CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08226_t1 (7795)

Formula C₂₃H₃₀NO₆

MW 416.49

InChIKey LDXOVHBQYBDKRB-FMIKIQIWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.1609

PSA 106.17

MR 118.678

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.36723

PM7_Total_Energy_ev -5189.70697

PM7_Electronic_Energy_ev -39595.99456

PM7_Dipole_Debye 11.15524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.093

PM7_LUMO_Energy_ev 0.75

PM7_COSMO_Area_square_ang 486.32

PM7_COSMO_Volue_cubic_ang 526.78

PM7_Electron_Affinity_ev -0.75

PM7_Ionization_Energy_ev 5.093

PM7_Energy_Gap_ev 5.843

PM7_Global_Hardness_ev 2.9215

PM7_Global_Softness_ev 0.3422899195618689

PM7_Chemical_Potential_ev -2.1715

PM7_Electronigativity_ev 2.1715

PM7_Back_Donation_Energy_ev -0.730375

PM7_Electrophilicity_ev 0.8070190398767756

OPENEYE_Name 3-[(2~{E},4~{E})-2,5-dimethylnona-2,4-dienoyl]-6-[(5~{E})-5-methoxycarbonyliminopentyl]-2-oxo-pyran-4-olate

SMILES c1c(c(c(=O)oc1CCCCC=NC(=O)OC)C(=O)C(=CC=C(C)CCCC)C)[O-]

Canonical_SMILES CCCC/C(=C/C=C(/C(=O)c1c(O)cc(oc1=O)CCCC/C=N/C(=O)OC)C)/C

InChI 1/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h12-15,25H,5-11H2,1-4H3/p-1/fC23H30NO6/h25h/q-1

InChI_3D 1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h12-15,25H,5-11H2,1-4H3/b16-12+,17-13+,24-14+

AuxInfo 1/1/N:16,15,14,17,21,23,19,22,8,20,18,7,6,9,1,12,11,4,3,2,10,5,13,24,29,26,25,27,30,28/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s6;;s8;s2;w6s10;w7;;s11;s12;;;s4;s8;s12;s16;s18s19;s20s21;w9s13;d5;d10;d13;s4s5;s3;s13s17;s1;s6;s7;s8;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;4.1138,-.3822,0;4.1124,-1.3822,0;-4.3375,3.4925,0;-5.205,3.9899,0;2.3818,-.3797,0;3.2485,.119,0;4.9777,-1.8835,0;-6.937,3.9848,0;3.25,1.119,0;5.8444,-1.3847,0;4.9719,-5.8835,0;-7.8075,5.4822,0;-1.735,2.0001,0;-3.47,2.995,0;4.9762,-2.8835,0;4.9733,-4.8835,0;-2.6025,2.4976,0;4.9748,-3.8835,0;-6.0695,3.4874,0;1.735,2.0001,0;2.3803,-1.3797,0;-7.8016,3.4823,0;0,2.0104,0;0,-1,0;-6.94,4.9848,0;-1.3001,.2469,0;4.5472,-.1328,0;3.679,-1.6316,0;-4.0888,3.9262,0;-4.5862,3.0587,0;-5.2065,4.4899,0;2.75,1.1198,0;3.75,1.1183,0;3.2507,1.619,0;5.595,-.9513,0;6.0938,-1.8181,0;6.2778,-1.1353,0;5.4719,-5.8842,0;4.4719,-5.8827,0;4.9711,-6.3835,0;-7.5588,5.916,0;-8.0562,5.0485,0;-8.2412,5.731,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.2213,3.4288,0;-3.7187,2.5613,0;5.4762,-2.8842,0;4.4762,-2.8827,0;4.4733,-4.8827,0;5.4733,-4.8842,0;-2.8512,2.0638,0;-2.3538,2.9313,0;5.4748,-3.8842,0;4.4748,-3.8827,0;

Duplicates DB08226_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08226_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08226_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08226_t1.sdf

