CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34936 (11367)

Formula C₉H₉Cl₂NO

MW 218.08

InChIKey LFULEKSKNZEWOE-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 2.91

logP 3.4149

PSA 29.1

MR 55.5817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.88141

PM7_Total_Energy_ev -2242.7512

PM7_Electronic_Energy_ev -11696.94618

PM7_Dipole_Debye 4.7249

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 230.42

PM7_COSMO_Volue_cubic_ang 234.83

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.8810317791695663

OPENEYE_Name ~{N}-(3,4-dichlorophenyl)propanamide

SMILES c1cc(c(cc1NC(=O)CC)Cl)Cl

Canonical_SMILES CCC(=O)Nc1ccc(c(c1)Cl)Cl

InChI 1/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,12,13,10,11/F:m/rA:22nCCCCCCCCCNOClClHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7s8;s4s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2485,.119,0;3.2514,2.119,0;3.25,1.119,0;2.3818,-.3797,0;4.1138,-.3822,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7514,2.1198,0;3.7514,2.1183,0;3.2521,2.619,0;3.75,1.1183,0;2.75,1.1198,0;2.381,-.8797,0;

Duplicates ChEBI34936

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34936.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34936.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34936.sdf

Formula	C₉H₉Cl₂NO
MW	218.08
InChIKey	LFULEKSKNZEWOE-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	2.91
logP	3.4149
PSA	29.1
MR	55.5817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.88141
PM7_Total_Energy_ev	-2242.7512
PM7_Electronic_Energy_ev	-11696.94618
PM7_Dipole_Debye	4.7249
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	230.42
PM7_COSMO_Volue_cubic_ang	234.83
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.8810317791695663
OPENEYE_Name	~{N}-(3,4-dichlorophenyl)propanamide
SMILES	c1cc(c(cc1NC(=O)CC)Cl)Cl
Canonical_SMILES	CCC(=O)Nc1ccc(c(c1)Cl)Cl
InChI	1/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,12,13,10,11/F:m/rA:22nCCCCCCCCCNOClClHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7s8;s4s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2485,.119,0;3.2514,2.119,0;3.25,1.119,0;2.3818,-.3797,0;4.1138,-.3822,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7514,2.1198,0;3.7514,2.1183,0;3.2521,2.619,0;3.75,1.1183,0;2.75,1.1198,0;2.381,-.8797,0;
Duplicates	ChEBI34936
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34936.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34936.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34936.sdf