CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194410_s0 (107653)

Formula C₂₀H₃₃O₄

MW 337.48

InChIKey QTWJUMSZNHVIDR-UDDVCPPONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 4.6227

PSA 70.06

MR 99.2106

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.11058

PM7_Total_Energy_ev -4084.45982

PM7_Electronic_Energy_ev -32693.62706

PM7_Dipole_Debye 30.60687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.434

PM7_LUMO_Energy_ev 2.238

PM7_COSMO_Area_square_ang 392.74

PM7_COSMO_Volue_cubic_ang 477.82

PM7_Electron_Affinity_ev -2.238

PM7_Ionization_Energy_ev 4.434

PM7_Energy_Gap_ev 6.672

PM7_Global_Hardness_ev 3.336

PM7_Global_Softness_ev 0.2997601918465228

PM7_Chemical_Potential_ev -1.098

PM7_Electronigativity_ev 1.098

PM7_Back_Donation_Energy_ev -0.834

PM7_Electrophilicity_ev 0.1806960431654676

OPENEYE_Name 9-[(2~{S},3~{S})-3-[(1~{R},3~{Z},6~{Z})-1-hydroxynona-3,6-dienyl]oxiran-2-yl]nonanoate

SMILES C(=CCC)CC=CCC(C1C(O1)CCCCCCCCC(=O)[O-])O

Canonical_SMILES CC/C=CC/C=CC[C@H]([C@@H]1O[C@H]1CCCCCCCCC(=O)O)O

InChI 1/C20H34O4/c1-2-3-4-5-8-11-14-17(21)20-18(24-20)15-12-9-6-7-10-13-16-19(22)23/h3-4,8,11,17-18,20-21H,2,5-7,9-10,12-16H2,1H3,(H,22,23)/p-1/fC20H33O4/q-1

InChI_3D 1S/C20H34O4/c1-2-3-4-5-8-11-14-17(21)20-18(24-20)15-12-9-6-7-10-13-16-19(22)23/h3-4,8,11,17-18,20-21H,2,5-7,9-10,12-16H2,1H3,(H,22,23)/b4-3-,11-8-/t17-,18+,20+/m1/s1

AuxInfo 1/1/N:8,10,3,1,9,19,18,2,17,16,4,15,14,11,13,12,20,6,5,7,24,21,22,23/E:(22,23)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;;s1s2;s3s8;s4;s5;s6;s12;s13;s14;s15;s16;s17s18;s7s11;s5;d5;s6s7;s20;s1;s2;s3;s4;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:5.8741,2.6914,0;3.9942,2.0087,0;6.0484,3.6761,0;3.8198,1.024,0;-8.4595,3.0721,0;;1,0,0;4.5173,4.9627,0;4.9341,2.35,0;5.2828,4.3194,0;2.8799,.6827,0;-7.5195,2.7307,0;-.9399,.3413,0;-6.5796,2.3894,0;-1.8799,.6827,0;-5.6396,2.048,0;-2.8198,1.024,0;-4.6997,1.7067,0;-3.7598,1.3654,0;1.9399,.3413,0;-9.225,2.4287,0;-8.6338,4.0567,0;.5,.8682,0;2.2813,-.5986,0;6.2568,2.3697,0;3.6114,2.3304,0;6.5184,3.8467,0;4.2026,.7023,0;-.0866,-.4924,0;1.0866,-.4924,0;4.1956,4.58,0;4.8389,5.3455,0;4.1345,5.2844,0;4.7635,2.82,0;5.1048,1.8801,0;4.9612,3.9366,0;5.6045,4.7022,0;2.7092,1.1527,0;3.0505,.2127,0;-7.3488,3.2007,0;-7.6902,2.2608,0;-1.1106,-.1286,0;-.7693,.8113,0;-6.4089,2.8594,0;-6.7502,1.9194,0;-2.0505,.2127,0;-1.7092,1.1527,0;-5.469,2.518,0;-5.8103,1.5781,0;-2.9905,.5541,0;-2.6491,1.494,0;-4.529,2.1767,0;-4.8704,1.2367,0;-3.9304,.8954,0;-3.5891,1.8353,0;1.7693,.8113,0;1.9596,-.9814,0;

Duplicates ChEBI194410_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194410_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194410_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194410_s0.sdf

