CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11324 (9115)

Formula C₁₇H₂₇NO₃

MW 293.41

InChIKey RGOVYLWUIBMPGK-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 4.1585

PSA 58.56

MR 86.1877

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.54432

PM7_Total_Energy_ev -3525.5185

PM7_Electronic_Energy_ev -24813.94431

PM7_Dipole_Debye 3.68393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 368.74

PM7_COSMO_Volue_cubic_ang 400.18

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 2.1798060769319894

OPENEYE_Name ~{N}-[(4-hydroxy-3-methoxy-phenyl)methyl]nonanamide

SMILES c1cc(c(cc1CNC(=O)CCCCCCCC)OC)O

Canonical_SMILES CCCCCCCCC(=O)NCc1ccc(c(c1)OC)O

InChI 1/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)

AuxInfo 1/1/N:8,9,12,14,16,17,15,13,11,1,2,3,10,4,5,6,7,18,20,19,21/F:m/rA:48nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7;s8;s11;s12;s13;s14;s15s16;s7s10;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4648,-.0063,0;3.4765,7.9937,0;.866,3.5104,0;1.7328,-.0038,0;3.4663,.9937,0;3.475,6.9937,0;3.4677,1.9937,0;3.4736,5.9937,0;3.4692,2.9937,0;3.4721,4.9937,0;3.4706,3.9937,0;2.5981,-.505,0;4.3301,-.5075,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9765,7.993,0;2.9765,7.9944,0;3.4772,8.4937,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;3.9663,.993,0;2.9663,.9945,0;2.975,6.9945,0;3.975,6.993,0;3.9677,1.993,0;2.9677,1.9945,0;2.9736,5.9945,0;3.9735,5.993,0;3.9692,2.993,0;2.9692,2.9945,0;2.9721,4.9945,0;3.9721,4.993,0;3.9706,3.993,0;2.9707,3.9945,0;2.5974,-1.005,0;-2.1673,1.7489,0;

Duplicates DB11324

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11324.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11324.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11324.sdf

Formula	C₁₇H₂₇NO₃
MW	293.41
InChIKey	RGOVYLWUIBMPGK-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	4.1585
PSA	58.56
MR	86.1877
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.54432
PM7_Total_Energy_ev	-3525.5185
PM7_Electronic_Energy_ev	-24813.94431
PM7_Dipole_Debye	3.68393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	368.74
PM7_COSMO_Volue_cubic_ang	400.18
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	2.1798060769319894
OPENEYE_Name	~{N}-[(4-hydroxy-3-methoxy-phenyl)methyl]nonanamide
SMILES	c1cc(c(cc1CNC(=O)CCCCCCCC)OC)O
Canonical_SMILES	CCCCCCCCC(=O)NCc1ccc(c(c1)OC)O
InChI	1/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)
AuxInfo	1/1/N:8,9,12,14,16,17,15,13,11,1,2,3,10,4,5,6,7,18,20,19,21/F:m/rA:48nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7;s8;s11;s12;s13;s14;s15s16;s7s10;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4648,-.0063,0;3.4765,7.9937,0;.866,3.5104,0;1.7328,-.0038,0;3.4663,.9937,0;3.475,6.9937,0;3.4677,1.9937,0;3.4736,5.9937,0;3.4692,2.9937,0;3.4721,4.9937,0;3.4706,3.9937,0;2.5981,-.505,0;4.3301,-.5075,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9765,7.993,0;2.9765,7.9944,0;3.4772,8.4937,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;3.9663,.993,0;2.9663,.9945,0;2.975,6.9945,0;3.975,6.993,0;3.9677,1.993,0;2.9677,1.9945,0;2.9736,5.9945,0;3.9735,5.993,0;3.9692,2.993,0;2.9692,2.9945,0;2.9721,4.9945,0;3.9721,4.993,0;3.9706,3.993,0;2.9707,3.9945,0;2.5974,-1.005,0;-2.1673,1.7489,0;
Duplicates	DB11324
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11324.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11324.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11324.sdf