CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27624 (7727)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey YBHMPNRDOVPQIN-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 15

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 3.45

logP 4.5685

PSA 74.6

MR 98.3256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.69355

PM7_Total_Energy_ev -4071.04427

PM7_Electronic_Energy_ev -30379.56254

PM7_Dipole_Debye 4.76239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 424.5

PM7_COSMO_Volue_cubic_ang 456.61

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 3.0047468423469974

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

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

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

InChI 1/C20H32O4/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/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H32O4/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/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1

AuxInfo 1/1/N:9,12,15,16,17,18,13,14,19,10,11,4,7,5,8,2,20,1,3,6,24,21,22,23/E:(23,24)/F:9,12,15,16,17,18,13,14,19,10,11,4,7,5,8,2,20,1,3,6,24,21,23,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;s2;s3s7;;s1;s6;s9;s10;s11;s12;s13;s14s16;s15;s18;s5s19;d3;d6;s6;s20;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;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;-4.122,-5.6577,0;1.3131,.9519,0;.5007,1.5426,0;6.1041,-5.5644,0;-.5889,-.8082,0;-3.5332,-4.8494,0;5.5172,-4.7547,0;-1.1777,-1.6165,0;-2.9443,-4.0412,0;4.9303,-3.9451,0;-1.7666,-2.4247,0;-2.3554,-3.2329,0;4.3435,-3.1354,0;3.7566,-2.3257,0;3.1698,-1.516,0;-1.2577,1.2606,0;-5.1164,-5.5518,0;-3.7165,-6.5717,0;3.9794,-.9291,0;1.3844,-1.2662,0;2.7868,-.2498,0;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;-3.9373,-4.555,0;-3.129,-5.1438,0;5.922,-4.4613,0;5.1124,-5.0482,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-3.3484,-3.7468,0;-2.5402,-4.3356,0;5.3352,-3.6516,0;4.5255,-4.2385,0;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;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;-4.0109,-6.9759,0;3.9278,-.4318,0;

Duplicates ChEBI27624

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27624.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	YBHMPNRDOVPQIN-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	15
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	3.45
logP	4.5685
PSA	74.6
MR	98.3256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.69355
PM7_Total_Energy_ev	-4071.04427
PM7_Electronic_Energy_ev	-30379.56254
PM7_Dipole_Debye	4.76239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	424.5
PM7_COSMO_Volue_cubic_ang	456.61
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	3.0047468423469974
OPENEYE_Name	7-[2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopenten-1-yl]heptanoic acid
SMILES	C1(=C(CCC1=O)C=CC(CCCCC)O)CCCCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1)O
InChI	1/C20H32O4/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/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H32O4/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/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1
AuxInfo	1/1/N:9,12,15,16,17,18,13,14,19,10,11,4,7,5,8,2,20,1,3,6,24,21,22,23/E:(23,24)/F:9,12,15,16,17,18,13,14,19,10,11,4,7,5,8,2,20,1,3,6,24,21,23,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;s2;s3s7;;s1;s6;s9;s10;s11;s12;s13;s14s16;s15;s18;s5s19;d3;d6;s6;s20;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;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;-4.122,-5.6577,0;1.3131,.9519,0;.5007,1.5426,0;6.1041,-5.5644,0;-.5889,-.8082,0;-3.5332,-4.8494,0;5.5172,-4.7547,0;-1.1777,-1.6165,0;-2.9443,-4.0412,0;4.9303,-3.9451,0;-1.7666,-2.4247,0;-2.3554,-3.2329,0;4.3435,-3.1354,0;3.7566,-2.3257,0;3.1698,-1.516,0;-1.2577,1.2606,0;-5.1164,-5.5518,0;-3.7165,-6.5717,0;3.9794,-.9291,0;1.3844,-1.2662,0;2.7868,-.2498,0;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;-3.9373,-4.555,0;-3.129,-5.1438,0;5.922,-4.4613,0;5.1124,-5.0482,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-3.3484,-3.7468,0;-2.5402,-4.3356,0;5.3352,-3.6516,0;4.5255,-4.2385,0;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;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;-4.0109,-6.9759,0;3.9278,-.4318,0;
Duplicates	ChEBI27624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27624.sdf