CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12117_s0 (9855)

Formula C₁₅H₁₂Cl₄

MW 334.07

InChIKey MOTIYCLHZZLHHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 6.96

logP 6.3191

PSA 0

MR 85.159

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.75183

PM7_Total_Energy_ev -3072.15036

PM7_Electronic_Energy_ev -20959.87088

PM7_Dipole_Debye 1.10342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.842

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 301.18

PM7_COSMO_Volue_cubic_ang 358.39

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 9.842

PM7_Energy_Gap_ev 9.195

PM7_Global_Hardness_ev 4.5975

PM7_Global_Softness_ev 0.21750951604132682

PM7_Chemical_Potential_ev -5.2445

PM7_Electronigativity_ev 5.2445

PM7_Back_Donation_Energy_ev -1.149375

PM7_Electrophilicity_ev 2.991275720500272

OPENEYE_Name 1-chloro-2-[(1~{S})-2,2-dichloro-1-(4-chlorophenyl)propyl]benzene

SMILES c1ccc(c(c1)C(c2ccc(cc2)Cl)C(C)(Cl)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)[C@H](C(Cl)(Cl)C)c1ccccc1Cl

InChI 1/C15H12Cl4/c1-15(18,19)14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)17/h2-9,14H,1H3

InChI_3D 1S/C15H12Cl4/c1-15(18,19)14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)17/h2-9,14H,1H3/t14-/m0/s1

AuxInfo 1/0/N:13,1,2,3,6,4,5,7,8,9,11,10,12,14,15,16,17,18,19/E:(6,7)(8,9)(18,19)/rA:31cCCCCCCCCCCCCCCCClClClClHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;s9s10;s13s14;s11;s12;s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;4.7668,2.7387,0;3.9038,4.2438,0;-.8675,1.5027,0;5.6389,3.2387,0;4.7758,4.7438,0;3.9037,3.2437,0;.8675,1.5027,0;5.6478,4.2438,0;0,2.0104,0;1.3907,4.1082,0;2.3856,2.3732,0;1.8882,3.2407,0;6.5153,4.7413,0;0,3.0104,0;2.7557,3.7382,0;1.0207,2.7433,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.7646,2.2387,0;3.4711,4.4944,0;-1.3012,1.7514,0;6.0704,2.9862,0;4.7758,5.2438,0;1.8245,4.3569,0;.957,3.8595,0;1.142,4.542,0;2.6343,1.9395,0;

Duplicates DB12117_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12117_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12117_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12117_s0.sdf

Formula	C₁₅H₁₂Cl₄
MW	334.07
InChIKey	MOTIYCLHZZLHHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	6.96
logP	6.3191
PSA	0
MR	85.159
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.75183
PM7_Total_Energy_ev	-3072.15036
PM7_Electronic_Energy_ev	-20959.87088
PM7_Dipole_Debye	1.10342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.842
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	301.18
PM7_COSMO_Volue_cubic_ang	358.39
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	9.842
PM7_Energy_Gap_ev	9.195
PM7_Global_Hardness_ev	4.5975
PM7_Global_Softness_ev	0.21750951604132682
PM7_Chemical_Potential_ev	-5.2445
PM7_Electronigativity_ev	5.2445
PM7_Back_Donation_Energy_ev	-1.149375
PM7_Electrophilicity_ev	2.991275720500272
OPENEYE_Name	1-chloro-2-[(1~{S})-2,2-dichloro-1-(4-chlorophenyl)propyl]benzene
SMILES	c1ccc(c(c1)C(c2ccc(cc2)Cl)C(C)(Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@H](C(Cl)(Cl)C)c1ccccc1Cl
InChI	1/C15H12Cl4/c1-15(18,19)14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)17/h2-9,14H,1H3
InChI_3D	1S/C15H12Cl4/c1-15(18,19)14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)17/h2-9,14H,1H3/t14-/m0/s1
AuxInfo	1/0/N:13,1,2,3,6,4,5,7,8,9,11,10,12,14,15,16,17,18,19/E:(6,7)(8,9)(18,19)/rA:31cCCCCCCCCCCCCCCCClClClClHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;s9s10;s13s14;s11;s12;s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;4.7668,2.7387,0;3.9038,4.2438,0;-.8675,1.5027,0;5.6389,3.2387,0;4.7758,4.7438,0;3.9037,3.2437,0;.8675,1.5027,0;5.6478,4.2438,0;0,2.0104,0;1.3907,4.1082,0;2.3856,2.3732,0;1.8882,3.2407,0;6.5153,4.7413,0;0,3.0104,0;2.7557,3.7382,0;1.0207,2.7433,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.7646,2.2387,0;3.4711,4.4944,0;-1.3012,1.7514,0;6.0704,2.9862,0;4.7758,5.2438,0;1.8245,4.3569,0;.957,3.8595,0;1.142,4.542,0;2.6343,1.9395,0;
Duplicates	DB12117_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12117_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12117_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12117_s0.sdf