CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11790_p0 (9500)

Formula C₁₃H₁₈ClNO₂

MW 255.74

InChIKey RCOBKSKAZMVBHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.6008

PSA 41.49

MR 72.0305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.88086

PM7_Total_Energy_ev -2883.83235

PM7_Electronic_Energy_ev -20029.15587

PM7_Dipole_Debye 2.13021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 268.85

PM7_COSMO_Volue_cubic_ang 309.21

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.694

PM7_Global_Hardness_ev 4.347

PM7_Global_Softness_ev 0.23004370830457788

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -1.08675

PM7_Electrophilicity_ev 2.655627444214401

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

SMILES c1cc(cc(c1)Cl)C2(C(NC(CO2)(C)C)C)O

Canonical_SMILES Clc1cccc(c1)[C@]1(O)OCC(N[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

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/t9-,13+/m0/s1

AuxInfo 1/0/N:11,12,13,1,2,3,4,7,8,5,6,10,9,17,14,16,15/E:(2,3)/rA:35cCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHH/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;/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;-.3402,-.9404,0;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;.13,-1.1105,0;-.5103,-1.4105,0;-.8104,-.7703,0;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;.8675,-.9975,0;-1.8929,.2277,0;

Duplicates DB11790_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11790_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11790_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11790_p0.sdf

Formula	C₁₃H₁₈ClNO₂
MW	255.74
InChIKey	RCOBKSKAZMVBHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.6008
PSA	41.49
MR	72.0305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.88086
PM7_Total_Energy_ev	-2883.83235
PM7_Electronic_Energy_ev	-20029.15587
PM7_Dipole_Debye	2.13021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	268.85
PM7_COSMO_Volue_cubic_ang	309.21
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.694
PM7_Global_Hardness_ev	4.347
PM7_Global_Softness_ev	0.23004370830457788
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-1.08675
PM7_Electrophilicity_ev	2.655627444214401
OPENEYE_Name	(2~{S},3~{S})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholin-2-ol
SMILES	c1cc(cc(c1)Cl)C2(C(NC(CO2)(C)C)C)O
Canonical_SMILES	Clc1cccc(c1)[C@]1(O)OCC(N[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
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/t9-,13+/m0/s1
AuxInfo	1/0/N:11,12,13,1,2,3,4,7,8,5,6,10,9,17,14,16,15/E:(2,3)/rA:35cCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHH/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;/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;-.3402,-.9404,0;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;.13,-1.1105,0;-.5103,-1.4105,0;-.8104,-.7703,0;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;.8675,-.9975,0;-1.8929,.2277,0;
Duplicates	DB11790_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11790_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11790_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11790_p0.sdf