CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09088_s0_p7 (8743)

Formula C₁₄H₂₂NO₂

MW 236.33

InChIKey FDMBBCOBEAVDAO-LVWNYUAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 1.1566

PSA 30.74

MR 70.7552

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.64385

PM7_Total_Energy_ev -2787.10902

PM7_Electronic_Energy_ev -19776.32329

PM7_Dipole_Debye 14.03363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.287

PM7_LUMO_Energy_ev -4.021

PM7_COSMO_Area_square_ang 283.24

PM7_COSMO_Volue_cubic_ang 320.58

PM7_Electron_Affinity_ev 4.021

PM7_Ionization_Energy_ev 12.287

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -8.154

PM7_Electronigativity_ev 8.154

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 8.043517541737236

OPENEYE_Name [(2~{R})-2-benzoyloxy-2-methyl-butyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(=O)OC(C)(CC)C[NH+](C)C

Canonical_SMILES CC[C@@](OC(=O)c1ccccc1)(C[NH+](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/p+1/fC14H22NO2/h15H/q+1

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/p+1/t14-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s15;/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;-2.866,3.5104,0;-3.866,4.5104,0;.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;-2.366,3.5104,0;-3.366,3.5104,0;-2.866,3.0104,0;-3.866,4.0104,0;-3.866,5.0104,0;-4.366,4.5104,0;.134,5.0104,0;.134,4.0104,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.866,5.0104,0;

Duplicates DB09088_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09088_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09088_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09088_s0_p7.sdf

Formula	C₁₄H₂₂NO₂
MW	236.33
InChIKey	FDMBBCOBEAVDAO-LVWNYUAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	1.1566
PSA	30.74
MR	70.7552
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.64385
PM7_Total_Energy_ev	-2787.10902
PM7_Electronic_Energy_ev	-19776.32329
PM7_Dipole_Debye	14.03363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.287
PM7_LUMO_Energy_ev	-4.021
PM7_COSMO_Area_square_ang	283.24
PM7_COSMO_Volue_cubic_ang	320.58
PM7_Electron_Affinity_ev	4.021
PM7_Ionization_Energy_ev	12.287
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-8.154
PM7_Electronigativity_ev	8.154
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	8.043517541737236
OPENEYE_Name	[(2~{R})-2-benzoyloxy-2-methyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(=O)OC(C)(CC)C[NH+](C)C
Canonical_SMILES	CC[C@@](OC(=O)c1ccccc1)(C[NH+](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/p+1/fC14H22NO2/h15H/q+1
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/p+1/t14-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s15;/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;-2.866,3.5104,0;-3.866,4.5104,0;.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;-2.366,3.5104,0;-3.366,3.5104,0;-2.866,3.0104,0;-3.866,4.0104,0;-3.866,5.0104,0;-4.366,4.5104,0;.134,5.0104,0;.134,4.0104,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.866,5.0104,0;
Duplicates	DB09088_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09088_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09088_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09088_s0_p7.sdf