CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13233_s0_p0 (10962)

Formula C₁₃H₁₈ClNO₂

MW 255.74

InChIKey FZSPJBYOKQPKCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.2518

PSA 52.32

MR 69.2904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.58414

PM7_Total_Energy_ev -2884.28901

PM7_Electronic_Energy_ev -19012.82474

PM7_Dipole_Debye 1.88902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 283.68

PM7_COSMO_Volue_cubic_ang 319.95

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 9.333

PM7_Global_Hardness_ev 4.6665

PM7_Global_Softness_ev 0.21429336762027215

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.166625

PM7_Electrophilicity_ev 2.6131771402550092

OPENEYE_Name [2-(4-chlorophenyl)-1,1-dimethyl-ethyl] (2~{S})-2-aminopropanoate

SMILES c1cc(ccc1CC(C)(C)OC(=O)C(C)N)Cl

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

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

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/t9-/m0/s1

AuxInfo 1/0/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)/rA:35cCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;1.866,-4.5,0;1,-2,0;-1,-2,0;0,-1,0;.866,-4.5,0;0,-2,0;-.134,-4.5,0;1.7321,-3,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.866,-4,0;1.866,-5,0;2.366,-4.5,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;.866,-5,0;-.384,-4.933,0;-.384,-4.067,0;

Duplicates DB13233_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13233_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13233_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13233_s0_p0.sdf

Formula	C₁₃H₁₈ClNO₂
MW	255.74
InChIKey	FZSPJBYOKQPKCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.2518
PSA	52.32
MR	69.2904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.58414
PM7_Total_Energy_ev	-2884.28901
PM7_Electronic_Energy_ev	-19012.82474
PM7_Dipole_Debye	1.88902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	283.68
PM7_COSMO_Volue_cubic_ang	319.95
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	9.333
PM7_Global_Hardness_ev	4.6665
PM7_Global_Softness_ev	0.21429336762027215
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.166625
PM7_Electrophilicity_ev	2.6131771402550092
OPENEYE_Name	[2-(4-chlorophenyl)-1,1-dimethyl-ethyl] (2~{S})-2-aminopropanoate
SMILES	c1cc(ccc1CC(C)(C)OC(=O)C(C)N)Cl
Canonical_SMILES	C[C@@H](C(=O)OC(Cc1ccc(cc1)Cl)(C)C)N
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
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/t9-/m0/s1
AuxInfo	1/0/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)/rA:35cCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;1.866,-4.5,0;1,-2,0;-1,-2,0;0,-1,0;.866,-4.5,0;0,-2,0;-.134,-4.5,0;1.7321,-3,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.866,-4,0;1.866,-5,0;2.366,-4.5,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;.866,-5,0;-.384,-4.933,0;-.384,-4.067,0;
Duplicates	DB13233_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13233_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13233_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13233_s0_p0.sdf