CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183853 (98611)

Formula C₇H₇Cl₂NO

MW 192.04

InChIKey ZDPIZLCVJAAHHR-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.2985

PSA 32.86

MR 47.0147

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.13456

PM7_Total_Energy_ev -1969.66288

PM7_Electronic_Energy_ev -9615.62488

PM7_Dipole_Debye 9.13677

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 195.47

PM7_COSMO_Volue_cubic_ang 201.14

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 2.632593230264699

OPENEYE_Name 3,5-dichloro-2,6-dimethyl-1~{H}-pyridin-4-one

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

Canonical_SMILES O=c1c(Cl)c(C)[nH]c(c1Cl)C

InChI 1/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)

AuxInfo 1/1/N:6,7,3,4,1,2,5,10,11,8,9/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:18nCCCCCCCNOClClHHHHHHH/rB:;d1;d2;s1s2;s3;s4;s3s4;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.3856,2.3732,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;0,2.5104,0;

Duplicates ChEBI183853

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183853.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183853.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183853.sdf

Formula	C₇H₇Cl₂NO
MW	192.04
InChIKey	ZDPIZLCVJAAHHR-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.2985
PSA	32.86
MR	47.0147
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.13456
PM7_Total_Energy_ev	-1969.66288
PM7_Electronic_Energy_ev	-9615.62488
PM7_Dipole_Debye	9.13677
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	195.47
PM7_COSMO_Volue_cubic_ang	201.14
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	2.632593230264699
OPENEYE_Name	3,5-dichloro-2,6-dimethyl-1~{H}-pyridin-4-one
SMILES	c1(c([nH]c(c(c1=O)Cl)C)C)Cl
Canonical_SMILES	O=c1c(Cl)c(C)[nH]c(c1Cl)C
InChI	1/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)
AuxInfo	1/1/N:6,7,3,4,1,2,5,10,11,8,9/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:18nCCCCCCCNOClClHHHHHHH/rB:;d1;d2;s1s2;s3;s4;s3s4;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.3856,2.3732,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;0,2.5104,0;
Duplicates	ChEBI183853
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183853.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183853.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183853.sdf