CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185426 (100057)

Formula C₂₀H₃₄O₆

MW 370.48

InChIKey DCDVQFUNHMSNRJ-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.5643

PSA 107.22

MR 101.534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.33205

PM7_Total_Energy_ev -4688.03199

PM7_Electronic_Energy_ev -41890.34436

PM7_Dipole_Debye 4.73002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.559

PM7_LUMO_Energy_ev 0.397

PM7_COSMO_Area_square_ang 366.41

PM7_COSMO_Volue_cubic_ang 500.96

PM7_Electron_Affinity_ev -0.397

PM7_Ionization_Energy_ev 9.559

PM7_Energy_Gap_ev 9.956

PM7_Global_Hardness_ev 4.978

PM7_Global_Softness_ev 0.2008838891120932

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -1.2445

PM7_Electrophilicity_ev 2.107830554439534

OPENEYE_Name 4-[(2~{S},3~{R},5~{S})-5-[(1~{R},2~{Z},4~{S},6~{Z})-1,4-dihydroxydodeca-2,6-dienyl]-3-hydroxy-tetrahydrofuran-2-yl]butanoic acid

SMILES C(=CCC(C=CC(C1CC(C(O1)CCCC(=O)O)O)O)O)CCCCC

Canonical_SMILES CCCCC/C=CC[C@@H](/C=C[C@H]([C@H]1O[C@H]([C@@H](C1)O)CCCC(=O)O)O)O

InChI 1/C20H34O6/c1-2-3-4-5-6-7-9-15(21)12-13-16(22)19-14-17(23)18(26-19)10-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H34O6/c1-2-3-4-5-6-7-9-15(21)12-13-16(22)19-14-17(23)18(26-19)10-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12-/t15-,16+,17+,18-,19-/m0/s1

AuxInfo 1/1/N:10,15,18,16,11,1,2,17,12,14,13,4,3,6,20,19,7,9,8,5,26,25,24,21,23,22/E:(24,25)/F:10,15,18,16,11,1,2,17,12,14,13,4,3,6,20,19,7,9,8,5,26,25,24,23,21,22/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;;s1;s2;s5;s9;s10;s11;s13s14;s15s16;s3s8;s4s12;d5;s8s9;s5;s7;s19;s20;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;s25;s26;/rC:-5.771,-3.3727,0;-5.6659,-2.3782,0;-2.8194,-.1652,0;-2.9245,-1.1597,0;3.6927,5.0629,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-10.34,-5.4036,0;-6.6848,-3.7789,0;-4.7521,-1.9721,0;3.1918,4.1974,0;2.1899,2.4664,0;-9.4262,-4.9975,0;-7.5986,-4.1851,0;2.6908,3.3319,0;-8.5124,-4.5913,0;-1.9056,.241,0;-3.8383,-1.5659,0;4.6927,5.0618,0;.5008,1.5426,0;3.1936,5.9294,0;2.7127,-.3666,0;-2.3118,1.1548,0;-4.2445,-.6521,0;-5.3667,-3.6668,0;-6.0702,-2.0841,0;-3.2238,.1289,0;-2.5202,-1.4538,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-10.5431,-4.9467,0;-10.1369,-5.8605,0;-10.7969,-5.6067,0;-6.8879,-3.322,0;-6.4817,-4.2358,0;-4.549,-2.4289,0;-4.9552,-1.5152,0;3.6245,3.9469,0;2.759,4.4479,0;1.7572,2.7169,0;2.6227,2.216,0;-9.2231,-5.4544,0;-9.6293,-4.5406,0;-7.8017,-3.7282,0;-7.3955,-4.642,0;3.1236,3.0814,0;2.2581,3.5824,0;-8.3093,-5.0482,0;-8.7155,-4.1344,0;-1.7025,-.2159,0;-3.6352,-2.0228,0;3.4441,6.3622,0;2.8664,-.8424,0;-2.809,1.2073,0;-4.7418,-.5995,0;

Duplicates ChEBI185426

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185426.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185426.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185426.sdf

