CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06331 (5791)

Formula C₇H₄Cl₅NO₂

MW 311.38

InChIKey GUYGGZGIKZIRFO-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.517

PSA 42.09

MR 62.8117

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.56928

PM7_Total_Energy_ev -3023.9397

PM7_Electronic_Energy_ev -16372.56441

PM7_Dipole_Debye 6.17535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -1.65

PM7_COSMO_Area_square_ang 251.58

PM7_COSMO_Volue_cubic_ang 281.36

PM7_Electron_Affinity_ev 1.65

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.552

PM7_Electronigativity_ev 5.552

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.94985955920041

OPENEYE_Name 3,5-dichloro-2-methoxy-6-(trichloromethyl)-1~{H}-pyridin-4-one

SMILES c1(c([nH]c(c(c1=O)Cl)OC)C(Cl)(Cl)Cl)Cl

Canonical_SMILES COc1[nH]c(c(c(=O)c1Cl)Cl)C(Cl)(Cl)Cl

InChI 1/C7H4Cl5NO2/c1-15-6-3(9)4(14)2(8)5(13-6)7(10,11)12/h1H3,(H,13,14)/f/h13H

InChI_3D 1S/C7H4Cl5NO2/c1-15-6-3(9)4(14)2(8)5(13-6)7(10,11)12/h1H3,(H,13,14)

AuxInfo 1/1/N:6,1,2,5,3,4,7,11,12,13,14,15,8,9,10/E:(10,11,12)/F:m/E:m/rA:19nCCCCCCCNOOClClClClClHHHH/rB:;d1;d2;s1s2;;s3;s3s4;d5;s4s6;s1;s2;s7;s7;s7;s6;s6;s6;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.3886,3.3732,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;0,2.5104,0;

Duplicates DB06331

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06331.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06331.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06331.sdf

Formula	C₇H₄Cl₅NO₂
MW	311.38
InChIKey	GUYGGZGIKZIRFO-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.517
PSA	42.09
MR	62.8117
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.56928
PM7_Total_Energy_ev	-3023.9397
PM7_Electronic_Energy_ev	-16372.56441
PM7_Dipole_Debye	6.17535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-1.65
PM7_COSMO_Area_square_ang	251.58
PM7_COSMO_Volue_cubic_ang	281.36
PM7_Electron_Affinity_ev	1.65
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.552
PM7_Electronigativity_ev	5.552
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.94985955920041
OPENEYE_Name	3,5-dichloro-2-methoxy-6-(trichloromethyl)-1~{H}-pyridin-4-one
SMILES	c1(c([nH]c(c(c1=O)Cl)OC)C(Cl)(Cl)Cl)Cl
Canonical_SMILES	COc1[nH]c(c(c(=O)c1Cl)Cl)C(Cl)(Cl)Cl
InChI	1/C7H4Cl5NO2/c1-15-6-3(9)4(14)2(8)5(13-6)7(10,11)12/h1H3,(H,13,14)/f/h13H
InChI_3D	1S/C7H4Cl5NO2/c1-15-6-3(9)4(14)2(8)5(13-6)7(10,11)12/h1H3,(H,13,14)
AuxInfo	1/1/N:6,1,2,5,3,4,7,11,12,13,14,15,8,9,10/E:(10,11,12)/F:m/E:m/rA:19nCCCCCCCNOOClClClClClHHHH/rB:;d1;d2;s1s2;;s3;s3s4;d5;s4s6;s1;s2;s7;s7;s7;s6;s6;s6;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.3886,3.3732,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;0,2.5104,0;
Duplicates	DB06331
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06331.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06331.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06331.sdf