CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02506_p7 (2784)

Formula C₂₀H₃₃NO₃

MW 335.49

InChIKey SWTFXINHZPXNOX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.0178

PSA 74.17

MR 100.721

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.5916

PM7_Total_Energy_ev -3974.23343

PM7_Electronic_Energy_ev -35697.6337

PM7_Dipole_Debye 11.38088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 345.95

PM7_COSMO_Volue_cubic_ang 465.9

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -4.4875

PM7_Electronigativity_ev 4.4875

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 2.291234070997838

OPENEYE_Name (2~{S},3~{S},6~{R},8~{S},9~{S})-3-azaniumyl-9-methoxy-2,6,8-trimethyl-10-phenyl-decanoate

SMILES c1ccc(cc1)CC(C(C)CC(C)CCC(C(C(=O)[O-])C)[NH3+])OC

Canonical_SMILES CO[C@H]([C@H](C[C@@H](CC[C@@H]([C@@H](C(=O)O)C)[NH3+])C)C)Cc1ccccc1

InChI 1/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/f/h21H

InChI_3D 1S/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/p+1/t14-,15+,16+,18+,19+/m1/s1

AuxInfo 1/1/N:9,10,8,11,1,2,3,4,5,13,14,15,12,17,18,16,6,19,20,7,21,22,23,24/E:(6,7)(8,9)(22,23)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;;s13;;s7s8;s9s13s15;s10s15;s14s16;s12s18;s19;d7;s7;s11s20;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,12.0104,0;1,11.0104,0;-1,7.0104,0;-1,5.0104,0;-2,4.0104,0;0,3.0104,0;0,8.0104,0;0,9.0104,0;0,6.0104,0;0,11.0104,0;0,7.0104,0;0,5.0104,0;0,10.0104,0;0,4.0104,0;-1,10.0104,0;-.866,12.5104,0;.866,12.5104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,10.5104,0;1,11.5104,0;1.5,11.0104,0;-1,6.5104,0;-1,7.5104,0;-1.5,7.0104,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;-2,3.5104,0;-2,4.5104,0;-2.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,11.0104,0;.5,7.0104,0;.5,5.0104,0;.5,10.0104,0;.5,4.0104,0;-1,9.5104,0;-1,10.5104,0;-1.5,10.0104,0;

Duplicates DB02506_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02506_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02506_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02506_p7.sdf

Formula	C₂₀H₃₃NO₃
MW	335.49
InChIKey	SWTFXINHZPXNOX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.0178
PSA	74.17
MR	100.721
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.5916
PM7_Total_Energy_ev	-3974.23343
PM7_Electronic_Energy_ev	-35697.6337
PM7_Dipole_Debye	11.38088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	345.95
PM7_COSMO_Volue_cubic_ang	465.9
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-4.4875
PM7_Electronigativity_ev	4.4875
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	2.291234070997838
OPENEYE_Name	(2~{S},3~{S},6~{R},8~{S},9~{S})-3-azaniumyl-9-methoxy-2,6,8-trimethyl-10-phenyl-decanoate
SMILES	c1ccc(cc1)CC(C(C)CC(C)CCC(C(C(=O)[O-])C)[NH3+])OC
Canonical_SMILES	CO[C@H]([C@H](C[C@@H](CC[C@@H]([C@@H](C(=O)O)C)[NH3+])C)C)Cc1ccccc1
InChI	1/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/f/h21H
InChI_3D	1S/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/p+1/t14-,15+,16+,18+,19+/m1/s1
AuxInfo	1/1/N:9,10,8,11,1,2,3,4,5,13,14,15,12,17,18,16,6,19,20,7,21,22,23,24/E:(6,7)(8,9)(22,23)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;;s13;;s7s8;s9s13s15;s10s15;s14s16;s12s18;s19;d7;s7;s11s20;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,12.0104,0;1,11.0104,0;-1,7.0104,0;-1,5.0104,0;-2,4.0104,0;0,3.0104,0;0,8.0104,0;0,9.0104,0;0,6.0104,0;0,11.0104,0;0,7.0104,0;0,5.0104,0;0,10.0104,0;0,4.0104,0;-1,10.0104,0;-.866,12.5104,0;.866,12.5104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,10.5104,0;1,11.5104,0;1.5,11.0104,0;-1,6.5104,0;-1,7.5104,0;-1.5,7.0104,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;-2,3.5104,0;-2,4.5104,0;-2.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,11.0104,0;.5,7.0104,0;.5,5.0104,0;.5,10.0104,0;.5,4.0104,0;-1,9.5104,0;-1,10.5104,0;-1.5,10.0104,0;
Duplicates	DB02506_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02506_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02506_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02506_p7.sdf