CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13234 (10964)

Formula C₁₈H₂₇NO₅

MW 337.42

InChIKey KEJXLQUPYHWCNM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 2.4381

PSA 65.07

MR 92.036

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.59949

PM7_Total_Energy_ev -4238.07103

PM7_Electronic_Energy_ev -31870.06158

PM7_Dipole_Debye 3.86415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.144

PM7_COSMO_Area_square_ang 392.6

PM7_COSMO_Volue_cubic_ang 427.72

PM7_Electron_Affinity_ev 0.144

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.973

PM7_Global_Hardness_ev 4.4865

PM7_Global_Softness_ev 0.22289089490694305

PM7_Chemical_Potential_ev -4.6305

PM7_Electronigativity_ev 4.6305

PM7_Back_Donation_Energy_ev -1.121625

PM7_Electrophilicity_ev 2.3895609327983953

OPENEYE_Name propyl 2-[4-[2-(diethylamino)-2-oxo-ethoxy]-3-methoxy-phenyl]acetate

SMILES c1cc(c(cc1CC(=O)OCCC)OC)OCC(=O)N(CC)CC

Canonical_SMILES CCCOC(=O)Cc1ccc(c(c1)OC)OCC(=O)N(CC)CC

InChI 1/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3

InChI_3D 1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3

AuxInfo 1/0/N:9,10,11,12,15,16,17,1,2,18,3,13,14,4,5,6,7,8,19,20,21,22,24,23/E:(2,3)(6,7)/rA:51nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s4s8;s7;s9;s10;s11;s15;s7s16s17;d7;d8;s6s12;s5s14;s8s18;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-3.4641,.995,0;2.5981,-.505,0;3.4692,2.9937,0;-6.0607,.4874,0;-4.3375,3.4925,0;.866,3.5104,0;1.7328,-.0038,0;-2.5995,1.4976,0;3.4677,1.9937,0;-5.1961,.9899,0;-4.3345,2.4925,0;3.4663,.9937,0;-4.3316,1.4925,0;-3.4611,-.005,0;2.5966,-1.505,0;0,3.0104,0;-1.735,2.0001,0;3.4648,-.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9692,2.993,0;2.9692,2.9945,0;3.4699,3.4937,0;-6.312,.9196,0;-5.8094,.0551,0;-6.493,.2361,0;-4.8375,3.491,0;-3.8375,3.4939,0;-4.339,3.9925,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;-2.8508,1.9299,0;-2.3483,1.0653,0;2.9677,1.9945,0;3.9677,1.993,0;-4.9449,.5577,0;-5.4474,1.4222,0;-3.8345,2.494,0;-4.8345,2.491,0;2.9663,.9945,0;3.9663,.993,0;

Duplicates DB13234

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13234.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13234.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13234.sdf

Formula	C₁₈H₂₇NO₅
MW	337.42
InChIKey	KEJXLQUPYHWCNM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	2.4381
PSA	65.07
MR	92.036
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.59949
PM7_Total_Energy_ev	-4238.07103
PM7_Electronic_Energy_ev	-31870.06158
PM7_Dipole_Debye	3.86415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.144
PM7_COSMO_Area_square_ang	392.6
PM7_COSMO_Volue_cubic_ang	427.72
PM7_Electron_Affinity_ev	0.144
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.973
PM7_Global_Hardness_ev	4.4865
PM7_Global_Softness_ev	0.22289089490694305
PM7_Chemical_Potential_ev	-4.6305
PM7_Electronigativity_ev	4.6305
PM7_Back_Donation_Energy_ev	-1.121625
PM7_Electrophilicity_ev	2.3895609327983953
OPENEYE_Name	propyl 2-[4-[2-(diethylamino)-2-oxo-ethoxy]-3-methoxy-phenyl]acetate
SMILES	c1cc(c(cc1CC(=O)OCCC)OC)OCC(=O)N(CC)CC
Canonical_SMILES	CCCOC(=O)Cc1ccc(c(c1)OC)OCC(=O)N(CC)CC
InChI	1/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3
InChI_3D	1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3
AuxInfo	1/0/N:9,10,11,12,15,16,17,1,2,18,3,13,14,4,5,6,7,8,19,20,21,22,24,23/E:(2,3)(6,7)/rA:51nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s4s8;s7;s9;s10;s11;s15;s7s16s17;d7;d8;s6s12;s5s14;s8s18;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-3.4641,.995,0;2.5981,-.505,0;3.4692,2.9937,0;-6.0607,.4874,0;-4.3375,3.4925,0;.866,3.5104,0;1.7328,-.0038,0;-2.5995,1.4976,0;3.4677,1.9937,0;-5.1961,.9899,0;-4.3345,2.4925,0;3.4663,.9937,0;-4.3316,1.4925,0;-3.4611,-.005,0;2.5966,-1.505,0;0,3.0104,0;-1.735,2.0001,0;3.4648,-.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9692,2.993,0;2.9692,2.9945,0;3.4699,3.4937,0;-6.312,.9196,0;-5.8094,.0551,0;-6.493,.2361,0;-4.8375,3.491,0;-3.8375,3.4939,0;-4.339,3.9925,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;-2.8508,1.9299,0;-2.3483,1.0653,0;2.9677,1.9945,0;3.9677,1.993,0;-4.9449,.5577,0;-5.4474,1.4222,0;-3.8345,2.494,0;-4.8345,2.491,0;2.9663,.9945,0;3.9663,.993,0;
Duplicates	DB13234
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13234.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13234.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13234.sdf