CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15557 (4968)

Formula C₂₀H₃₀O₅

MW 350.45

InChIKey XEQAHADLFLAPQL-LQFNOIFHNA-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 6

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 3.4593

PSA 91.67

MR 98.5256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.02362

PM7_Total_Energy_ev -4338.91135

PM7_Electronic_Energy_ev -36817.65653

PM7_Dipole_Debye 4.87326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.927

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 358

PM7_COSMO_Volue_cubic_ang 471.5

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 9.927

PM7_Energy_Gap_ev 9.515

PM7_Global_Hardness_ev 4.7575

PM7_Global_Softness_ev 0.21019442984760903

PM7_Chemical_Potential_ev -5.1695

PM7_Electronigativity_ev 5.1695

PM7_Back_Donation_Energy_ev -1.189375

PM7_Electrophilicity_ev 2.808589621650026

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},5~{S})-5-hydroxy-3-oxo-2-[(~{E})-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid

SMILES C1(=O)CC(C(C1C=CC(=O)CCCCC)CC=CCCCC(=O)O)O

Canonical_SMILES CCCCCC(=O)/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O

InChI 1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+/m1/s1

AuxInfo 1/1/N:12,17,20,5,14,19,4,18,15,13,16,2,3,8,6,10,9,11,1,7,22,25,21,23,24/E:(24,25)/F:12,17,20,5,14,19,4,18,15,13,16,2,3,8,6,10,9,11,1,7,22,25,21,24,23/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;s2;;s1;s1s3;s9;s8s10;;s4s10;s5;s6;s7;s12;s14s16;s15;s17s19;d1;d6;d7;s7;s11;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;.3134,2.684,0;.8126,1.8174,0;-2.3452,3.5823,0;-3.3229,3.3722,0;.8143,3.5495,0;-6.0059,6.339,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-1.6813,7.8821,0;-1.6745,2.8406,0;-3.9937,4.1139,0;.3152,4.416,0;-5.3351,5.5973,0;-1.1822,7.0156,0;-4.6644,4.8556,0;-.1839,5.2825,0;-.6831,6.1491,0;.5869,-.8097,0;1.8143,3.5485,0;-6.9836,6.129,0;-5.6989,7.2908,0;-2.9071,.2411,0;-.1866,2.6845,0;1.3126,1.8169,0;-2.1917,4.0581,0;-3.4764,2.8964,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-1.2481,8.1317,0;-2.1146,7.6326,0;-1.9309,8.3154,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.6228,4.4493,0;-4.3645,3.7786,0;.7485,4.6656,0;-.1181,4.1664,0;-5.706,5.262,0;-4.9643,5.9327,0;-1.6155,6.766,0;-.7489,7.2651,0;-4.2935,5.191,0;-5.0352,4.5203,0;.2493,5.5321,0;-.6172,5.033,0;-1.1163,5.8995,0;-.2498,6.3986,0;-6.0343,7.6616,0;-3.3114,.5353,0;

Duplicates ChEBI15557

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15557.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15557.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15557.sdf

Formula	C₂₀H₃₀O₅
MW	350.45
InChIKey	XEQAHADLFLAPQL-LQFNOIFHNA-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	6
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	3.4593
PSA	91.67
MR	98.5256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.02362
PM7_Total_Energy_ev	-4338.91135
PM7_Electronic_Energy_ev	-36817.65653
PM7_Dipole_Debye	4.87326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.927
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	358
PM7_COSMO_Volue_cubic_ang	471.5
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	9.927
PM7_Energy_Gap_ev	9.515
PM7_Global_Hardness_ev	4.7575
PM7_Global_Softness_ev	0.21019442984760903
PM7_Chemical_Potential_ev	-5.1695
PM7_Electronigativity_ev	5.1695
PM7_Back_Donation_Energy_ev	-1.189375
PM7_Electrophilicity_ev	2.808589621650026
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},5~{S})-5-hydroxy-3-oxo-2-[(~{E})-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILES	C1(=O)CC(C(C1C=CC(=O)CCCCC)CC=CCCCC(=O)O)O
Canonical_SMILES	CCCCCC(=O)/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O
InChI	1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+/m1/s1
AuxInfo	1/1/N:12,17,20,5,14,19,4,18,15,13,16,2,3,8,6,10,9,11,1,7,22,25,21,23,24/E:(24,25)/F:12,17,20,5,14,19,4,18,15,13,16,2,3,8,6,10,9,11,1,7,22,25,21,24,23/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;s2;;s1;s1s3;s9;s8s10;;s4s10;s5;s6;s7;s12;s14s16;s15;s17s19;d1;d6;d7;s7;s11;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;.3134,2.684,0;.8126,1.8174,0;-2.3452,3.5823,0;-3.3229,3.3722,0;.8143,3.5495,0;-6.0059,6.339,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-1.6813,7.8821,0;-1.6745,2.8406,0;-3.9937,4.1139,0;.3152,4.416,0;-5.3351,5.5973,0;-1.1822,7.0156,0;-4.6644,4.8556,0;-.1839,5.2825,0;-.6831,6.1491,0;.5869,-.8097,0;1.8143,3.5485,0;-6.9836,6.129,0;-5.6989,7.2908,0;-2.9071,.2411,0;-.1866,2.6845,0;1.3126,1.8169,0;-2.1917,4.0581,0;-3.4764,2.8964,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-1.2481,8.1317,0;-2.1146,7.6326,0;-1.9309,8.3154,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.6228,4.4493,0;-4.3645,3.7786,0;.7485,4.6656,0;-.1181,4.1664,0;-5.706,5.262,0;-4.9643,5.9327,0;-1.6155,6.766,0;-.7489,7.2651,0;-4.2935,5.191,0;-5.0352,4.5203,0;.2493,5.5321,0;-.6172,5.033,0;-1.1163,5.8995,0;-.2498,6.3986,0;-6.0343,7.6616,0;-3.3114,.5353,0;
Duplicates	ChEBI15557
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15557.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15557.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15557.sdf