105

PM7_Back_Donation_Energy_ev -1.159125

PM7_Electrophilicity_ev 3.51664081203494

OPENEYE_Name (1~{R},2~{S},3~{S},6~{R},7~{R},8~{S},9~{S},11~{R})-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1^{3,6}.0^{2,7}.0^{9,11}]tridec-4-ene

SMILES C1(=C(C2(C3C4CC(C3C1(C2(Cl)Cl)Cl)C5C4O5)Cl)Cl)Cl

Canonical_SMILES ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@@H]1[C@H]1[C@@H]2O1)(Cl)Cl)Cl

InChI 1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2

InChI_3D 1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-

AuxInfo 1/0/N:3,4,5,6,7,8,9,1,2,10,11,12,14,15,16,17,18,19,13/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)/rA:27cCCCCCCCCCCCCOClClClClClClHHHHHHHH/rB:d1;;s3;s3;s4;s5s6;s4;s5s8;s1s6;s2s7;s10s11;s8s9;s1;s2;s10;s11;s12;s12;s3;s3;s4;s5;s6;s7;s8;s9;/rC:;-.4286,-.9035,0;-3.3041,-2.7766,0;-3.2052,-.5474,0;-3.5416,-1.5895,0;-2.0839,.0198,0;-2.6116,-.9366,0;-4.267,-.0131,0;-4.6956,-.9168,0;-1.154,.6727,0;-1.4904,-.3693,0;-1.3914,1.8598,0;-5.2638,-.0937,0;.9553,.2956,0;-.1037,-1.8493,0;-.3402,1.2539,0;-1.4893,-1.3693,0;-2.275,2.3281,0;-.5895,2.4573,0;-2.8623,-3.0107,0;-3.705,-3.0754,0;-3.2057,-.0474,0;-3.9485,-1.8801,0;-2.3411,.4486,0;-2.3544,-1.3654,0;-4.1712,.4776,0;-5.0354,-1.2836,0;

Duplicates ChEBI34696;ChEBI81526

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34696.sdf

Formula	C₁₂H₈Cl₆O
MW	380.91
InChIKey	DFBKLUNHFCTMDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	5
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.4814
PSA	12.53
MR	78.729
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.02368
PM7_Total_Energy_ev	-3475.80395
PM7_Electronic_Energy_ev	-24308.81125
PM7_Dipole_Debye	2.01596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.347
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	269.5
PM7_COSMO_Volue_cubic_ang	345.62
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	10.347
PM7_Energy_Gap_ev	9.273
PM7_Global_Hardness_ev	4.6365
PM7_Global_Softness_ev	0.21567993098242208
PM7_Chemical_Potential_ev	-5.7105
PM7_Electronigativity_ev	5.7105
PM7_Back_Donation_Energy_ev	-1.159125
PM7_Electrophilicity_ev	3.51664081203494
OPENEYE_Name	(1~{R},2~{S},3~{S},6~{R},7~{R},8~{S},9~{S},11~{R})-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1^{3,6}.0^{2,7}.0^{9,11}]tridec-4-ene
SMILES	C1(=C(C2(C3C4CC(C3C1(C2(Cl)Cl)Cl)C5C4O5)Cl)Cl)Cl
Canonical_SMILES	ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@@H]1[C@H]1[C@@H]2O1)(Cl)Cl)Cl
InChI	1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2
InChI_3D	1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-
AuxInfo	1/0/N:3,4,5,6,7,8,9,1,2,10,11,12,14,15,16,17,18,19,13/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)/rA:27cCCCCCCCCCCCCOClClClClClClHHHHHHHH/rB:d1;;s3;s3;s4;s5s6;s4;s5s8;s1s6;s2s7;s10s11;s8s9;s1;s2;s10;s11;s12;s12;s3;s3;s4;s5;s6;s7;s8;s9;/rC:;-.4286,-.9035,0;-3.3041,-2.7766,0;-3.2052,-.5474,0;-3.5416,-1.5895,0;-2.0839,.0198,0;-2.6116,-.9366,0;-4.267,-.0131,0;-4.6956,-.9168,0;-1.154,.6727,0;-1.4904,-.3693,0;-1.3914,1.8598,0;-5.2638,-.0937,0;.9553,.2956,0;-.1037,-1.8493,0;-.3402,1.2539,0;-1.4893,-1.3693,0;-2.275,2.3281,0;-.5895,2.4573,0;-2.8623,-3.0107,0;-3.705,-3.0754,0;-3.2057,-.0474,0;-3.9485,-1.8801,0;-2.3411,.4486,0;-2.3544,-1.3654,0;-4.1712,.4776,0;-5.0354,-1.2836,0;
Duplicates	ChEBI34696;ChEBI81526
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34696.sdf