CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3219_s0_p0 (1123)

Formula C₁₃H₁₈ClNO

MW 239.74

InChIKey SNPPWIUOZRMYNY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.6902

PSA 29.1

MR 68.5212

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.6566

PM7_Total_Energy_ev -2588.42185

PM7_Electronic_Energy_ev -17214.18608

PM7_Dipole_Debye 3.56788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 271.45

PM7_COSMO_Volue_cubic_ang 306.44

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 3.1879715197643015

OPENEYE_Name (2~{S})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one

SMILES c1cc(cc(c1)Cl)C(=O)C(C)NC(C)(C)C

Canonical_SMILES Clc1cccc(c1)C(=O)[C@@H](NC(C)(C)C)C

InChI 1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3

InChI_3D 1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1

AuxInfo 1/0/N:8,9,10,11,1,2,3,4,12,5,6,7,13,16,14,15/E:(2,3,4)/rA:34cCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;s7s8;s9s10s11;s12s13;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;3.7473,-.7477,0;5.1167,1.6163,0;4.1182,2.6178,0;3.1167,1.6192,0;3.2485,.119,0;4.1167,1.6178,0;4.1153,.6178,0;2.3803,-1.3797,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3139,-.9971,0;3.9966,-1.1811,0;4.1806,-.4983,0;5.1174,2.1163,0;5.6167,1.6156,0;5.116,1.1163,0;4.6182,2.6171,0;3.6182,2.6185,0;4.1189,3.1178,0;3.116,1.1192,0;3.1175,2.1192,0;2.6167,1.62,0;2.9992,.5524,0;4.5479,.3672,0;

Duplicates ChEBI3219_s0_p0;ChEBI3220_m1_s0_p0;ChEBI36793_p0;ChEBI36794_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3219_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3219_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3219_s0_p0.sdf

Formula	C₁₃H₁₈ClNO
MW	239.74
InChIKey	SNPPWIUOZRMYNY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.6902
PSA	29.1
MR	68.5212
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.6566
PM7_Total_Energy_ev	-2588.42185
PM7_Electronic_Energy_ev	-17214.18608
PM7_Dipole_Debye	3.56788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	271.45
PM7_COSMO_Volue_cubic_ang	306.44
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	3.1879715197643015
OPENEYE_Name	(2~{S})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one
SMILES	c1cc(cc(c1)Cl)C(=O)C(C)NC(C)(C)C
Canonical_SMILES	Clc1cccc(c1)C(=O)[C@@H](NC(C)(C)C)C
InChI	1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
InChI_3D	1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1
AuxInfo	1/0/N:8,9,10,11,1,2,3,4,12,5,6,7,13,16,14,15/E:(2,3,4)/rA:34cCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;s7s8;s9s10s11;s12s13;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;3.7473,-.7477,0;5.1167,1.6163,0;4.1182,2.6178,0;3.1167,1.6192,0;3.2485,.119,0;4.1167,1.6178,0;4.1153,.6178,0;2.3803,-1.3797,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3139,-.9971,0;3.9966,-1.1811,0;4.1806,-.4983,0;5.1174,2.1163,0;5.6167,1.6156,0;5.116,1.1163,0;4.6182,2.6171,0;3.6182,2.6185,0;4.1189,3.1178,0;3.116,1.1192,0;3.1175,2.1192,0;2.6167,1.62,0;2.9992,.5524,0;4.5479,.3672,0;
Duplicates	ChEBI3219_s0_p0;ChEBI3220_m1_s0_p0;ChEBI36793_p0;ChEBI36794_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3219_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3219_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3219_s0_p0.sdf