CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13709 (11486)

Formula C₁₅H₂₁NO₂

MW 247.34

InChIKey GQSGZTBDVNUIQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.4532

PSA 39.19

MR 71.5985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.75301

PM7_Total_Energy_ev -2903.51706

PM7_Electronic_Energy_ev -21044.12241

PM7_Dipole_Debye 0.64865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.563

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 281.46

PM7_COSMO_Volue_cubic_ang 324.82

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 10.563

PM7_Energy_Gap_ev 9.701

PM7_Global_Hardness_ev 4.8505

PM7_Global_Softness_ev 0.20616431295742707

PM7_Chemical_Potential_ev -5.7125

PM7_Electronigativity_ev 5.7125

PM7_Back_Donation_Energy_ev -1.212625

PM7_Electrophilicity_ev 3.3638445778785693

OPENEYE_Name [(1~{R},5~{S})-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)OC2CC(CC(C2)(C)C)C

Canonical_SMILES C[C@@H]1C[C@@H](OC(=O)c2cccnc2)CC(C1)(C)C

InChI 1/C15H21NO2/c1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h4-6,10-11,13H,7-9H2,1-3H3

InChI_3D 1S/C15H21NO2/c1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h4-6,10-11,13H,7-9H2,1-3H3/t11-,13-/m1/s1

AuxInfo 1/0/N:13,14,15,1,2,3,7,8,9,4,10,5,11,6,12,16,17,18/E:(2,3)/rA:39cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;;s7s8;s7s9;s8s9;s10;s12;s12;d3s4;d6;s6s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-.1202,-1.6766,0;.1771,-3.3861,0;1.5089,-2.2741,0;-.4672,-2.6145,0;.8646,-1.5025,0;1.1684,-3.2198,0;-1.9789,-1.7329,0;1.1607,-4.9698,0;2.8917,-3.5245,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1194,-1.1766,0;-.6123,-1.5881,0;-.257,-3.6342,0;.3451,-3.857,0;1.9423,-2.5234,0;1.8304,-1.8912,0;-.7899,-2.9964,0;.6938,-1.0326,0;-1.727,-1.301,0;-2.2308,-2.1648,0;-2.4108,-1.481,0;.6607,-4.9676,0;1.6607,-4.972,0;1.1585,-5.4698,0;2.8046,-4.0168,0;2.9787,-3.0321,0;3.384,-3.6115,0;

Duplicates DB13709

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13709.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13709.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13709.sdf

Formula	C₁₅H₂₁NO₂
MW	247.34
InChIKey	GQSGZTBDVNUIQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.4532
PSA	39.19
MR	71.5985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.75301
PM7_Total_Energy_ev	-2903.51706
PM7_Electronic_Energy_ev	-21044.12241
PM7_Dipole_Debye	0.64865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.563
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	281.46
PM7_COSMO_Volue_cubic_ang	324.82
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	10.563
PM7_Energy_Gap_ev	9.701
PM7_Global_Hardness_ev	4.8505
PM7_Global_Softness_ev	0.20616431295742707
PM7_Chemical_Potential_ev	-5.7125
PM7_Electronigativity_ev	5.7125
PM7_Back_Donation_Energy_ev	-1.212625
PM7_Electrophilicity_ev	3.3638445778785693
OPENEYE_Name	[(1~{R},5~{S})-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OC2CC(CC(C2)(C)C)C
Canonical_SMILES	C[C@@H]1C[C@@H](OC(=O)c2cccnc2)CC(C1)(C)C
InChI	1/C15H21NO2/c1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h4-6,10-11,13H,7-9H2,1-3H3
InChI_3D	1S/C15H21NO2/c1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h4-6,10-11,13H,7-9H2,1-3H3/t11-,13-/m1/s1
AuxInfo	1/0/N:13,14,15,1,2,3,7,8,9,4,10,5,11,6,12,16,17,18/E:(2,3)/rA:39cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;;s7s8;s7s9;s8s9;s10;s12;s12;d3s4;d6;s6s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-.1202,-1.6766,0;.1771,-3.3861,0;1.5089,-2.2741,0;-.4672,-2.6145,0;.8646,-1.5025,0;1.1684,-3.2198,0;-1.9789,-1.7329,0;1.1607,-4.9698,0;2.8917,-3.5245,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1194,-1.1766,0;-.6123,-1.5881,0;-.257,-3.6342,0;.3451,-3.857,0;1.9423,-2.5234,0;1.8304,-1.8912,0;-.7899,-2.9964,0;.6938,-1.0326,0;-1.727,-1.301,0;-2.2308,-2.1648,0;-2.4108,-1.481,0;.6607,-4.9676,0;1.6607,-4.972,0;1.1585,-5.4698,0;2.8046,-4.0168,0;2.9787,-3.0321,0;3.384,-3.6115,0;
Duplicates	DB13709
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13709.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13709.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13709.sdf