CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11790_p7 (9501)

Formula C₁₃H₁₉ClNO₂

MW 256.75

InChIKey RCOBKSKAZMVBHT-IVGOGTKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.815

PSA 46.07

MR 72.9932

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.00613

PM7_Total_Energy_ev -2891.12747

PM7_Electronic_Energy_ev -20385.82603

PM7_Dipole_Debye 12.05733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.506

PM7_LUMO_Energy_ev -3.646

PM7_COSMO_Area_square_ang 270.83

PM7_COSMO_Volue_cubic_ang 313.15

PM7_Electron_Affinity_ev 3.646

PM7_Ionization_Energy_ev 12.506

PM7_Energy_Gap_ev 8.86

PM7_Global_Hardness_ev 4.43

PM7_Global_Softness_ev 0.22573363431151242

PM7_Chemical_Potential_ev -8.076

PM7_Electronigativity_ev 8.076

PM7_Back_Donation_Energy_ev -1.1075

PM7_Electrophilicity_ev 7.361374266365688

OPENEYE_Name (2~{S},3~{S})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholin-4-ium-2-ol

SMILES c1cc(cc(c1)Cl)C2(C([NH2+]C(CO2)(C)C)C)O

Canonical_SMILES Clc1cccc(c1)[C@]1(O)OCC([NH2+][C@H]1C)(C)C

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

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

AuxInfo 1/1/N:11,12,13,1,2,3,4,7,8,5,6,10,9,17,14,16,15/E:(2,3)/F:m/E:m/rA:36cCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s8;s7;s8;s10;s10;s8s10;s7s9;s9;s6;s1;s2;s3;s4;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s14;/rC:-1.6808,3.0516,0;-1.331,2.1147,0;-1.0388,3.8251,0;.2963,2.717,0;-.3457,1.9435,0;-.047,3.6617,0;1.735,1.0052,0;;0,1.0052,0;1.735,0,0;-.5954,-1.6456,0;3.4587,.3022,0;2.3304,-1.6456,0;.8675,-.4975,0;.8675,1.5129,0;-1.7228,.6979,0;.5916,4.4312,0;-2.1738,3.1351,0;-1.6503,1.73,0;-1.2137,4.2935,0;.7889,2.6314,0;1.9079,1.4744,0;2.2272,.9174,0;-.4925,.0863,0;-.1252,-1.8157,0;-.7655,-2.1158,0;-1.0655,-1.4755,0;3.5451,-.1903,0;3.3724,.7947,0;3.9512,.3886,0;1.8602,-1.8157,0;2.8005,-1.4755,0;2.5005,-2.1158,0;1.1885,-.8808,0;-1.8929,.2277,0;.5465,-.8808,0;

Duplicates DB11790_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11790_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11790_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11790_p7.sdf

Formula	C₁₃H₁₉ClNO₂
MW	256.75
InChIKey	RCOBKSKAZMVBHT-IVGOGTKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.815
PSA	46.07
MR	72.9932
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.00613
PM7_Total_Energy_ev	-2891.12747
PM7_Electronic_Energy_ev	-20385.82603
PM7_Dipole_Debye	12.05733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.506
PM7_LUMO_Energy_ev	-3.646
PM7_COSMO_Area_square_ang	270.83
PM7_COSMO_Volue_cubic_ang	313.15
PM7_Electron_Affinity_ev	3.646
PM7_Ionization_Energy_ev	12.506
PM7_Energy_Gap_ev	8.86
PM7_Global_Hardness_ev	4.43
PM7_Global_Softness_ev	0.22573363431151242
PM7_Chemical_Potential_ev	-8.076
PM7_Electronigativity_ev	8.076
PM7_Back_Donation_Energy_ev	-1.1075
PM7_Electrophilicity_ev	7.361374266365688
OPENEYE_Name	(2~{S},3~{S})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholin-4-ium-2-ol
SMILES	c1cc(cc(c1)Cl)C2(C([NH2+]C(CO2)(C)C)C)O
Canonical_SMILES	Clc1cccc(c1)[C@]1(O)OCC([NH2+][C@H]1C)(C)C
InChI	1/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/p+1/fC13H19ClNO2/h15H/q+1
InChI_3D	1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/p+1/t9-,13+/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,3,4,7,8,5,6,10,9,17,14,16,15/E:(2,3)/F:m/E:m/rA:36cCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s8;s7;s8;s10;s10;s8s10;s7s9;s9;s6;s1;s2;s3;s4;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s14;/rC:-1.6808,3.0516,0;-1.331,2.1147,0;-1.0388,3.8251,0;.2963,2.717,0;-.3457,1.9435,0;-.047,3.6617,0;1.735,1.0052,0;;0,1.0052,0;1.735,0,0;-.5954,-1.6456,0;3.4587,.3022,0;2.3304,-1.6456,0;.8675,-.4975,0;.8675,1.5129,0;-1.7228,.6979,0;.5916,4.4312,0;-2.1738,3.1351,0;-1.6503,1.73,0;-1.2137,4.2935,0;.7889,2.6314,0;1.9079,1.4744,0;2.2272,.9174,0;-.4925,.0863,0;-.1252,-1.8157,0;-.7655,-2.1158,0;-1.0655,-1.4755,0;3.5451,-.1903,0;3.3724,.7947,0;3.9512,.3886,0;1.8602,-1.8157,0;2.8005,-1.4755,0;2.5005,-2.1158,0;1.1885,-.8808,0;-1.8929,.2277,0;.5465,-.8808,0;
Duplicates	DB11790_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11790_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11790_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11790_p7.sdf