CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09205_p0 (8857)

Formula C₁₆H₂₅NO₃

MW 279.38

InChIKey VRYMTAVOXVTQEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 2.9841

PSA 38.77

MR 81.296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.82918

PM7_Total_Energy_ev -3375.02211

PM7_Electronic_Energy_ev -24672.70913

PM7_Dipole_Debye 2.81466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev 0.193

PM7_COSMO_Area_square_ang 339.99

PM7_COSMO_Volue_cubic_ang 375.9

PM7_Electron_Affinity_ev -0.193

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 8.839

PM7_Global_Hardness_ev 4.4195

PM7_Global_Softness_ev 0.2262699400384659

PM7_Chemical_Potential_ev -4.2265

PM7_Electronigativity_ev 4.2265

PM7_Back_Donation_Energy_ev -1.104875

PM7_Electrophilicity_ev 2.0209641644982463

OPENEYE_Name [4-[2-(dimethylamino)ethoxy]-5-isopropyl-2-methyl-phenyl] acetate

SMILES c1c(c(cc(c1OCCN(C)C)C(C)C)OC(=O)C)C

Canonical_SMILES CN(CCOc1cc(C)c(cc1C(C)C)OC(=O)C)C

InChI 1/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3

InChI_3D 1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3

AuxInfo 1/0/N:10,11,8,9,12,13,14,15,1,2,16,3,7,4,5,6,17,18,20,19/E:(1,2)(5,6)/rA:45nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;s7;;;;;;s14;s4s10s11;s12s13s14;d7;s5s7;s6s15;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;2.3818,-.3797,0;-1.7321,-1.75,0;-1.2376,2.8676,0;-2.2324,1.1326,0;3.4641,4.0104,0;2.5981,5.5104,0;1.7321,4.0104,0;.866,3.5104,0;-1.735,2.0001,0;2.5981,4.5104,0;-.866,-3.25,0;0,-1.75,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.4812,.6989,0;3.2141,3.5774,0;3.7141,4.4434,0;3.8971,3.7604,0;3.0981,5.5104,0;2.0981,5.5104,0;2.5981,6.0104,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;.616,3.9434,0;-2.1687,2.2489,0;

Duplicates DB09205_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09205_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09205_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09205_p0.sdf

Formula	C₁₆H₂₅NO₃
MW	279.38
InChIKey	VRYMTAVOXVTQEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	2.9841
PSA	38.77
MR	81.296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.82918
PM7_Total_Energy_ev	-3375.02211
PM7_Electronic_Energy_ev	-24672.70913
PM7_Dipole_Debye	2.81466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	0.193
PM7_COSMO_Area_square_ang	339.99
PM7_COSMO_Volue_cubic_ang	375.9
PM7_Electron_Affinity_ev	-0.193
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	8.839
PM7_Global_Hardness_ev	4.4195
PM7_Global_Softness_ev	0.2262699400384659
PM7_Chemical_Potential_ev	-4.2265
PM7_Electronigativity_ev	4.2265
PM7_Back_Donation_Energy_ev	-1.104875
PM7_Electrophilicity_ev	2.0209641644982463
OPENEYE_Name	[4-[2-(dimethylamino)ethoxy]-5-isopropyl-2-methyl-phenyl] acetate
SMILES	c1c(c(cc(c1OCCN(C)C)C(C)C)OC(=O)C)C
Canonical_SMILES	CN(CCOc1cc(C)c(cc1C(C)C)OC(=O)C)C
InChI	1/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3
InChI_3D	1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3
AuxInfo	1/0/N:10,11,8,9,12,13,14,15,1,2,16,3,7,4,5,6,17,18,20,19/E:(1,2)(5,6)/rA:45nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;s7;;;;;;s14;s4s10s11;s12s13s14;d7;s5s7;s6s15;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;2.3818,-.3797,0;-1.7321,-1.75,0;-1.2376,2.8676,0;-2.2324,1.1326,0;3.4641,4.0104,0;2.5981,5.5104,0;1.7321,4.0104,0;.866,3.5104,0;-1.735,2.0001,0;2.5981,4.5104,0;-.866,-3.25,0;0,-1.75,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.4812,.6989,0;3.2141,3.5774,0;3.7141,4.4434,0;3.8971,3.7604,0;3.0981,5.5104,0;2.0981,5.5104,0;2.5981,6.0104,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;.616,3.9434,0;-2.1687,2.2489,0;
Duplicates	DB09205_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09205_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09205_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09205_p0.sdf