CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194411_s0 (107654)

Formula C₂₀H₃₃O₄

MW 337.48

InChIKey CDADNDVRWOHLRS-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 10

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 4.26

logP 4.6227

PSA 70.06

MR 99.2106

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.31092

PM7_Total_Energy_ev -4084.65309

PM7_Electronic_Energy_ev -33220.61466

PM7_Dipole_Debye 21.61181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.564

PM7_LUMO_Energy_ev 2.727

PM7_COSMO_Area_square_ang 390.6

PM7_COSMO_Volue_cubic_ang 477.25

PM7_Electron_Affinity_ev -2.727

PM7_Ionization_Energy_ev 4.564

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -0.9185

PM7_Electronigativity_ev 0.9185

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 0.11571008777945412

OPENEYE_Name (~{E},12~{R})-12-hydroxy-13-[(2~{R},3~{R})-3-[(~{Z})-pent-2-enyl]oxiran-2-yl]tridec-10-enoate

SMILES C(=CCC)CC1C(O1)CC(C=CCCCCCCCCC(=O)[O-])O

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

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

InChI_3D 1S/C20H34O4/c1-2-3-10-14-18-19(24-18)16-17(21)13-11-8-6-4-5-7-9-12-15-20(22)23/h3,10-11,13,17-19,21H,2,4-9,12,14-16H2,1H3,(H,22,23)/b10-3-,13-11+/t17-,18+,19+/m0/s1

AuxInfo 1/1/N:8,10,2,16,18,14,19,11,17,1,3,15,4,9,12,13,20,6,7,5,24,21,22,23/E:(22,23)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;;s1s6;s2s8;s3;s5;s7;s11;s12;s14;s15;s16;s17s18;s4s13;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:-.4766,-2.7084,0;-1.4161,-3.0508,0;3.9942,2.0087,0;3.8198,1.024,0;12.4536,5.0808,0;;1,0,0;-1.7627,-5.0205,0;-.3033,-1.7235,0;-1.5894,-4.0356,0;4.9341,2.35,0;11.5137,4.7394,0;1.9399,.3413,0;5.8741,2.6914,0;10.5738,4.3981,0;6.814,3.0327,0;9.6338,4.0567,0;7.7539,3.3741,0;8.6939,3.7154,0;2.8799,.6827,0;13.2192,4.4374,0;12.628,6.0654,0;.5,.8682,0;3.2212,-.2573,0;-.0934,-3.0296,0;-1.7993,-2.7295,0;3.6114,2.3304,0;4.2026,.7023,0;-.47,.1707,0;1.0866,-.4924,0;-1.2703,-5.1071,0;-2.2551,-4.9338,0;-1.8494,-5.5129,0;-.7957,-1.6369,0;.1892,-1.8102,0;-1.097,-4.1223,0;-2.0818,-3.949,0;5.1048,1.8801,0;4.7635,2.82,0;11.343,5.2094,0;11.6844,4.2695,0;1.7693,.8113,0;2.1106,-.1286,0;6.0447,2.2214,0;5.7034,3.1614,0;10.4031,4.8681,0;10.7444,3.9281,0;6.9847,2.5628,0;6.6433,3.5027,0;9.4631,4.5267,0;9.8045,3.5868,0;7.9246,2.9041,0;7.5833,3.844,0;8.5232,4.1854,0;8.8645,3.2454,0;2.7092,1.1527,0;3.7136,-.3444,0;

Duplicates ChEBI194411_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194411_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194411_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194411_s0.sdf

Formula	C₂₀H₃₃O₄
MW	337.48
InChIKey	CDADNDVRWOHLRS-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	10
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	4.26
logP	4.6227
PSA	70.06
MR	99.2106
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.31092
PM7_Total_Energy_ev	-4084.65309
PM7_Electronic_Energy_ev	-33220.61466
PM7_Dipole_Debye	21.61181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.564
PM7_LUMO_Energy_ev	2.727
PM7_COSMO_Area_square_ang	390.6
PM7_COSMO_Volue_cubic_ang	477.25
PM7_Electron_Affinity_ev	-2.727
PM7_Ionization_Energy_ev	4.564
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-0.9185
PM7_Electronigativity_ev	0.9185
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	0.11571008777945412
OPENEYE_Name	(~{E},12~{R})-12-hydroxy-13-[(2~{R},3~{R})-3-[(~{Z})-pent-2-enyl]oxiran-2-yl]tridec-10-enoate
SMILES	C(=CCC)CC1C(O1)CC(C=CCCCCCCCCC(=O)[O-])O
Canonical_SMILES	CC/C=CC[C@H]1O[C@@H]1C[C@H](/C=C/CCCCCCCCC(=O)O)O
InChI	1/C20H34O4/c1-2-3-10-14-18-19(24-18)16-17(21)13-11-8-6-4-5-7-9-12-15-20(22)23/h3,10-11,13,17-19,21H,2,4-9,12,14-16H2,1H3,(H,22,23)/p-1/fC20H33O4/q-1
InChI_3D	1S/C20H34O4/c1-2-3-10-14-18-19(24-18)16-17(21)13-11-8-6-4-5-7-9-12-15-20(22)23/h3,10-11,13,17-19,21H,2,4-9,12,14-16H2,1H3,(H,22,23)/b10-3-,13-11+/t17-,18+,19+/m0/s1
AuxInfo	1/1/N:8,10,2,16,18,14,19,11,17,1,3,15,4,9,12,13,20,6,7,5,24,21,22,23/E:(22,23)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;;s1s6;s2s8;s3;s5;s7;s11;s12;s14;s15;s16;s17s18;s4s13;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:-.4766,-2.7084,0;-1.4161,-3.0508,0;3.9942,2.0087,0;3.8198,1.024,0;12.4536,5.0808,0;;1,0,0;-1.7627,-5.0205,0;-.3033,-1.7235,0;-1.5894,-4.0356,0;4.9341,2.35,0;11.5137,4.7394,0;1.9399,.3413,0;5.8741,2.6914,0;10.5738,4.3981,0;6.814,3.0327,0;9.6338,4.0567,0;7.7539,3.3741,0;8.6939,3.7154,0;2.8799,.6827,0;13.2192,4.4374,0;12.628,6.0654,0;.5,.8682,0;3.2212,-.2573,0;-.0934,-3.0296,0;-1.7993,-2.7295,0;3.6114,2.3304,0;4.2026,.7023,0;-.47,.1707,0;1.0866,-.4924,0;-1.2703,-5.1071,0;-2.2551,-4.9338,0;-1.8494,-5.5129,0;-.7957,-1.6369,0;.1892,-1.8102,0;-1.097,-4.1223,0;-2.0818,-3.949,0;5.1048,1.8801,0;4.7635,2.82,0;11.343,5.2094,0;11.6844,4.2695,0;1.7693,.8113,0;2.1106,-.1286,0;6.0447,2.2214,0;5.7034,3.1614,0;10.4031,4.8681,0;10.7444,3.9281,0;6.9847,2.5628,0;6.6433,3.5027,0;9.4631,4.5267,0;9.8045,3.5868,0;7.9246,2.9041,0;7.5833,3.844,0;8.5232,4.1854,0;8.8645,3.2454,0;2.7092,1.1527,0;3.7136,-.3444,0;
Duplicates	ChEBI194411_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194411_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194411_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194411_s0.sdf