Formula	C₂₀H₃₃O₄
MW	337.48
InChIKey	QTWJUMSZNHVIDR-UDDVCPPONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	4.6227
PSA	70.06
MR	99.2106
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.11058
PM7_Total_Energy_ev	-4084.45982
PM7_Electronic_Energy_ev	-32693.62706
PM7_Dipole_Debye	30.60687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.434
PM7_LUMO_Energy_ev	2.238
PM7_COSMO_Area_square_ang	392.74
PM7_COSMO_Volue_cubic_ang	477.82
PM7_Electron_Affinity_ev	-2.238
PM7_Ionization_Energy_ev	4.434
PM7_Energy_Gap_ev	6.672
PM7_Global_Hardness_ev	3.336
PM7_Global_Softness_ev	0.2997601918465228
PM7_Chemical_Potential_ev	-1.098
PM7_Electronigativity_ev	1.098
PM7_Back_Donation_Energy_ev	-0.834
PM7_Electrophilicity_ev	0.1806960431654676
OPENEYE_Name	9-[(2~{S},3~{S})-3-[(1~{R},3~{Z},6~{Z})-1-hydroxynona-3,6-dienyl]oxiran-2-yl]nonanoate
SMILES	C(=CCC)CC=CCC(C1C(O1)CCCCCCCCC(=O)[O-])O
Canonical_SMILES	CC/C=CC/C=CC[C@H]([C@@H]1O[C@H]1CCCCCCCCC(=O)O)O
InChI	1/C20H34O4/c1-2-3-4-5-8-11-14-17(21)20-18(24-20)15-12-9-6-7-10-13-16-19(22)23/h3-4,8,11,17-18,20-21H,2,5-7,9-10,12-16H2,1H3,(H,22,23)/p-1/fC20H33O4/q-1
InChI_3D	1S/C20H34O4/c1-2-3-4-5-8-11-14-17(21)20-18(24-20)15-12-9-6-7-10-13-16-19(22)23/h3-4,8,11,17-18,20-21H,2,5-7,9-10,12-16H2,1H3,(H,22,23)/b4-3-,11-8-/t17-,18+,20+/m1/s1
AuxInfo	1/1/N:8,10,3,1,9,19,18,2,17,16,4,15,14,11,13,12,20,6,5,7,24,21,22,23/E:(22,23)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;;s1s2;s3s8;s4;s5;s6;s12;s13;s14;s15;s16;s17s18;s7s11;s5;d5;s6s7;s20;s1;s2;s3;s4;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:5.8741,2.6914,0;3.9942,2.0087,0;6.0484,3.6761,0;3.8198,1.024,0;-8.4595,3.0721,0;;1,0,0;4.5173,4.9627,0;4.9341,2.35,0;5.2828,4.3194,0;2.8799,.6827,0;-7.5195,2.7307,0;-.9399,.3413,0;-6.5796,2.3894,0;-1.8799,.6827,0;-5.6396,2.048,0;-2.8198,1.024,0;-4.6997,1.7067,0;-3.7598,1.3654,0;1.9399,.3413,0;-9.225,2.4287,0;-8.6338,4.0567,0;.5,.8682,0;2.2813,-.5986,0;6.2568,2.3697,0;3.6114,2.3304,0;6.5184,3.8467,0;4.2026,.7023,0;-.0866,-.4924,0;1.0866,-.4924,0;4.1956,4.58,0;4.8389,5.3455,0;4.1345,5.2844,0;4.7635,2.82,0;5.1048,1.8801,0;4.9612,3.9366,0;5.6045,4.7022,0;2.7092,1.1527,0;3.0505,.2127,0;-7.3488,3.2007,0;-7.6902,2.2608,0;-1.1106,-.1286,0;-.7693,.8113,0;-6.4089,2.8594,0;-6.7502,1.9194,0;-2.0505,.2127,0;-1.7092,1.1527,0;-5.469,2.518,0;-5.8103,1.5781,0;-2.9905,.5541,0;-2.6491,1.494,0;-4.529,2.1767,0;-4.8704,1.2367,0;-3.9304,.8954,0;-3.5891,1.8353,0;1.7693,.8113,0;1.9596,-.9814,0;
Duplicates	ChEBI194410_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194410_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194410_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194410_s0.sdf