CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181776_s0 (97191)

Formula C₂₀H₃₀O₅

MW 350.45

InChIKey QWDCJWDUPSTHHK-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 4.3591

PSA 80.67

MR 98.4488

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.66099

PM7_Total_Energy_ev -4339.48576

PM7_Electronic_Energy_ev -35549.62593

PM7_Dipole_Debye 7.8466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 386.82

PM7_COSMO_Volue_cubic_ang 472.3

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 9.607

PM7_Global_Hardness_ev 4.8035

PM7_Global_Softness_ev 0.20818153429790778

PM7_Chemical_Potential_ev -4.6565

PM7_Electronigativity_ev 4.6565

PM7_Back_Donation_Energy_ev -1.200875

PM7_Electrophilicity_ev 2.256999297387322

OPENEYE_Name (4~{S})-4-acetoxy-8-[3-oxo-2-[(~{E})-pent-2-enyl]cyclopenten-1-yl]octanoic acid

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

Canonical_SMILES CC/C=C/CC1=C(CCCC[C@H](OC(=O)C)CCC(=O)O)CCC1=O

InChI 1/C20H30O5/c1-3-4-5-10-18-16(11-13-19(18)22)8-6-7-9-17(25-15(2)21)12-14-20(23)24/h4-5,17H,3,6-14H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H30O5/c1-3-4-5-10-18-16(11-13-19(18)22)8-6-7-9-17(25-15(2)21)12-14-20(23)24/h4-5,17H,3,6-14H2,1-2H3,(H,23,24)/b5-4+/t17-/m0/s1

AuxInfo 1/1/N:11,10,14,5,4,16,18,13,19,12,8,17,9,15,6,2,20,1,3,7,22,21,23,24,25/E:(23,24)/F:11,10,14,5,4,16,18,13,19,12,8,17,9,15,6,2,20,1,3,7,22,21,24,23,25/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;;s2;s3s8;s6;;s1s4;s2;s5s11;s7;s13;s15;s16;s18;s17s19;d3;d6;d7;s7;s6s20;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:;1.0014,0,0;-.3065,.9519,0;-1.1777,-1.6165,0;-2.1721,-1.5106,0;5.6585,-3.8694,0;1.5066,-5.809,0;1.3131,.9519,0;.5007,1.5426,0;6.4682,-3.2825,0;-3.3498,-3.1271,0;-.5889,-.8082,0;1.5883,-.8097,0;-2.761,-2.3189,0;2.3163,-5.2222,0;2.1751,-1.6194,0;3.126,-4.6353,0;2.762,-2.4291,0;3.3488,-3.2388,0;3.9357,-4.0484,0;-1.2577,1.2606,0;5.7619,-4.864,0;1.61,-6.8037,0;.5936,-5.4012,0;4.7454,-3.4616,0;-.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;6.7616,-3.6874,0;6.1747,-2.8777,0;6.873,-2.9891,0;-2.9457,-3.4215,0;-3.7539,-2.8327,0;-3.6442,-3.5312,0;-.1847,-1.1027,0;-.993,-.5138,0;1.9931,-.5163,0;1.1834,-1.1031,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;2.6098,-5.627,0;2.0229,-4.8173,0;2.58,-1.3259,0;1.7703,-1.9128,0;3.4194,-5.0401,0;2.8326,-4.2305,0;2.3571,-2.7225,0;3.1668,-2.1356,0;2.944,-3.5322,0;3.7537,-2.9453,0;4.2291,-4.4533,0;.1887,-5.6947,0;

Duplicates ChEBI181776_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181776_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181776_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181776_s0.sdf

Formula	C₂₀H₃₀O₅
MW	350.45
InChIKey	QWDCJWDUPSTHHK-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	4.3591
PSA	80.67
MR	98.4488
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.66099
PM7_Total_Energy_ev	-4339.48576
PM7_Electronic_Energy_ev	-35549.62593
PM7_Dipole_Debye	7.8466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	386.82
PM7_COSMO_Volue_cubic_ang	472.3
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	9.607
PM7_Global_Hardness_ev	4.8035
PM7_Global_Softness_ev	0.20818153429790778
PM7_Chemical_Potential_ev	-4.6565
PM7_Electronigativity_ev	4.6565
PM7_Back_Donation_Energy_ev	-1.200875
PM7_Electrophilicity_ev	2.256999297387322
OPENEYE_Name	(4~{S})-4-acetoxy-8-[3-oxo-2-[(~{E})-pent-2-enyl]cyclopenten-1-yl]octanoic acid
SMILES	C1(=C(CCC1=O)CCCCC(CCC(=O)O)OC(=O)C)CC=CCC
Canonical_SMILES	CC/C=C/CC1=C(CCCC[C@H](OC(=O)C)CCC(=O)O)CCC1=O
InChI	1/C20H30O5/c1-3-4-5-10-18-16(11-13-19(18)22)8-6-7-9-17(25-15(2)21)12-14-20(23)24/h4-5,17H,3,6-14H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O5/c1-3-4-5-10-18-16(11-13-19(18)22)8-6-7-9-17(25-15(2)21)12-14-20(23)24/h4-5,17H,3,6-14H2,1-2H3,(H,23,24)/b5-4+/t17-/m0/s1
AuxInfo	1/1/N:11,10,14,5,4,16,18,13,19,12,8,17,9,15,6,2,20,1,3,7,22,21,23,24,25/E:(23,24)/F:11,10,14,5,4,16,18,13,19,12,8,17,9,15,6,2,20,1,3,7,22,21,24,23,25/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;;s2;s3s8;s6;;s1s4;s2;s5s11;s7;s13;s15;s16;s18;s17s19;d3;d6;d7;s7;s6s20;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:;1.0014,0,0;-.3065,.9519,0;-1.1777,-1.6165,0;-2.1721,-1.5106,0;5.6585,-3.8694,0;1.5066,-5.809,0;1.3131,.9519,0;.5007,1.5426,0;6.4682,-3.2825,0;-3.3498,-3.1271,0;-.5889,-.8082,0;1.5883,-.8097,0;-2.761,-2.3189,0;2.3163,-5.2222,0;2.1751,-1.6194,0;3.126,-4.6353,0;2.762,-2.4291,0;3.3488,-3.2388,0;3.9357,-4.0484,0;-1.2577,1.2606,0;5.7619,-4.864,0;1.61,-6.8037,0;.5936,-5.4012,0;4.7454,-3.4616,0;-.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;6.7616,-3.6874,0;6.1747,-2.8777,0;6.873,-2.9891,0;-2.9457,-3.4215,0;-3.7539,-2.8327,0;-3.6442,-3.5312,0;-.1847,-1.1027,0;-.993,-.5138,0;1.9931,-.5163,0;1.1834,-1.1031,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;2.6098,-5.627,0;2.0229,-4.8173,0;2.58,-1.3259,0;1.7703,-1.9128,0;3.4194,-5.0401,0;2.8326,-4.2305,0;2.3571,-2.7225,0;3.1668,-2.1356,0;2.944,-3.5322,0;3.7537,-2.9453,0;4.2291,-4.4533,0;.1887,-5.6947,0;
Duplicates	ChEBI181776_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181776_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181776_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181776_s0.sdf