CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108394_t0 (8972)

Formula C₂₃H₃₈O₅

MW 394.55

InChIKey JVPNMUXJVIRQSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 19

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 5.3228

PSA 83.83

MR 113.832

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.74447

PM7_Total_Energy_ev -4814.90708

PM7_Electronic_Energy_ev -42581.676

PM7_Dipole_Debye 4.72159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 430.08

PM7_COSMO_Volue_cubic_ang 550.16

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 8.738

PM7_Global_Hardness_ev 4.369

PM7_Global_Softness_ev 0.22888532845044632

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.09225

PM7_Electrophilicity_ev 2.941737239642939

OPENEYE_Name (2~{R})-5-hydroxy-2-(hydroxymethyl)-4-[(~{E})-octadec-9-enoyl]furan-3-one

SMILES C1(=C(OC(C1=O)CO)O)C(=O)CCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=C/CCCCCCCC(=O)C1=C(O)O[C@@H](C1=O)CO

InChI 1/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)21-22(26)20(18-24)28-23(21)27/h9-10,20,24,27H,2-8,11-18H2,1H3

InChI_3D 1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)21-22(26)20(18-24)28-23(21)27/h9-10,20,24,27H,2-8,11-18H2,1H3/b10-9+/t20-/m1/s1

AuxInfo 1/0/N:8,13,17,21,23,19,15,10,5,4,9,14,18,22,20,16,11,12,6,7,1,3,2,28,25,24,27,26/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s1;s3;;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18s20;s19s21;d3;d6;s2s7;s2;s12;s4;s5;s7;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;s22;s22;s23;s23;s27;s28;/rC:;-.3065,.9518,0;1.0015,0,0;2.6555,-8.1209,0;3.6498,-8.2267,0;-.5888,-.8082,0;1.3133,.9518,0;6.8941,-15.5393,0;2.2499,-7.2068,0;4.0554,-9.1408,0;-.1833,-1.7223,0;2.1899,2.4664,0;6.4886,-14.6253,0;1.8444,-6.2927,0;4.4609,-10.0549,0;.2222,-2.6364,0;6.0831,-13.7112,0;1.4388,-5.3786,0;4.8664,-10.9689,0;.6278,-3.5505,0;5.6775,-12.7971,0;1.0333,-4.4646,0;5.272,-11.883,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;2.6908,3.3319,0;2.361,-8.525,0;3.9443,-7.8226,0;1.7697,.7476,0;6.4371,-15.7421,0;7.3512,-15.3366,0;7.0969,-15.9964,0;2.707,-7.004,0;1.7929,-7.4096,0;3.5983,-9.3436,0;4.5124,-8.938,0;.2737,-1.5196,0;-.6403,-1.9251,0;1.7572,2.7169,0;2.6227,2.216,0;6.9456,-14.4225,0;6.0316,-14.828,0;2.3014,-6.0899,0;1.3873,-6.4955,0;4.0039,-10.2576,0;4.9179,-9.8521,0;.6793,-2.4336,0;-.2348,-2.8392,0;6.5401,-13.5084,0;5.626,-13.9139,0;1.8959,-5.1759,0;.9818,-5.5814,0;4.4094,-11.1717,0;5.3235,-10.7662,0;.1707,-3.7532,0;1.0848,-3.3477,0;6.1346,-12.5943,0;5.2205,-12.9999,0;1.4903,-4.2618,0;.5763,-4.6673,0;4.8149,-12.0858,0;5.729,-11.6803,0;-1.6291,.9257,0;2.4413,3.7652,0;

Duplicates CHEMBL108394_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108394_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108394_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108394_t0.sdf

Formula	C₂₃H₃₈O₅
MW	394.55
InChIKey	JVPNMUXJVIRQSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	19
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	5.3228
PSA	83.83
MR	113.832
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.74447
PM7_Total_Energy_ev	-4814.90708
PM7_Electronic_Energy_ev	-42581.676
PM7_Dipole_Debye	4.72159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	430.08
PM7_COSMO_Volue_cubic_ang	550.16
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	8.738
PM7_Global_Hardness_ev	4.369
PM7_Global_Softness_ev	0.22888532845044632
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.09225
PM7_Electrophilicity_ev	2.941737239642939
OPENEYE_Name	(2~{R})-5-hydroxy-2-(hydroxymethyl)-4-[(~{E})-octadec-9-enoyl]furan-3-one
SMILES	C1(=C(OC(C1=O)CO)O)C(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=C/CCCCCCCC(=O)C1=C(O)O[C@@H](C1=O)CO
InChI	1/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)21-22(26)20(18-24)28-23(21)27/h9-10,20,24,27H,2-8,11-18H2,1H3
InChI_3D	1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)21-22(26)20(18-24)28-23(21)27/h9-10,20,24,27H,2-8,11-18H2,1H3/b10-9+/t20-/m1/s1
AuxInfo	1/0/N:8,13,17,21,23,19,15,10,5,4,9,14,18,22,20,16,11,12,6,7,1,3,2,28,25,24,27,26/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s1;s3;;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18s20;s19s21;d3;d6;s2s7;s2;s12;s4;s5;s7;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;s22;s22;s23;s23;s27;s28;/rC:;-.3065,.9518,0;1.0015,0,0;2.6555,-8.1209,0;3.6498,-8.2267,0;-.5888,-.8082,0;1.3133,.9518,0;6.8941,-15.5393,0;2.2499,-7.2068,0;4.0554,-9.1408,0;-.1833,-1.7223,0;2.1899,2.4664,0;6.4886,-14.6253,0;1.8444,-6.2927,0;4.4609,-10.0549,0;.2222,-2.6364,0;6.0831,-13.7112,0;1.4388,-5.3786,0;4.8664,-10.9689,0;.6278,-3.5505,0;5.6775,-12.7971,0;1.0333,-4.4646,0;5.272,-11.883,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;2.6908,3.3319,0;2.361,-8.525,0;3.9443,-7.8226,0;1.7697,.7476,0;6.4371,-15.7421,0;7.3512,-15.3366,0;7.0969,-15.9964,0;2.707,-7.004,0;1.7929,-7.4096,0;3.5983,-9.3436,0;4.5124,-8.938,0;.2737,-1.5196,0;-.6403,-1.9251,0;1.7572,2.7169,0;2.6227,2.216,0;6.9456,-14.4225,0;6.0316,-14.828,0;2.3014,-6.0899,0;1.3873,-6.4955,0;4.0039,-10.2576,0;4.9179,-9.8521,0;.6793,-2.4336,0;-.2348,-2.8392,0;6.5401,-13.5084,0;5.626,-13.9139,0;1.8959,-5.1759,0;.9818,-5.5814,0;4.4094,-11.1717,0;5.3235,-10.7662,0;.1707,-3.7532,0;1.0848,-3.3477,0;6.1346,-12.5943,0;5.2205,-12.9999,0;1.4903,-4.2618,0;.5763,-4.6673,0;4.8149,-12.0858,0;5.729,-11.6803,0;-1.6291,.9257,0;2.4413,3.7652,0;
Duplicates	CHEMBL108394_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108394_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108394_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108394_t0.sdf