Formula	C₂₃H₃₀NO₆
MW	416.49
InChIKey	LDXOVHBQYBDKRB-FMIKIQIWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.1609
PSA	106.17
MR	118.678
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.36723
PM7_Total_Energy_ev	-5189.70697
PM7_Electronic_Energy_ev	-39595.99456
PM7_Dipole_Debye	11.15524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.093
PM7_LUMO_Energy_ev	0.75
PM7_COSMO_Area_square_ang	486.32
PM7_COSMO_Volue_cubic_ang	526.78
PM7_Electron_Affinity_ev	-0.75
PM7_Ionization_Energy_ev	5.093
PM7_Energy_Gap_ev	5.843
PM7_Global_Hardness_ev	2.9215
PM7_Global_Softness_ev	0.3422899195618689
PM7_Chemical_Potential_ev	-2.1715
PM7_Electronigativity_ev	2.1715
PM7_Back_Donation_Energy_ev	-0.730375
PM7_Electrophilicity_ev	0.8070190398767756
OPENEYE_Name	3-[(2~{E},4~{E})-2,5-dimethylnona-2,4-dienoyl]-6-[(5~{E})-5-methoxycarbonyliminopentyl]-2-oxo-pyran-4-olate
SMILES	c1c(c(c(=O)oc1CCCCC=NC(=O)OC)C(=O)C(=CC=C(C)CCCC)C)[O-]
Canonical_SMILES	CCCC/C(=C/C=C(/C(=O)c1c(O)cc(oc1=O)CCCC/C=N/C(=O)OC)C)/C
InChI	1/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h12-15,25H,5-11H2,1-4H3/p-1/fC23H30NO6/h25h/q-1
InChI_3D	1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h12-15,25H,5-11H2,1-4H3/b16-12+,17-13+,24-14+
AuxInfo	1/1/N:16,15,14,17,21,23,19,22,8,20,18,7,6,9,1,12,11,4,3,2,10,5,13,24,29,26,25,27,30,28/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s6;;s8;s2;w6s10;w7;;s11;s12;;;s4;s8;s12;s16;s18s19;s20s21;w9s13;d5;d10;d13;s4s5;s3;s13s17;s1;s6;s7;s8;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;4.1138,-.3822,0;4.1124,-1.3822,0;-4.3375,3.4925,0;-5.205,3.9899,0;2.3818,-.3797,0;3.2485,.119,0;4.9777,-1.8835,0;-6.937,3.9848,0;3.25,1.119,0;5.8444,-1.3847,0;4.9719,-5.8835,0;-7.8075,5.4822,0;-1.735,2.0001,0;-3.47,2.995,0;4.9762,-2.8835,0;4.9733,-4.8835,0;-2.6025,2.4976,0;4.9748,-3.8835,0;-6.0695,3.4874,0;1.735,2.0001,0;2.3803,-1.3797,0;-7.8016,3.4823,0;0,2.0104,0;0,-1,0;-6.94,4.9848,0;-1.3001,.2469,0;4.5472,-.1328,0;3.679,-1.6316,0;-4.0888,3.9262,0;-4.5862,3.0587,0;-5.2065,4.4899,0;2.75,1.1198,0;3.75,1.1183,0;3.2507,1.619,0;5.595,-.9513,0;6.0938,-1.8181,0;6.2778,-1.1353,0;5.4719,-5.8842,0;4.4719,-5.8827,0;4.9711,-6.3835,0;-7.5588,5.916,0;-8.0562,5.0485,0;-8.2412,5.731,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.2213,3.4288,0;-3.7187,2.5613,0;5.4762,-2.8842,0;4.4762,-2.8827,0;4.4733,-4.8827,0;5.4733,-4.8842,0;-2.8512,2.0638,0;-2.3538,2.9313,0;5.4748,-3.8842,0;4.4748,-3.8827,0;
Duplicates	DB08226_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08226_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08226_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08226_t1.sdf