CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12987 (10754)

Formula C₈H₆Cl₅NO₂

MW 325.41

InChIKey DZVPGIORVGSQMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.2323

PSA 31.35

MR 66.478

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.42196

PM7_Total_Energy_ev -3173.86648

PM7_Electronic_Energy_ev -18283.40247

PM7_Dipole_Debye 2.6739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.941

PM7_LUMO_Energy_ev -1.707

PM7_COSMO_Area_square_ang 266.18

PM7_COSMO_Volue_cubic_ang 301.87

PM7_Electron_Affinity_ev 1.707

PM7_Ionization_Energy_ev 9.941

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -5.824

PM7_Electronigativity_ev 5.824

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 4.119380131163468

OPENEYE_Name 3,5-dichloro-2,4-dimethoxy-6-(trichloromethyl)pyridine

SMILES c1(c(c(nc(c1Cl)OC)C(Cl)(Cl)Cl)Cl)OC

Canonical_SMILES COc1nc(c(c(c1Cl)OC)Cl)C(Cl)(Cl)Cl

InChI 1/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3

InChI_3D 1S/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3

AuxInfo 1/0/N:6,7,2,3,1,4,5,8,12,13,14,15,16,9,10,11/E:(11,12,13)/rA:22nCCCCCCCCNOOClClClClClHHHHHH/rB:d1;s1;s2;d3;;;s4;d4s5;s1s6;s5s7;s2;s3;s8;s8;s8;s6;s6;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-1.5,0;1.7379,3.0001,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;

Duplicates DB12987

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12987.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12987.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12987.sdf

Formula	C₈H₆Cl₅NO₂
MW	325.41
InChIKey	DZVPGIORVGSQMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.2323
PSA	31.35
MR	66.478
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.42196
PM7_Total_Energy_ev	-3173.86648
PM7_Electronic_Energy_ev	-18283.40247
PM7_Dipole_Debye	2.6739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.941
PM7_LUMO_Energy_ev	-1.707
PM7_COSMO_Area_square_ang	266.18
PM7_COSMO_Volue_cubic_ang	301.87
PM7_Electron_Affinity_ev	1.707
PM7_Ionization_Energy_ev	9.941
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-5.824
PM7_Electronigativity_ev	5.824
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	4.119380131163468
OPENEYE_Name	3,5-dichloro-2,4-dimethoxy-6-(trichloromethyl)pyridine
SMILES	c1(c(c(nc(c1Cl)OC)C(Cl)(Cl)Cl)Cl)OC
Canonical_SMILES	COc1nc(c(c(c1Cl)OC)Cl)C(Cl)(Cl)Cl
InChI	1/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3
InChI_3D	1S/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3
AuxInfo	1/0/N:6,7,2,3,1,4,5,8,12,13,14,15,16,9,10,11/E:(11,12,13)/rA:22nCCCCCCCCNOOClClClClClHHHHHH/rB:d1;s1;s2;d3;;;s4;d4s5;s1s6;s5s7;s2;s3;s8;s8;s8;s6;s6;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-1.5,0;1.7379,3.0001,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;
Duplicates	DB12987
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12987.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12987.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12987.sdf