CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187473_s0 (101898)

Formula C₁₉H₃₄O₄

MW 326.48

InChIKey WLOMJJRDPWCKSV-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.7206

PSA 59.06

MR 94.8008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.29368

PM7_Total_Energy_ev -3973.90773

PM7_Electronic_Energy_ev -32681.108

PM7_Dipole_Debye 3.73048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev 0.727

PM7_COSMO_Area_square_ang 379.03

PM7_COSMO_Volue_cubic_ang 469.01

PM7_Electron_Affinity_ev -0.727

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 10.414

PM7_Global_Hardness_ev 5.207

PM7_Global_Softness_ev 0.19204916458613405

PM7_Chemical_Potential_ev -4.48

PM7_Electronigativity_ev 4.48

PM7_Back_Donation_Energy_ev -1.30175

PM7_Electrophilicity_ev 1.9272517764547725

OPENEYE_Name (~{E},11~{S})-11-methoxy-11-[(2~{S},3~{R})-3-pentyloxiran-2-yl]undec-9-enoic acid

SMILES C(=CC(C1C(O1)CCCCC)OC)CCCCCCCC(=O)O

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

InChI 1/C19H34O4/c1-3-4-10-14-17-19(23-17)16(22-2)13-11-8-6-5-7-9-12-15-18(20)21/h11,13,16-17,19H,3-10,12,14-15H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H34O4/c1-3-4-10-14-17-19(23-17)16(22-2)13-11-8-6-5-7-9-12-15-18(20)21/h11,13,16-17,19H,3-10,12,14-15H2,1-2H3,(H,20,21)/b13-11+/t16-,17+,19+/m0/s1

AuxInfo 1/1/N:6,7,11,15,16,12,18,8,17,14,1,13,2,10,9,19,4,3,5,20,22,23,21/E:(20,21)/F:6,7,11,15,16,12,18,8,17,14,1,13,2,10,9,19,4,3,5,22,20,23,21/rA:57cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;;s1;s3;s4;s6;s8;s9;s10;s11s14;s12;s13;s16s17;s2s5;d3;s4s5;s3;s7s19;s1;s2;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:3.6455,.0393,0;2.8799,.6827,0;11.165,2.7701,0;;1,0,0;-.9964,-5.663,0;2.6226,-1.5385,0;4.5854,.3807,0;10.225,2.4287,0;-.3033,-1.7235,0;-.8231,-4.6781,0;5.5253,.722,0;9.2851,2.0874,0;-.4766,-2.7084,0;-.6498,-3.6933,0;6.4653,1.0634,0;8.3452,1.746,0;7.4052,1.4047,0;1.9399,.3413,0;11.9306,2.1267,0;.5,.8682,0;11.3393,3.7547,0;2.2813,-.5986,0;3.5583,-.453,0;2.9671,1.175,0;-.47,.1707,0;1.0866,-.4924,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.0831,-6.1554,0;3.0926,-1.3679,0;2.1527,-1.7092,0;2.7933,-2.0085,0;4.4147,.8506,0;4.7561,-.0893,0;10.3957,1.9587,0;10.0544,2.8987,0;.1892,-1.8102,0;-.7957,-1.6369,0;-1.3156,-4.5915,0;-.3307,-4.7648,0;5.3547,1.192,0;5.696,.252,0;9.4558,1.6174,0;9.1144,2.5573,0;.0159,-2.795,0;-.969,-2.6217,0;-1.1423,-3.6066,0;-.1574,-3.7799,0;6.2946,1.5333,0;6.6359,.5934,0;8.5158,1.2761,0;8.1745,2.216,0;7.2345,1.8747,0;7.5759,.9347,0;1.7693,.8113,0;11.8093,3.9254,0;

Duplicates ChEBI187473_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187473_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187473_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187473_s0.sdf

Formula	C₁₉H₃₄O₄
MW	326.48
InChIKey	WLOMJJRDPWCKSV-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.7206
PSA	59.06
MR	94.8008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.29368
PM7_Total_Energy_ev	-3973.90773
PM7_Electronic_Energy_ev	-32681.108
PM7_Dipole_Debye	3.73048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	0.727
PM7_COSMO_Area_square_ang	379.03
PM7_COSMO_Volue_cubic_ang	469.01
PM7_Electron_Affinity_ev	-0.727
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	10.414
PM7_Global_Hardness_ev	5.207
PM7_Global_Softness_ev	0.19204916458613405
PM7_Chemical_Potential_ev	-4.48
PM7_Electronigativity_ev	4.48
PM7_Back_Donation_Energy_ev	-1.30175
PM7_Electrophilicity_ev	1.9272517764547725
OPENEYE_Name	(~{E},11~{S})-11-methoxy-11-[(2~{S},3~{R})-3-pentyloxiran-2-yl]undec-9-enoic acid
SMILES	C(=CC(C1C(O1)CCCCC)OC)CCCCCCCC(=O)O
Canonical_SMILES	CCCCC[C@H]1O[C@@H]1[C@H](/C=C/CCCCCCCC(=O)O)OC
InChI	1/C19H34O4/c1-3-4-10-14-17-19(23-17)16(22-2)13-11-8-6-5-7-9-12-15-18(20)21/h11,13,16-17,19H,3-10,12,14-15H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H34O4/c1-3-4-10-14-17-19(23-17)16(22-2)13-11-8-6-5-7-9-12-15-18(20)21/h11,13,16-17,19H,3-10,12,14-15H2,1-2H3,(H,20,21)/b13-11+/t16-,17+,19+/m0/s1
AuxInfo	1/1/N:6,7,11,15,16,12,18,8,17,14,1,13,2,10,9,19,4,3,5,20,22,23,21/E:(20,21)/F:6,7,11,15,16,12,18,8,17,14,1,13,2,10,9,19,4,3,5,22,20,23,21/rA:57cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;;s1;s3;s4;s6;s8;s9;s10;s11s14;s12;s13;s16s17;s2s5;d3;s4s5;s3;s7s19;s1;s2;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:3.6455,.0393,0;2.8799,.6827,0;11.165,2.7701,0;;1,0,0;-.9964,-5.663,0;2.6226,-1.5385,0;4.5854,.3807,0;10.225,2.4287,0;-.3033,-1.7235,0;-.8231,-4.6781,0;5.5253,.722,0;9.2851,2.0874,0;-.4766,-2.7084,0;-.6498,-3.6933,0;6.4653,1.0634,0;8.3452,1.746,0;7.4052,1.4047,0;1.9399,.3413,0;11.9306,2.1267,0;.5,.8682,0;11.3393,3.7547,0;2.2813,-.5986,0;3.5583,-.453,0;2.9671,1.175,0;-.47,.1707,0;1.0866,-.4924,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.0831,-6.1554,0;3.0926,-1.3679,0;2.1527,-1.7092,0;2.7933,-2.0085,0;4.4147,.8506,0;4.7561,-.0893,0;10.3957,1.9587,0;10.0544,2.8987,0;.1892,-1.8102,0;-.7957,-1.6369,0;-1.3156,-4.5915,0;-.3307,-4.7648,0;5.3547,1.192,0;5.696,.252,0;9.4558,1.6174,0;9.1144,2.5573,0;.0159,-2.795,0;-.969,-2.6217,0;-1.1423,-3.6066,0;-.1574,-3.7799,0;6.2946,1.5333,0;6.6359,.5934,0;8.5158,1.2761,0;8.1745,2.216,0;7.2345,1.8747,0;7.5759,.9347,0;1.7693,.8113,0;11.8093,3.9254,0;
Duplicates	ChEBI187473_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187473_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187473_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187473_s0.sdf