CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35090_t0 (11478)

Formula C₁₀H₁₀ClNO₂

MW 211.65

InChIKey JMRJWEJJUKUBEA-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.3306

PSA 46.17

MR 55.5787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.80509

PM7_Total_Energy_ev -2407.48249

PM7_Electronic_Energy_ev -12996.07551

PM7_Dipole_Debye 4.75135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 235.2

PM7_COSMO_Volue_cubic_ang 243.4

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.6123114531592933

OPENEYE_Name ~{N}-(4-chlorophenyl)-3-oxo-butanamide

SMILES c1cc(ccc1NC(=O)CC(=O)C)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)Cl)CC(=O)C

InChI 1/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)/f/h12H

InChI_3D 1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)

AuxInfo 1/1/N:9,3,4,1,2,10,7,6,5,8,14,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:24nCCCCCCCCCCNOOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s7s8;s5s8;d7;d8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;.866,-1.5,0;1.7321,-4,0;.866,-2.5,0;0,-1,0;0,-4,0;1.7321,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,-4.433,0;1.9821,-3.567,0;2.1651,-4.25,0;.366,-2.5,0;1.366,-2.5,0;-.433,-1.25,0;

Duplicates ChEBI35090_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35090_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35090_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35090_t0.sdf

Formula	C₁₀H₁₀ClNO₂
MW	211.65
InChIKey	JMRJWEJJUKUBEA-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.3306
PSA	46.17
MR	55.5787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.80509
PM7_Total_Energy_ev	-2407.48249
PM7_Electronic_Energy_ev	-12996.07551
PM7_Dipole_Debye	4.75135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	235.2
PM7_COSMO_Volue_cubic_ang	243.4
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.6123114531592933
OPENEYE_Name	~{N}-(4-chlorophenyl)-3-oxo-butanamide
SMILES	c1cc(ccc1NC(=O)CC(=O)C)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)Cl)CC(=O)C
InChI	1/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)/f/h12H
InChI_3D	1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)
AuxInfo	1/1/N:9,3,4,1,2,10,7,6,5,8,14,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:24nCCCCCCCCCCNOOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s7s8;s5s8;d7;d8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;.866,-1.5,0;1.7321,-4,0;.866,-2.5,0;0,-1,0;0,-4,0;1.7321,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,-4.433,0;1.9821,-3.567,0;2.1651,-4.25,0;.366,-2.5,0;1.366,-2.5,0;-.433,-1.25,0;
Duplicates	ChEBI35090_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35090_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35090_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35090_t0.sdf