CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13233_s0_p7 (10963)

Formula C₁₃H₁₉ClNO₂

MW 256.75

InChIKey FZSPJBYOKQPKCD-IVGOGTKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 1.8347

PSA 53.94

MR 70.5481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.17515

PM7_Total_Energy_ev -2890.99011

PM7_Electronic_Energy_ev -19296.26965

PM7_Dipole_Debye 24.99659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.552

PM7_LUMO_Energy_ev -4.229

PM7_COSMO_Area_square_ang 286.03

PM7_COSMO_Volue_cubic_ang 321.94

PM7_Electron_Affinity_ev 4.229

PM7_Ionization_Energy_ev 11.552

PM7_Energy_Gap_ev 7.323

PM7_Global_Hardness_ev 3.6615

PM7_Global_Softness_ev 0.27311211252219036

PM7_Chemical_Potential_ev -7.8905

PM7_Electronigativity_ev 7.8905

PM7_Back_Donation_Energy_ev -0.915375

PM7_Electrophilicity_ev 8.501978731394237

OPENEYE_Name [(1~{S})-2-[2-(4-chlorophenyl)-1,1-dimethyl-ethoxy]-1-methyl-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1CC(C)(C)OC(=O)C(C)[NH3+])Cl

Canonical_SMILES C[C@@H](C(=O)OC(Cc1ccc(cc1)Cl)(C)C)[NH3+]

InChI 1/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3/p+1/fC13H19ClNO2/h15H/q+1

InChI_3D 1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,3,4,11,12,5,6,7,13,17,14,15,16/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:36cCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7s8;s9s10s11;s12;d7;s7s13;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-2.5,-3.866,0;1,-2,0;0,-3,0;0,-1,0;-2.5,-2.866,0;0,-2,0;-2.5,-1.866,0;-1,-3.7321,0;-1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-3.866,0;-3,-3.866,0;-2.5,-4.366,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;.5,-3,0;-.5,-3,0;0,-3.5,0;.5,-1,0;-.5,-1,0;-3,-2.866,0;-3,-1.866,0;-2,-1.866,0;-2.5,-1.366,0;

Duplicates DB13233_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13233_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13233_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13233_s0_p7.sdf

Formula	C₁₃H₁₉ClNO₂
MW	256.75
InChIKey	FZSPJBYOKQPKCD-IVGOGTKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	1.8347
PSA	53.94
MR	70.5481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.17515
PM7_Total_Energy_ev	-2890.99011
PM7_Electronic_Energy_ev	-19296.26965
PM7_Dipole_Debye	24.99659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.552
PM7_LUMO_Energy_ev	-4.229
PM7_COSMO_Area_square_ang	286.03
PM7_COSMO_Volue_cubic_ang	321.94
PM7_Electron_Affinity_ev	4.229
PM7_Ionization_Energy_ev	11.552
PM7_Energy_Gap_ev	7.323
PM7_Global_Hardness_ev	3.6615
PM7_Global_Softness_ev	0.27311211252219036
PM7_Chemical_Potential_ev	-7.8905
PM7_Electronigativity_ev	7.8905
PM7_Back_Donation_Energy_ev	-0.915375
PM7_Electrophilicity_ev	8.501978731394237
OPENEYE_Name	[(1~{S})-2-[2-(4-chlorophenyl)-1,1-dimethyl-ethoxy]-1-methyl-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1CC(C)(C)OC(=O)C(C)[NH3+])Cl
Canonical_SMILES	C[C@@H](C(=O)OC(Cc1ccc(cc1)Cl)(C)C)[NH3+]
InChI	1/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3/p+1/fC13H19ClNO2/h15H/q+1
InChI_3D	1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,3,4,11,12,5,6,7,13,17,14,15,16/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:36cCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7s8;s9s10s11;s12;d7;s7s13;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-2.5,-3.866,0;1,-2,0;0,-3,0;0,-1,0;-2.5,-2.866,0;0,-2,0;-2.5,-1.866,0;-1,-3.7321,0;-1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-3.866,0;-3,-3.866,0;-2.5,-4.366,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;.5,-3,0;-.5,-3,0;0,-3.5,0;.5,-1,0;-.5,-1,0;-3,-2.866,0;-3,-1.866,0;-2,-1.866,0;-2.5,-1.366,0;
Duplicates	DB13233_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13233_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13233_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13233_s0_p7.sdf