CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15026_t1 (12184)

Formula C₁₈H₃₂NO₄

MW 326.46

InChIKey WRADPCFZZWXOTI-JMHMRIRMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.78

logP 6.2361

PSA 83.12

MR 98.0428

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.21837

PM7_Total_Energy_ev -4010.81095

PM7_Electronic_Energy_ev -31798.49514

PM7_Dipole_Debye 19.65056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.523

PM7_LUMO_Energy_ev 0.842

PM7_COSMO_Area_square_ang 377.62

PM7_COSMO_Volue_cubic_ang 463.34

PM7_Electron_Affinity_ev -0.842

PM7_Ionization_Energy_ev 4.523

PM7_Energy_Gap_ev 5.365

PM7_Global_Hardness_ev 2.6825

PM7_Global_Softness_ev 0.3727865796831314

PM7_Chemical_Potential_ev -1.8405

PM7_Electronigativity_ev 1.8405

PM7_Back_Donation_Energy_ev -0.670625

PM7_Electrophilicity_ev 0.6313961323392357

OPENEYE_Name (~{E})-10-nitrooctadec-9-enoate

SMILES C(=C(CCCCCCCC)N(=O)=O)CCCCCCCC(=O)[O-]

Canonical_SMILES CCCCCCCC/C(=CCCCCCCCC(=O)O)/N(=O)=O

InChI 1/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/p-1/fC18H32NO4/q-1

InChI_3D 1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+

AuxInfo 1/1/N:4,8,12,16,18,13,17,14,9,15,10,5,11,6,1,7,2,3,19,21,23,20,22/E:(20,21)(22,23)/F:m/E:m/CRV:19.5/rA:55nCCCCCCCCCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2;d19;d3;d19;s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;0,-1.7321,0;-.5,-2.5981,0;-3.5,7.7942,0;1,-1.7321,0;-5,6.9282,0;.5,0,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;

Duplicates DB15026_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15026_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15026_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15026_t1.sdf

Formula	C₁₈H₃₂NO₄
MW	326.46
InChIKey	WRADPCFZZWXOTI-JMHMRIRMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.78
logP	6.2361
PSA	83.12
MR	98.0428
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.21837
PM7_Total_Energy_ev	-4010.81095
PM7_Electronic_Energy_ev	-31798.49514
PM7_Dipole_Debye	19.65056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.523
PM7_LUMO_Energy_ev	0.842
PM7_COSMO_Area_square_ang	377.62
PM7_COSMO_Volue_cubic_ang	463.34
PM7_Electron_Affinity_ev	-0.842
PM7_Ionization_Energy_ev	4.523
PM7_Energy_Gap_ev	5.365
PM7_Global_Hardness_ev	2.6825
PM7_Global_Softness_ev	0.3727865796831314
PM7_Chemical_Potential_ev	-1.8405
PM7_Electronigativity_ev	1.8405
PM7_Back_Donation_Energy_ev	-0.670625
PM7_Electrophilicity_ev	0.6313961323392357
OPENEYE_Name	(~{E})-10-nitrooctadec-9-enoate
SMILES	C(=C(CCCCCCCC)N(=O)=O)CCCCCCCC(=O)[O-]
Canonical_SMILES	CCCCCCCC/C(=CCCCCCCCC(=O)O)/N(=O)=O
InChI	1/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/p-1/fC18H32NO4/q-1
InChI_3D	1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
AuxInfo	1/1/N:4,8,12,16,18,13,17,14,9,15,10,5,11,6,1,7,2,3,19,21,23,20,22/E:(20,21)(22,23)/F:m/E:m/CRV:19.5/rA:55nCCCCCCCCCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2;d19;d3;d19;s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;0,-1.7321,0;-.5,-2.5981,0;-3.5,7.7942,0;1,-1.7321,0;-5,6.9282,0;.5,0,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;
Duplicates	DB15026_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15026_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15026_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15026_t1.sdf