CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00473_s0_p0 (491)

Formula C₁₆H₂₃NO₂

MW 261.36

InChIKey DKLKMKYDWHYZTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.5451

PSA 38.33

MR 76.8652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.03295

PM7_Total_Energy_ev -3053.04758

PM7_Electronic_Energy_ev -21853.08841

PM7_Dipole_Debye 3.57864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 312.26

PM7_COSMO_Volue_cubic_ang 344.09

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 2.6848842751988604

OPENEYE_Name [(1~{R})-2-(cyclohexylamino)-1-methyl-ethyl] benzoate

SMILES c1ccc(cc1)C(=O)OC(C)CNC2CCCCC2

Canonical_SMILES C[C@@H](OC(=O)c1ccccc1)CNC1CCCCC1

InChI 1/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3

InChI_3D 1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:14,1,8,2,3,9,10,4,5,11,12,15,16,6,13,7,17,18,19/E:(4,5)(6,7)(8,9)(10,11)/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;s10;s11s12;;;s14s15;s13s15;d7;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-3.0654,9.2759,0;-2.0804,9.1032,0;-3.712,8.513,0;-1.7385,8.1579,0;-3.37,7.5677,0;-2.3816,7.3854,0;-1.866,4.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,6.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,9.5272,0;-2.894,9.7456,0;-2.0804,9.6032,0;-1.588,9.1895,0;-4.1457,8.2642,0;-4.0319,8.8973,0;-1.3055,8.4079,0;-1.4164,7.7755,0;-3.373,7.0677,0;-3.8628,7.4828,0;-2.5544,6.9162,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.366,4.5104,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;-.433,6.7604,0;

Duplicates DB00473_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00473_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00473_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00473_s0_p0.sdf

Formula	C₁₆H₂₃NO₂
MW	261.36
InChIKey	DKLKMKYDWHYZTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.5451
PSA	38.33
MR	76.8652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.03295
PM7_Total_Energy_ev	-3053.04758
PM7_Electronic_Energy_ev	-21853.08841
PM7_Dipole_Debye	3.57864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	312.26
PM7_COSMO_Volue_cubic_ang	344.09
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	2.6848842751988604
OPENEYE_Name	[(1~{R})-2-(cyclohexylamino)-1-methyl-ethyl] benzoate
SMILES	c1ccc(cc1)C(=O)OC(C)CNC2CCCCC2
Canonical_SMILES	C[C@@H](OC(=O)c1ccccc1)CNC1CCCCC1
InChI	1/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3
InChI_3D	1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:14,1,8,2,3,9,10,4,5,11,12,15,16,6,13,7,17,18,19/E:(4,5)(6,7)(8,9)(10,11)/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;s10;s11s12;;;s14s15;s13s15;d7;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-3.0654,9.2759,0;-2.0804,9.1032,0;-3.712,8.513,0;-1.7385,8.1579,0;-3.37,7.5677,0;-2.3816,7.3854,0;-1.866,4.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,6.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,9.5272,0;-2.894,9.7456,0;-2.0804,9.6032,0;-1.588,9.1895,0;-4.1457,8.2642,0;-4.0319,8.8973,0;-1.3055,8.4079,0;-1.4164,7.7755,0;-3.373,7.0677,0;-3.8628,7.4828,0;-2.5544,6.9162,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.366,4.5104,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;-.433,6.7604,0;
Duplicates	DB00473_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00473_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00473_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00473_s0_p0.sdf