CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08924_s0 (8543)

Formula C₁₁H₁₂Cl₃N

MW 264.58

InChIKey VBZDETYCYXPOAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 4.05

logP 4.0586

PSA 12.36

MR 68.747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.92364

PM7_Total_Energy_ev -2499.40937

PM7_Electronic_Energy_ev -15229.0268

PM7_Dipole_Debye 3.34895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.726

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 259.41

PM7_COSMO_Volue_cubic_ang 302.5

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.726

PM7_Energy_Gap_ev 8.994

PM7_Global_Hardness_ev 4.497

PM7_Global_Softness_ev 0.22237046920169

PM7_Chemical_Potential_ev -5.229

PM7_Electronigativity_ev 5.229

PM7_Back_Donation_Energy_ev -1.12425

PM7_Electrophilicity_ev 3.040075717144763

OPENEYE_Name (~{E})-2,2,2-trichloro-~{N}-[(1~{R})-1-methyl-2-phenyl-ethyl]ethanimine

SMILES c1ccc(cc1)CC(C)N=CC(Cl)(Cl)Cl

Canonical_SMILES C[C@H](Cc1ccccc1)/N=C/C(Cl)(Cl)Cl

InChI 1/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3

InChI_3D 1S/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b15-8+/t9-/m1/s1

AuxInfo 1/0/N:8,1,2,3,4,5,9,7,10,6,11,13,14,15,12/E:(3,4)(5,6)(12,13,14)/rA:27cCCCCCCCCCCCNClClClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8s9;s7;w7s10;s11;s11;s11;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.866,4.5104,0;-2,3.0104,0;0,3.0104,0;-1,3.0104,0;-1.866,5.5104,0;-1,4.0104,0;-2.866,5.5104,0;-.866,5.5104,0;-1.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.299,4.2604,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;

Duplicates DB08924_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08924_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08924_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08924_s0.sdf

Formula	C₁₁H₁₂Cl₃N
MW	264.58
InChIKey	VBZDETYCYXPOAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	4.05
logP	4.0586
PSA	12.36
MR	68.747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.92364
PM7_Total_Energy_ev	-2499.40937
PM7_Electronic_Energy_ev	-15229.0268
PM7_Dipole_Debye	3.34895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.726
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	259.41
PM7_COSMO_Volue_cubic_ang	302.5
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.726
PM7_Energy_Gap_ev	8.994
PM7_Global_Hardness_ev	4.497
PM7_Global_Softness_ev	0.22237046920169
PM7_Chemical_Potential_ev	-5.229
PM7_Electronigativity_ev	5.229
PM7_Back_Donation_Energy_ev	-1.12425
PM7_Electrophilicity_ev	3.040075717144763
OPENEYE_Name	(~{E})-2,2,2-trichloro-~{N}-[(1~{R})-1-methyl-2-phenyl-ethyl]ethanimine
SMILES	c1ccc(cc1)CC(C)N=CC(Cl)(Cl)Cl
Canonical_SMILES	C[C@H](Cc1ccccc1)/N=C/C(Cl)(Cl)Cl
InChI	1/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChI_3D	1S/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b15-8+/t9-/m1/s1
AuxInfo	1/0/N:8,1,2,3,4,5,9,7,10,6,11,13,14,15,12/E:(3,4)(5,6)(12,13,14)/rA:27cCCCCCCCCCCCNClClClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8s9;s7;w7s10;s11;s11;s11;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.866,4.5104,0;-2,3.0104,0;0,3.0104,0;-1,3.0104,0;-1.866,5.5104,0;-1,4.0104,0;-2.866,5.5104,0;-.866,5.5104,0;-1.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.299,4.2604,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;
Duplicates	DB08924_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08924_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08924_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08924_s0.sdf