CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34785_s0 (11246)

Formula C₁₀H₅Cl₇

MW 373.32

InChIKey FRCCEHPWNOQAEU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

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 1

XLogP3 0

XLogP 5.3

logP 5.2415

PSA 0

MR 76.58

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.55078

PM7_Total_Energy_ev -3161.35047

PM7_Electronic_Energy_ev -20114.08845

PM7_Dipole_Debye 3.08039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.384

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 266.32

PM7_COSMO_Volue_cubic_ang 334.18

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 10.384

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -5.768

PM7_Electronigativity_ev 5.768

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 3.603750433275563

OPENEYE_Name (1~{S},2~{S},5~{R},6~{R},7~{R})-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0^{2,6}]deca-3,8-diene

SMILES C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl

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

InChI 1/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H

InChI_3D 1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H/t3-,4+,5+,8-,9+/m0/s1

AuxInfo 1/0/N:1,2,5,6,7,3,4,8,9,10,13,11,12,14,15,16,17/E:(16,17)/rA:22cCCCCCCCCCCClClClClClClClHHHHH/rB:d1;;d3;s1;s2;s5s6;s3s5;s4s7;s8s9;s3;s4;s6;s8;s9;s10;s10;s1;s2;s5;s6;s7;/rC:-.5982,-.8144,0;;-3.2852,-.4992,0;-3.2856,.5069,0;-1.5469,-.4983,0;-.5899,.8205,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-2.9659,-.0171,0;-4.1547,-.9932,0;-4.1511,1.0078,0;-.9961,1.7343,0;-2.4293,-2.0122,0;-2.4129,2.0074,0;-3.7367,-.6542,0;-3.739,.6172,0;-.4467,-1.2909,0;.5,-.0025,0;-1.495,-.9956,0;-.1562,1.0693,0;-1.9803,.2574,0;

Duplicates ChEBI34785_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34785_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34785_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34785_s0.sdf

Formula	C₁₀H₅Cl₇
MW	373.32
InChIKey	FRCCEHPWNOQAEU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
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	1
XLogP3	0
XLogP	5.3
logP	5.2415
PSA	0
MR	76.58
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.55078
PM7_Total_Energy_ev	-3161.35047
PM7_Electronic_Energy_ev	-20114.08845
PM7_Dipole_Debye	3.08039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.384
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	266.32
PM7_COSMO_Volue_cubic_ang	334.18
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	10.384
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-5.768
PM7_Electronigativity_ev	5.768
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	3.603750433275563
OPENEYE_Name	(1~{S},2~{S},5~{R},6~{R},7~{R})-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0^{2,6}]deca-3,8-diene
SMILES	C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	Cl[C@@H]1C=C[C@H]2[C@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl
InChI	1/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H
InChI_3D	1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H/t3-,4+,5+,8-,9+/m0/s1
AuxInfo	1/0/N:1,2,5,6,7,3,4,8,9,10,13,11,12,14,15,16,17/E:(16,17)/rA:22cCCCCCCCCCCClClClClClClClHHHHH/rB:d1;;d3;s1;s2;s5s6;s3s5;s4s7;s8s9;s3;s4;s6;s8;s9;s10;s10;s1;s2;s5;s6;s7;/rC:-.5982,-.8144,0;;-3.2852,-.4992,0;-3.2856,.5069,0;-1.5469,-.4983,0;-.5899,.8205,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-2.9659,-.0171,0;-4.1547,-.9932,0;-4.1511,1.0078,0;-.9961,1.7343,0;-2.4293,-2.0122,0;-2.4129,2.0074,0;-3.7367,-.6542,0;-3.739,.6172,0;-.4467,-1.2909,0;.5,-.0025,0;-1.495,-.9956,0;-.1562,1.0693,0;-1.9803,.2574,0;
Duplicates	ChEBI34785_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34785_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34785_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34785_s0.sdf