CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02304 (2573)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey PRFXRIUZNKLRHM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 4.3445

PSA 74.6

MR 97.8516

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.60889

PM7_Total_Energy_ev -4043.22445

PM7_Electronic_Energy_ev -32636.72871

PM7_Dipole_Debye 4.51845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 374.9

PM7_COSMO_Volue_cubic_ang 464.39

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 2.9967716417910446

OPENEYE_Name (~{Z})-7-[2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopenten-1-yl]hept-5-enoic acid

SMILES C1(=C(CCC1=O)C=CC(CCCCC)O)CC=CCCCC(=O)O

Canonical_SMILES CCCCC[C@@H](/C=C/C1=C(C/C=CCCCC(=O)O)C(=O)CC1)O

InChI 1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1

AuxInfo 1/1/N:11,15,17,7,13,18,6,16,19,12,14,4,9,5,10,2,20,1,3,8,24,21,22,23/E:(23,24)/F:11,15,17,7,13,18,6,16,19,12,14,4,9,5,10,2,20,1,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;;s2;s3s9;;s1s6;s7;s8;s11;s13s14;s15;s17;s18;s5s19;d3;d8;s8;s20;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:;1.0014,0,0;-.3065,.9519,0;1.5883,-.8097,0;2.5829,-.7063,0;-1.1777,-1.6165,0;-2.1721,-1.5106,0;-4.5275,-4.7436,0;1.3131,.9519,0;.5007,1.5426,0;6.1041,-5.5644,0;-.5889,-.8082,0;-2.761,-2.3189,0;-3.9387,-3.9353,0;5.5172,-4.7547,0;-3.3498,-3.1271,0;4.9303,-3.9451,0;4.3435,-3.1354,0;3.7566,-2.3257,0;3.1698,-1.516,0;-1.2577,1.2606,0;-5.5219,-4.6377,0;-4.122,-5.6577,0;3.9794,-.9291,0;1.3844,-1.2662,0;2.7868,-.2498,0;-.975,-2.0735,0;-2.3749,-1.0536,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;5.6992,-5.8579,0;6.5089,-5.271,0;6.3975,-5.9693,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;-4.3428,-3.6409,0;-3.5346,-4.2298,0;5.922,-4.4613,0;5.1124,-5.0482,0;-2.9457,-3.4215,0;-3.7539,-2.8327,0;5.3352,-3.6516,0;4.5255,-4.2385,0;4.7483,-2.8419,0;3.9386,-3.4288,0;4.1615,-2.0322,0;3.3518,-2.6191,0;2.7649,-1.8094,0;-4.4164,-6.0618,0;3.9278,-.4318,0;

Duplicates DB02304

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02304.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02304.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02304.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	PRFXRIUZNKLRHM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	4.3445
PSA	74.6
MR	97.8516
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.60889
PM7_Total_Energy_ev	-4043.22445
PM7_Electronic_Energy_ev	-32636.72871
PM7_Dipole_Debye	4.51845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	374.9
PM7_COSMO_Volue_cubic_ang	464.39
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	2.9967716417910446
OPENEYE_Name	(~{Z})-7-[2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopenten-1-yl]hept-5-enoic acid
SMILES	C1(=C(CCC1=O)C=CC(CCCCC)O)CC=CCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C1=C(C/C=CCCCC(=O)O)C(=O)CC1)O
InChI	1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1
AuxInfo	1/1/N:11,15,17,7,13,18,6,16,19,12,14,4,9,5,10,2,20,1,3,8,24,21,22,23/E:(23,24)/F:11,15,17,7,13,18,6,16,19,12,14,4,9,5,10,2,20,1,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;;s2;s3s9;;s1s6;s7;s8;s11;s13s14;s15;s17;s18;s5s19;d3;d8;s8;s20;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:;1.0014,0,0;-.3065,.9519,0;1.5883,-.8097,0;2.5829,-.7063,0;-1.1777,-1.6165,0;-2.1721,-1.5106,0;-4.5275,-4.7436,0;1.3131,.9519,0;.5007,1.5426,0;6.1041,-5.5644,0;-.5889,-.8082,0;-2.761,-2.3189,0;-3.9387,-3.9353,0;5.5172,-4.7547,0;-3.3498,-3.1271,0;4.9303,-3.9451,0;4.3435,-3.1354,0;3.7566,-2.3257,0;3.1698,-1.516,0;-1.2577,1.2606,0;-5.5219,-4.6377,0;-4.122,-5.6577,0;3.9794,-.9291,0;1.3844,-1.2662,0;2.7868,-.2498,0;-.975,-2.0735,0;-2.3749,-1.0536,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;5.6992,-5.8579,0;6.5089,-5.271,0;6.3975,-5.9693,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;-4.3428,-3.6409,0;-3.5346,-4.2298,0;5.922,-4.4613,0;5.1124,-5.0482,0;-2.9457,-3.4215,0;-3.7539,-2.8327,0;5.3352,-3.6516,0;4.5255,-4.2385,0;4.7483,-2.8419,0;3.9386,-3.4288,0;4.1615,-2.0322,0;3.3518,-2.6191,0;2.7649,-1.8094,0;-4.4164,-6.0618,0;3.9278,-.4318,0;
Duplicates	DB02304
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02304.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02304.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02304.sdf