CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3219_s0_p7 (1124)

Formula C₁₃H₁₉ClNO

MW 240.75

InChIKey SNPPWIUOZRMYNY-PBHFOHHJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 2.2731

PSA 33.68

MR 69.7789

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.56481

PM7_Total_Energy_ev -2595.65373

PM7_Electronic_Energy_ev -17440.01571

PM7_Dipole_Debye 12.17481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.646

PM7_LUMO_Energy_ev -4.412

PM7_COSMO_Area_square_ang 274.71

PM7_COSMO_Volue_cubic_ang 309.48

PM7_Electron_Affinity_ev 4.412

PM7_Ionization_Energy_ev 12.646

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -8.529

PM7_Electronigativity_ev 8.529

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 8.834568982268642

OPENEYE_Name ~{tert}-butyl-[(1~{S})-2-(3-chlorophenyl)-1-methyl-2-oxo-ethyl]ammonium

SMILES c1cc(cc(c1)Cl)C(=O)C(C)[NH2+]C(C)(C)C

Canonical_SMILES Clc1cccc(c1)C(=O)[C@@H]([NH2+]C(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/p+1/fC13H19ClNO/h15H/q+1

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/p+1/t9-/m0/s1

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,12,5,6,7,13,16,14,15/E:(2,3,4)/F:m/E:m/rA:35cCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/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;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;2.7498,.9858,0;4.7448,-2.4812,0;5.1128,-1.1157,0;3.3793,-2.1132,0;3.2485,.119,0;4.246,-1.6145,0;3.7473,-.7477,0;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;2.3164,.7364,0;3.1832,1.2352,0;2.5004,1.4192,0;4.3114,-2.7306,0;5.1781,-2.2318,0;4.9941,-2.9146,0;5.3621,-1.5491,0;4.8634,-.6823,0;5.5461,-.8663,0;3.1299,-1.6798,0;3.6286,-2.5466,0;2.9459,-2.3626,0;3.6819,.3684,0;3.3139,-.9971,0;4.1806,-.4983,0;

Duplicates ChEBI3219_s0_p7;ChEBI3220_m1_s0_p7;ChEBI36793_p7;ChEBI36794_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3219_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3219_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3219_s0_p7.sdf

Formula	C₁₃H₁₉ClNO
MW	240.75
InChIKey	SNPPWIUOZRMYNY-PBHFOHHJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	2.2731
PSA	33.68
MR	69.7789
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.56481
PM7_Total_Energy_ev	-2595.65373
PM7_Electronic_Energy_ev	-17440.01571
PM7_Dipole_Debye	12.17481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.646
PM7_LUMO_Energy_ev	-4.412
PM7_COSMO_Area_square_ang	274.71
PM7_COSMO_Volue_cubic_ang	309.48
PM7_Electron_Affinity_ev	4.412
PM7_Ionization_Energy_ev	12.646
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-8.529
PM7_Electronigativity_ev	8.529
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	8.834568982268642
OPENEYE_Name	~{tert}-butyl-[(1~{S})-2-(3-chlorophenyl)-1-methyl-2-oxo-ethyl]ammonium
SMILES	c1cc(cc(c1)Cl)C(=O)C(C)[NH2+]C(C)(C)C
Canonical_SMILES	Clc1cccc(c1)C(=O)[C@@H]([NH2+]C(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/p+1/fC13H19ClNO/h15H/q+1
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/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,12,5,6,7,13,16,14,15/E:(2,3,4)/F:m/E:m/rA:35cCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/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;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;2.7498,.9858,0;4.7448,-2.4812,0;5.1128,-1.1157,0;3.3793,-2.1132,0;3.2485,.119,0;4.246,-1.6145,0;3.7473,-.7477,0;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;2.3164,.7364,0;3.1832,1.2352,0;2.5004,1.4192,0;4.3114,-2.7306,0;5.1781,-2.2318,0;4.9941,-2.9146,0;5.3621,-1.5491,0;4.8634,-.6823,0;5.5461,-.8663,0;3.1299,-1.6798,0;3.6286,-2.5466,0;2.9459,-2.3626,0;3.6819,.3684,0;3.3139,-.9971,0;4.1806,-.4983,0;
Duplicates	ChEBI3219_s0_p7;ChEBI3220_m1_s0_p7;ChEBI36793_p7;ChEBI36794_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3219_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3219_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3219_s0_p7.sdf