CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03064 (3340)

Formula C₁₄H₂₃NO₃

MW 253.34

InChIKey LXIDJQZEXUQBGG-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.3145

PSA 66.4

MR 75.5125

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.67475

PM7_Total_Energy_ev -3102.81283

PM7_Electronic_Energy_ev -19690.51822

PM7_Dipole_Debye 0.80626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.259

PM7_LUMO_Energy_ev -1.593

PM7_COSMO_Area_square_ang 323.08

PM7_COSMO_Volue_cubic_ang 335.56

PM7_Electron_Affinity_ev 1.593

PM7_Ionization_Energy_ev 10.259

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -5.926

PM7_Electronigativity_ev 5.926

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 4.052328179090699

OPENEYE_Name 3-decyl-4-hydroxy-pyrrole-2,5-dione

SMILES C1(=C(C(=O)NC1=O)O)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCC1=C(O)C(=O)NC1=O

InChI 1/C14H23NO3/c1-2-3-4-5-6-7-8-9-10-11-12(16)14(18)15-13(11)17/h2-10H2,1H3,(H2,15,16,17,18)/f/h15-16H

InChI_3D 1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-10-11-12(16)14(18)15-13(11)17/h2-10H2,1H3,(H2,15,16,17,18)

AuxInfo 1/1/N:5,7,9,11,13,14,12,10,8,6,1,2,3,4,15,18,16,17/F:m/rA:41nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s1;s5;s6;s7;s8;s9;s10;s11;s12s13;s3s4;d3;d4;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.6437,3.0943,0;-.5888,-.8082,0;-6.8354,2.5054,0;-1.1777,-1.6165,0;-6.0272,1.9166,0;-1.9859,-1.0276,0;-5.2189,1.3277,0;-2.7942,-.4388,0;-4.4107,.7389,0;-3.6024,.15,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.5883,-.8097,0;-7.9381,2.6902,0;-7.3492,3.4984,0;-8.0478,3.3887,0;-.1847,-1.1027,0;-.993,-.5138,0;-6.541,2.9096,0;-7.1298,2.1013,0;-1.4721,-2.0206,0;-.7736,-1.9109,0;-5.7327,2.3207,0;-6.3216,1.5125,0;-2.2804,-1.4318,0;-1.6915,-.6235,0;-4.9245,1.7319,0;-5.5133,.9236,0;-3.0886,-.8429,0;-2.4998,-.0347,0;-4.1162,1.143,0;-4.7051,.3348,0;-3.8969,-.2541,0;-3.308,.5542,0;.5,2.0426,0;2.0856,-.7581,0;

Duplicates DB03064

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03064.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03064.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03064.sdf

Formula	C₁₄H₂₃NO₃
MW	253.34
InChIKey	LXIDJQZEXUQBGG-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.3145
PSA	66.4
MR	75.5125
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.67475
PM7_Total_Energy_ev	-3102.81283
PM7_Electronic_Energy_ev	-19690.51822
PM7_Dipole_Debye	0.80626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.259
PM7_LUMO_Energy_ev	-1.593
PM7_COSMO_Area_square_ang	323.08
PM7_COSMO_Volue_cubic_ang	335.56
PM7_Electron_Affinity_ev	1.593
PM7_Ionization_Energy_ev	10.259
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-5.926
PM7_Electronigativity_ev	5.926
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	4.052328179090699
OPENEYE_Name	3-decyl-4-hydroxy-pyrrole-2,5-dione
SMILES	C1(=C(C(=O)NC1=O)O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCC1=C(O)C(=O)NC1=O
InChI	1/C14H23NO3/c1-2-3-4-5-6-7-8-9-10-11-12(16)14(18)15-13(11)17/h2-10H2,1H3,(H2,15,16,17,18)/f/h15-16H
InChI_3D	1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-10-11-12(16)14(18)15-13(11)17/h2-10H2,1H3,(H2,15,16,17,18)
AuxInfo	1/1/N:5,7,9,11,13,14,12,10,8,6,1,2,3,4,15,18,16,17/F:m/rA:41nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s1;s5;s6;s7;s8;s9;s10;s11;s12s13;s3s4;d3;d4;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.6437,3.0943,0;-.5888,-.8082,0;-6.8354,2.5054,0;-1.1777,-1.6165,0;-6.0272,1.9166,0;-1.9859,-1.0276,0;-5.2189,1.3277,0;-2.7942,-.4388,0;-4.4107,.7389,0;-3.6024,.15,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.5883,-.8097,0;-7.9381,2.6902,0;-7.3492,3.4984,0;-8.0478,3.3887,0;-.1847,-1.1027,0;-.993,-.5138,0;-6.541,2.9096,0;-7.1298,2.1013,0;-1.4721,-2.0206,0;-.7736,-1.9109,0;-5.7327,2.3207,0;-6.3216,1.5125,0;-2.2804,-1.4318,0;-1.6915,-.6235,0;-4.9245,1.7319,0;-5.5133,.9236,0;-3.0886,-.8429,0;-2.4998,-.0347,0;-4.1162,1.143,0;-4.7051,.3348,0;-3.8969,-.2541,0;-3.308,.5542,0;.5,2.0426,0;2.0856,-.7581,0;
Duplicates	DB03064
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03064.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03064.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03064.sdf