CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09376 (8980)

Formula C₂₁H₃₅N₂O₃

MW 363.52

InChIKey UGJWZYARKOFRDB-YPAVDFPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 3.9453

PSA 59.28

MR 106.425

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.27988

PM7_Total_Energy_ev -4305.00737

PM7_Electronic_Energy_ev -36645.5066

PM7_Dipole_Debye 10.7838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.953

PM7_LUMO_Energy_ev -5.357

PM7_COSMO_Area_square_ang 422.85

PM7_COSMO_Volue_cubic_ang 507.5

PM7_Electron_Affinity_ev 5.357

PM7_Ionization_Energy_ev 12.953

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -9.155

PM7_Electronigativity_ev 9.155

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 11.033968536071617

OPENEYE_Name 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate

SMILES c1cc[n+](cc1)CC(=O)NCCOC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1

InChI 1/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1/fC21H35N2O3/h22H/q+1

InChI_3D 1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1

AuxInfo 1/5/N:8,11,13,15,17,19,18,16,14,1,12,2,3,10,20,4,5,21,9,6,7,23,22,24,25,26/E:(12,13)(16,17)/F:m/E:m/CRV:23+1,24-1/rA:61nCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17s18;;s20;d4s5s9;s6s20;d6;d7;s7s21;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-4.3301,3.5104,0;-13.8564,-1.9896,0;0,3.0104,0;-5.1962,3.0104,0;-12.9904,-1.4896,0;-6.0622,2.5104,0;-12.1244,-.9896,0;-6.9282,2.0104,0;-11.2583,-.4896,0;-7.7942,1.5104,0;-10.3923,.0104,0;-8.6603,1.0104,0;-9.5263,.5104,0;-1.7321,4.0104,0;-2.5981,3.5104,0;0,2.0104,0;-.866,4.5104,0;.866,4.5104,0;-4.3301,4.5104,0;-3.4641,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-14.1064,-1.5566,0;-13.6064,-2.4226,0;-14.2894,-2.2396,0;.5,3.0104,0;-.5,3.0104,0;-5.4462,3.4434,0;-4.9462,2.5774,0;-12.7404,-1.9226,0;-13.2404,-1.0566,0;-6.3122,2.9434,0;-5.8122,2.0774,0;-11.8744,-1.4226,0;-12.3744,-.5566,0;-7.1782,2.4434,0;-6.6782,1.5774,0;-11.0083,-.9226,0;-11.5083,-.0566,0;-8.0442,1.9434,0;-7.5442,1.0774,0;-10.1423,-.4226,0;-10.6423,.4434,0;-8.9103,1.4434,0;-8.4103,.5774,0;-9.2763,.0774,0;-9.7763,.9434,0;-1.4821,3.5774,0;-1.9821,4.4434,0;-2.8481,3.9434,0;-2.3481,3.0774,0;-.866,5.0104,0;

Duplicates DB09376

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09376.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09376.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09376.sdf

Formula	C₂₁H₃₅N₂O₃
MW	363.52
InChIKey	UGJWZYARKOFRDB-YPAVDFPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	3.9453
PSA	59.28
MR	106.425
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.27988
PM7_Total_Energy_ev	-4305.00737
PM7_Electronic_Energy_ev	-36645.5066
PM7_Dipole_Debye	10.7838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.953
PM7_LUMO_Energy_ev	-5.357
PM7_COSMO_Area_square_ang	422.85
PM7_COSMO_Volue_cubic_ang	507.5
PM7_Electron_Affinity_ev	5.357
PM7_Ionization_Energy_ev	12.953
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-9.155
PM7_Electronigativity_ev	9.155
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	11.033968536071617
OPENEYE_Name	2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate
SMILES	c1cc[n+](cc1)CC(=O)NCCOC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1
InChI	1/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1/fC21H35N2O3/h22H/q+1
InChI_3D	1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1
AuxInfo	1/5/N:8,11,13,15,17,19,18,16,14,1,12,2,3,10,20,4,5,21,9,6,7,23,22,24,25,26/E:(12,13)(16,17)/F:m/E:m/CRV:23+1,24-1/rA:61nCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17s18;;s20;d4s5s9;s6s20;d6;d7;s7s21;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-4.3301,3.5104,0;-13.8564,-1.9896,0;0,3.0104,0;-5.1962,3.0104,0;-12.9904,-1.4896,0;-6.0622,2.5104,0;-12.1244,-.9896,0;-6.9282,2.0104,0;-11.2583,-.4896,0;-7.7942,1.5104,0;-10.3923,.0104,0;-8.6603,1.0104,0;-9.5263,.5104,0;-1.7321,4.0104,0;-2.5981,3.5104,0;0,2.0104,0;-.866,4.5104,0;.866,4.5104,0;-4.3301,4.5104,0;-3.4641,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-14.1064,-1.5566,0;-13.6064,-2.4226,0;-14.2894,-2.2396,0;.5,3.0104,0;-.5,3.0104,0;-5.4462,3.4434,0;-4.9462,2.5774,0;-12.7404,-1.9226,0;-13.2404,-1.0566,0;-6.3122,2.9434,0;-5.8122,2.0774,0;-11.8744,-1.4226,0;-12.3744,-.5566,0;-7.1782,2.4434,0;-6.6782,1.5774,0;-11.0083,-.9226,0;-11.5083,-.0566,0;-8.0442,1.9434,0;-7.5442,1.0774,0;-10.1423,-.4226,0;-10.6423,.4434,0;-8.9103,1.4434,0;-8.4103,.5774,0;-9.2763,.0774,0;-9.7763,.9434,0;-1.4821,3.5774,0;-1.9821,4.4434,0;-2.8481,3.9434,0;-2.3481,3.0774,0;-.866,5.0104,0;
Duplicates	DB09376
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09376.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09376.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09376.sdf