CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09088_s0_p0 (8742)

Formula C₁₄H₂₁NO₂

MW 235.33

InChIKey FDMBBCOBEAVDAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 2.5737

PSA 29.54

MR 69.4975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.69843

PM7_Total_Energy_ev -2779.96023

PM7_Electronic_Energy_ev -19424.70356

PM7_Dipole_Debye 1.49668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 281.08

PM7_COSMO_Volue_cubic_ang 317.7

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.563456852944719

OPENEYE_Name [(1~{R})-1-[(dimethylamino)methyl]-1-methyl-propyl] benzoate

SMILES c1ccc(cc1)C(=O)OC(C)(CC)CN(C)C

Canonical_SMILES CC[C@@](OC(=O)c1ccccc1)(CN(C)C)C

InChI 1/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3

InChI_3D 1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3/t14-/m1/s1

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,4,5,13,6,7,14,15,16,17/E:(3,4)(7,8)(9,10)/rA:38cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s8;;s9s12s13;s10s11s13;d7;s7s14;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.134,4.5104,0;-.866,5.5104,0;-3.366,3.6444,0;-3.366,5.3764,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;-2.866,4.5104,0;.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;1.134,4.0104,0;1.134,5.0104,0;1.634,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-2.933,3.3944,0;-3.799,3.8944,0;-3.616,3.2114,0;-2.933,5.6264,0;-3.799,5.1264,0;-3.616,5.8094,0;.134,5.0104,0;.134,4.0104,0;-1.866,5.0104,0;-1.866,4.0104,0;

Duplicates DB09088_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09088_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09088_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09088_s0_p0.sdf

Formula	C₁₄H₂₁NO₂
MW	235.33
InChIKey	FDMBBCOBEAVDAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	2.5737
PSA	29.54
MR	69.4975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.69843
PM7_Total_Energy_ev	-2779.96023
PM7_Electronic_Energy_ev	-19424.70356
PM7_Dipole_Debye	1.49668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	281.08
PM7_COSMO_Volue_cubic_ang	317.7
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.563456852944719
OPENEYE_Name	[(1~{R})-1-[(dimethylamino)methyl]-1-methyl-propyl] benzoate
SMILES	c1ccc(cc1)C(=O)OC(C)(CC)CN(C)C
Canonical_SMILES	CC[C@@](OC(=O)c1ccccc1)(CN(C)C)C
InChI	1/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3
InChI_3D	1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3/t14-/m1/s1
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,4,5,13,6,7,14,15,16,17/E:(3,4)(7,8)(9,10)/rA:38cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;;s8;;s9s12s13;s10s11s13;d7;s7s14;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.134,4.5104,0;-.866,5.5104,0;-3.366,3.6444,0;-3.366,5.3764,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;-2.866,4.5104,0;.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;1.134,4.0104,0;1.134,5.0104,0;1.634,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-2.933,3.3944,0;-3.799,3.8944,0;-3.616,3.2114,0;-2.933,5.6264,0;-3.799,5.1264,0;-3.616,5.8094,0;.134,5.0104,0;.134,4.0104,0;-1.866,5.0104,0;-1.866,4.0104,0;
Duplicates	DB09088_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09088_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09088_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09088_s0_p0.sdf