CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191013_s0 (104878)

Formula C₂₀H₃₄O₃

MW 322.49

InChIKey ZXBWLXDDSYHRTE-PKSOQXRJNA-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 12

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 5.6519

PSA 49.83

MR 98.0488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.97082

PM7_Total_Energy_ev -3801.35345

PM7_Electronic_Energy_ev -31746.47394

PM7_Dipole_Debye 2.95898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.856

PM7_LUMO_Energy_ev 0.818

PM7_COSMO_Area_square_ang 368.92

PM7_COSMO_Volue_cubic_ang 472.83

PM7_Electron_Affinity_ev -0.818

PM7_Ionization_Energy_ev 9.856

PM7_Energy_Gap_ev 10.674

PM7_Global_Hardness_ev 5.337

PM7_Global_Softness_ev 0.18737118231216038

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -1.33425

PM7_Electrophilicity_ev 1.913187277496721

OPENEYE_Name (8~{Z},11~{Z})-13-[(2~{R},3~{R})-3-pentyloxiran-2-yl]trideca-8,11-dienoic acid

SMILES C(=CCC1C(O1)CCCCC)CC=CCCCCCCC(=O)O

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

InChI 1/C20H34O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6,10,13,18-19H,2-3,5,7-9,11-12,14-17H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H34O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6,10,13,18-19H,2-3,5,7-9,11-12,14-17H2,1H3,(H,21,22)/b6-4-,13-10-/t18-,19-/m1/s1

AuxInfo 1/1/N:8,14,18,4,11,2,15,9,19,1,20,17,3,16,13,10,12,7,6,5,21,23,22/E:(21,22)/F:8,14,18,4,11,2,15,9,19,1,20,17,3,16,13,10,12,7,6,5,23,21,22/rA:57cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;;s1s2;s3s6;s4;s5;s7;s8;s11;s12;s13;s14s17;s15;s16s19;d5;s6s7;s5;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;s20;s23;/rC:-2.0542,1.6674,0;-3.9341,2.35,0;-1.8799,.6827,0;-4.1085,3.3347,0;-10.6881,5.7241,0;;1,0,0;5.6997,1.7067,0;-2.9942,2.0087,0;-.9399,.3413,0;-5.0484,3.6761,0;-9.7481,5.3828,0;1.9399,.3413,0;4.7598,1.3654,0;-5.9884,4.0174,0;-8.8082,5.0414,0;2.8799,.6827,0;3.8198,1.024,0;-6.9283,4.3587,0;-7.8682,4.7001,0;-10.8624,6.7088,0;.5,.8682,0;-11.4536,5.0808,0;-1.6715,1.989,0;-4.3169,2.0284,0;-2.2627,.361,0;-3.7257,3.6564,0;-.0866,-.4924,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-3.1649,1.5387,0;-2.8235,2.4787,0;-.7693,.8113,0;-1.1106,-.1286,0;-5.2191,3.2061,0;-4.8778,4.146,0;-9.5774,5.8527,0;-9.9188,4.9128,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-6.159,3.5474,0;-5.8177,4.4874,0;-8.6375,5.5114,0;-8.9789,4.5715,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-7.099,3.8888,0;-6.7576,4.8287,0;-7.6976,5.1701,0;-8.0389,4.2301,0;-11.9236,5.2514,0;

Duplicates ChEBI191013_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191013_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191013_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191013_s0.sdf

Formula	C₂₀H₃₄O₃
MW	322.49
InChIKey	ZXBWLXDDSYHRTE-PKSOQXRJNA-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	12
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	5.6519
PSA	49.83
MR	98.0488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.97082
PM7_Total_Energy_ev	-3801.35345
PM7_Electronic_Energy_ev	-31746.47394
PM7_Dipole_Debye	2.95898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.856
PM7_LUMO_Energy_ev	0.818
PM7_COSMO_Area_square_ang	368.92
PM7_COSMO_Volue_cubic_ang	472.83
PM7_Electron_Affinity_ev	-0.818
PM7_Ionization_Energy_ev	9.856
PM7_Energy_Gap_ev	10.674
PM7_Global_Hardness_ev	5.337
PM7_Global_Softness_ev	0.18737118231216038
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-1.33425
PM7_Electrophilicity_ev	1.913187277496721
OPENEYE_Name	(8~{Z},11~{Z})-13-[(2~{R},3~{R})-3-pentyloxiran-2-yl]trideca-8,11-dienoic acid
SMILES	C(=CCC1C(O1)CCCCC)CC=CCCCCCCC(=O)O
Canonical_SMILES	CCCCC[C@H]1O[C@@H]1C/C=CC/C=CCCCCCCC(=O)O
InChI	1/C20H34O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6,10,13,18-19H,2-3,5,7-9,11-12,14-17H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H34O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6,10,13,18-19H,2-3,5,7-9,11-12,14-17H2,1H3,(H,21,22)/b6-4-,13-10-/t18-,19-/m1/s1
AuxInfo	1/1/N:8,14,18,4,11,2,15,9,19,1,20,17,3,16,13,10,12,7,6,5,21,23,22/E:(21,22)/F:8,14,18,4,11,2,15,9,19,1,20,17,3,16,13,10,12,7,6,5,23,21,22/rA:57cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;;s1s2;s3s6;s4;s5;s7;s8;s11;s12;s13;s14s17;s15;s16s19;d5;s6s7;s5;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;s20;s23;/rC:-2.0542,1.6674,0;-3.9341,2.35,0;-1.8799,.6827,0;-4.1085,3.3347,0;-10.6881,5.7241,0;;1,0,0;5.6997,1.7067,0;-2.9942,2.0087,0;-.9399,.3413,0;-5.0484,3.6761,0;-9.7481,5.3828,0;1.9399,.3413,0;4.7598,1.3654,0;-5.9884,4.0174,0;-8.8082,5.0414,0;2.8799,.6827,0;3.8198,1.024,0;-6.9283,4.3587,0;-7.8682,4.7001,0;-10.8624,6.7088,0;.5,.8682,0;-11.4536,5.0808,0;-1.6715,1.989,0;-4.3169,2.0284,0;-2.2627,.361,0;-3.7257,3.6564,0;-.0866,-.4924,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-3.1649,1.5387,0;-2.8235,2.4787,0;-.7693,.8113,0;-1.1106,-.1286,0;-5.2191,3.2061,0;-4.8778,4.146,0;-9.5774,5.8527,0;-9.9188,4.9128,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-6.159,3.5474,0;-5.8177,4.4874,0;-8.6375,5.5114,0;-8.9789,4.5715,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-7.099,3.8888,0;-6.7576,4.8287,0;-7.6976,5.1701,0;-8.0389,4.2301,0;-11.9236,5.2514,0;
Duplicates	ChEBI191013_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191013_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191013_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191013_s0.sdf