CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195005 (108209)

Formula C₉H₉Cl₂NO

MW 218.08

InChIKey MDSIORNLJCVXLC-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

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 2.61

logP 3.0204

PSA 29.1

MR 54.0437

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.70421

PM7_Total_Energy_ev -2242.75544

PM7_Electronic_Energy_ev -11972.64298

PM7_Dipole_Debye 5.43047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.737

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 227.49

PM7_COSMO_Volue_cubic_ang 239.18

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 9.737

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -5.335

PM7_Electronigativity_ev 5.335

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 3.2328742616992274

OPENEYE_Name ~{N}-[(2,6-dichlorophenyl)methyl]acetamide

SMILES c1cc(c(c(c1)Cl)CNC(=O)C)Cl

Canonical_SMILES CC(=O)NCc1c(Cl)cccc1Cl

InChI 1/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,1,2,3,9,7,4,5,6,12,13,10,11/E:(3,4)(8,9)(10,11)/F:m/E:m/rA:22nCCCCCCCCCNOClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s4;s7s9;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6054,3.4976,0;3.4729,3.995,0;1.735,2.0001,0;2.6025,2.4976,0;1.7409,4.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;3.0348,2.2463,0;

Duplicates ChEBI195005

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195005.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195005.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195005.sdf

Formula	C₉H₉Cl₂NO
MW	218.08
InChIKey	MDSIORNLJCVXLC-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
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	2.61
logP	3.0204
PSA	29.1
MR	54.0437
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.70421
PM7_Total_Energy_ev	-2242.75544
PM7_Electronic_Energy_ev	-11972.64298
PM7_Dipole_Debye	5.43047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.737
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	227.49
PM7_COSMO_Volue_cubic_ang	239.18
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	9.737
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-5.335
PM7_Electronigativity_ev	5.335
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	3.2328742616992274
OPENEYE_Name	~{N}-[(2,6-dichlorophenyl)methyl]acetamide
SMILES	c1cc(c(c(c1)Cl)CNC(=O)C)Cl
Canonical_SMILES	CC(=O)NCc1c(Cl)cccc1Cl
InChI	1/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,1,2,3,9,7,4,5,6,12,13,10,11/E:(3,4)(8,9)(10,11)/F:m/E:m/rA:22nCCCCCCCCCNOClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s4;s7s9;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6054,3.4976,0;3.4729,3.995,0;1.735,2.0001,0;2.6025,2.4976,0;1.7409,4.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;3.0348,2.2463,0;
Duplicates	ChEBI195005
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195005.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195005.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195005.sdf