Formula	C₂₀H₃₄O₆
MW	370.48
InChIKey	DCDVQFUNHMSNRJ-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.5643
PSA	107.22
MR	101.534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.33205
PM7_Total_Energy_ev	-4688.03199
PM7_Electronic_Energy_ev	-41890.34436
PM7_Dipole_Debye	4.73002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.559
PM7_LUMO_Energy_ev	0.397
PM7_COSMO_Area_square_ang	366.41
PM7_COSMO_Volue_cubic_ang	500.96
PM7_Electron_Affinity_ev	-0.397
PM7_Ionization_Energy_ev	9.559
PM7_Energy_Gap_ev	9.956
PM7_Global_Hardness_ev	4.978
PM7_Global_Softness_ev	0.2008838891120932
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-1.2445
PM7_Electrophilicity_ev	2.107830554439534
OPENEYE_Name	4-[(2~{S},3~{R},5~{S})-5-[(1~{R},2~{Z},4~{S},6~{Z})-1,4-dihydroxydodeca-2,6-dienyl]-3-hydroxy-tetrahydrofuran-2-yl]butanoic acid
SMILES	C(=CCC(C=CC(C1CC(C(O1)CCCC(=O)O)O)O)O)CCCCC
Canonical_SMILES	CCCCC/C=CC[C@@H](/C=C[C@H]([C@H]1O[C@H]([C@@H](C1)O)CCCC(=O)O)O)O
InChI	1/C20H34O6/c1-2-3-4-5-6-7-9-15(21)12-13-16(22)19-14-17(23)18(26-19)10-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H34O6/c1-2-3-4-5-6-7-9-15(21)12-13-16(22)19-14-17(23)18(26-19)10-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12-/t15-,16+,17+,18-,19-/m0/s1
AuxInfo	1/1/N:10,15,18,16,11,1,2,17,12,14,13,4,3,6,20,19,7,9,8,5,26,25,24,21,23,22/E:(24,25)/F:10,15,18,16,11,1,2,17,12,14,13,4,3,6,20,19,7,9,8,5,26,25,24,23,21,22/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;;s1;s2;s5;s9;s10;s11;s13s14;s15s16;s3s8;s4s12;d5;s8s9;s5;s7;s19;s20;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;s25;s26;/rC:-5.771,-3.3727,0;-5.6659,-2.3782,0;-2.8194,-.1652,0;-2.9245,-1.1597,0;3.6927,5.0629,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-10.34,-5.4036,0;-6.6848,-3.7789,0;-4.7521,-1.9721,0;3.1918,4.1974,0;2.1899,2.4664,0;-9.4262,-4.9975,0;-7.5986,-4.1851,0;2.6908,3.3319,0;-8.5124,-4.5913,0;-1.9056,.241,0;-3.8383,-1.5659,0;4.6927,5.0618,0;.5008,1.5426,0;3.1936,5.9294,0;2.7127,-.3666,0;-2.3118,1.1548,0;-4.2445,-.6521,0;-5.3667,-3.6668,0;-6.0702,-2.0841,0;-3.2238,.1289,0;-2.5202,-1.4538,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-10.5431,-4.9467,0;-10.1369,-5.8605,0;-10.7969,-5.6067,0;-6.8879,-3.322,0;-6.4817,-4.2358,0;-4.549,-2.4289,0;-4.9552,-1.5152,0;3.6245,3.9469,0;2.759,4.4479,0;1.7572,2.7169,0;2.6227,2.216,0;-9.2231,-5.4544,0;-9.6293,-4.5406,0;-7.8017,-3.7282,0;-7.3955,-4.642,0;3.1236,3.0814,0;2.2581,3.5824,0;-8.3093,-5.0482,0;-8.7155,-4.1344,0;-1.7025,-.2159,0;-3.6352,-2.0228,0;3.4441,6.3622,0;2.8664,-.8424,0;-2.809,1.2073,0;-4.7418,-.5995,0;
Duplicates	ChEBI185426
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185426.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185426.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185426.sdf