CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189305_s0 (103553)

Formula C₁₀H₉Cl₉

MW 448.26

InChIKey ICTWAJXDCVGTJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

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 6.14

logP 5.8784

PSA 0

MR 88.6

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.37365

PM7_Total_Energy_ev -3752.26814

PM7_Electronic_Energy_ev -26766.05621

PM7_Dipole_Debye 1.16449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.099

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 294.22

PM7_COSMO_Volue_cubic_ang 395.65

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 11.099

PM7_Energy_Gap_ev 10.32

PM7_Global_Hardness_ev 5.16

PM7_Global_Softness_ev 0.1937984496124031

PM7_Chemical_Potential_ev -5.939

PM7_Electronigativity_ev 5.939

PM7_Back_Donation_Energy_ev -1.29

PM7_Electrophilicity_ev 3.4178024224806203

OPENEYE_Name (2~{S},3~{S},5~{R},6~{R},7~{S})-2,3,5,6-tetrachloro-7-(chloromethyl)-1,7-bis(dichloromethyl)norbornane

SMILES C12C(C(C(C1(CCl)C(Cl)Cl)(C(C2Cl)Cl)C(Cl)Cl)Cl)Cl

Canonical_SMILES ClC[C@]1(C(Cl)Cl)[C@@H]2[C@@H]([C@H]([C@@]1(C(Cl)Cl)[C@H]([C@@H]2Cl)Cl)Cl)Cl

InChI 1/C10H9Cl9/c11-1-9(7(16)17)2-3(12)5(14)10(9,8(18)19)6(15)4(2)13/h2-8H,1H2

InChI_3D 1S/C10H9Cl9/c11-1-9(7(16)17)2-3(12)5(14)10(9,8(18)19)6(15)4(2)13/h2-8H,1H2/t2-,3+,4-,5-,6+,9-,10+/m1/s1

AuxInfo 1/0/N:8,1,2,3,4,5,10,9,7,6,15,11,12,13,14,18,19,16,17/E:(3,4)(5,6)(12,13)(14,15)(16,17)(18,19)/rA:28cCCCCCCCCCCClClClClClClClClClHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1s6;s7;s6;s7;s2;s3;s4;s5;s8;s9;s9;s10;s10;s1;s2;s3;s4;s5;s8;s8;s9;s10;/rC:-.8638,-.5038,0;;-1.7572,0,0;0,1.018,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;.9395,1.5661,0;-.8786,3.2822,0;.9413,-.5662,0;.3448,-.9387,0;-2.0929,-.942,0;.3457,1.9563,0;-2.7417,.8424,0;1.732,2.176,0;-1.8786,3.2822,0;-.8786,4.2822,0;1.5499,.2272,0;1.7348,-1.1748,0;-.8602,-1.0038,0;.4923,.0875,0;-2.2499,.0852,0;.4922,.9302,0;-1.9301,1.4872,0;1.2445,1.1699,0;.6346,1.9624,0;-.3786,3.2822,0;.637,-.963,0;

Duplicates ChEBI189305_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189305_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189305_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189305_s0.sdf

Formula	C₁₀H₉Cl₉
MW	448.26
InChIKey	ICTWAJXDCVGTJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
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	6.14
logP	5.8784
PSA	0
MR	88.6
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.37365
PM7_Total_Energy_ev	-3752.26814
PM7_Electronic_Energy_ev	-26766.05621
PM7_Dipole_Debye	1.16449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.099
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	294.22
PM7_COSMO_Volue_cubic_ang	395.65
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	11.099
PM7_Energy_Gap_ev	10.32
PM7_Global_Hardness_ev	5.16
PM7_Global_Softness_ev	0.1937984496124031
PM7_Chemical_Potential_ev	-5.939
PM7_Electronigativity_ev	5.939
PM7_Back_Donation_Energy_ev	-1.29
PM7_Electrophilicity_ev	3.4178024224806203
OPENEYE_Name	(2~{S},3~{S},5~{R},6~{R},7~{S})-2,3,5,6-tetrachloro-7-(chloromethyl)-1,7-bis(dichloromethyl)norbornane
SMILES	C12C(C(C(C1(CCl)C(Cl)Cl)(C(C2Cl)Cl)C(Cl)Cl)Cl)Cl
Canonical_SMILES	ClC[C@]1(C(Cl)Cl)[C@@H]2[C@@H]([C@H]([C@@]1(C(Cl)Cl)[C@H]([C@@H]2Cl)Cl)Cl)Cl
InChI	1/C10H9Cl9/c11-1-9(7(16)17)2-3(12)5(14)10(9,8(18)19)6(15)4(2)13/h2-8H,1H2
InChI_3D	1S/C10H9Cl9/c11-1-9(7(16)17)2-3(12)5(14)10(9,8(18)19)6(15)4(2)13/h2-8H,1H2/t2-,3+,4-,5-,6+,9-,10+/m1/s1
AuxInfo	1/0/N:8,1,2,3,4,5,10,9,7,6,15,11,12,13,14,18,19,16,17/E:(3,4)(5,6)(12,13)(14,15)(16,17)(18,19)/rA:28cCCCCCCCCCCClClClClClClClClClHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1s6;s7;s6;s7;s2;s3;s4;s5;s8;s9;s9;s10;s10;s1;s2;s3;s4;s5;s8;s8;s9;s10;/rC:-.8638,-.5038,0;;-1.7572,0,0;0,1.018,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;.9395,1.5661,0;-.8786,3.2822,0;.9413,-.5662,0;.3448,-.9387,0;-2.0929,-.942,0;.3457,1.9563,0;-2.7417,.8424,0;1.732,2.176,0;-1.8786,3.2822,0;-.8786,4.2822,0;1.5499,.2272,0;1.7348,-1.1748,0;-.8602,-1.0038,0;.4923,.0875,0;-2.2499,.0852,0;.4922,.9302,0;-1.9301,1.4872,0;1.2445,1.1699,0;.6346,1.9624,0;-.3786,3.2822,0;.637,-.963,0;
Duplicates	ChEBI189305_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189305_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189305_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189305_s0.sdf