CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183593 (98398)

Formula C₁₈H₃₄O₅

MW 330.46

InChIKey NFBTXRAFZLIQAU-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 20

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.0225

PSA 97.99

MR 93.4232

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.17259

PM7_Total_Energy_ev -4147.99347

PM7_Electronic_Energy_ev -33178.41333

PM7_Dipole_Debye 4.56241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.75

PM7_LUMO_Energy_ev 0.51

PM7_COSMO_Area_square_ang 370.21

PM7_COSMO_Volue_cubic_ang 463.8

PM7_Electron_Affinity_ev -0.51

PM7_Ionization_Energy_ev 9.75

PM7_Energy_Gap_ev 10.26

PM7_Global_Hardness_ev 5.13

PM7_Global_Softness_ev 0.1949317738791423

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -1.2825

PM7_Electrophilicity_ev 2.0803508771929824

OPENEYE_Name (~{Z},9~{S},10~{S})-9,10,18-trihydroxyoctadec-12-enoic acid

SMILES C(=CCC(C(CCCCCCCC(=O)O)O)O)CCCCCO

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

InChI 1/C18H34O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h4,8,16-17,19-21H,1-3,5-7,9-15H2,(H,22,23)/f/h22H

InChI_3D 1S/C18H34O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h4,8,16-17,19-21H,1-3,5-7,9-15H2,(H,22,23)/b8-4-/t16-,17-/m0/s1

AuxInfo 1/1/N:4,7,11,1,12,10,9,2,13,8,14,5,15,6,16,17,18,3,21,22,23,19,20/E:(22,23)/F:4,7,11,1,12,10,9,2,13,8,14,5,15,6,16,17,18,3,21,22,23,20,19/rA:57cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s6;s7;s8;s10;s11;s12;s9;s13;s14;s5;s15s17;d3;s3;s16;s17;s18;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;/rC:;-.5,-.866,0;5,-10.3923,0;-.5,.866,0;0,-1.7321,0;4.5,-9.5263,0;-1,1.7321,0;4,-8.6603,0;-1.5,2.5981,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;-2,3.4641,0;1.5,-4.3301,0;-2.5,4.3301,0;.5,-2.5981,0;1,-3.4641,0;4.5,-11.2583,0;6,-10.3923,0;-3,5.1962,0;1.366,-2.0981,0;.134,-3.9641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.067,-9.7763,0;4.933,-9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;2.567,-7.1782,0;3.433,-6.6782,0;2.067,-6.3122,0;2.933,-5.8122,0;1.567,-5.4462,0;2.433,-4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;-2.933,4.0801,0;-2.067,4.5801,0;.067,-2.8481,0;1.433,-3.2141,0;6.25,-10.8253,0;-3.5,5.1962,0;1.366,-1.5981,0;.134,-4.4641,0;

Duplicates ChEBI183593;ChEBI185042_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183593.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183593.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183593.sdf

Formula	C₁₈H₃₄O₅
MW	330.46
InChIKey	NFBTXRAFZLIQAU-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	20
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.0225
PSA	97.99
MR	93.4232
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.17259
PM7_Total_Energy_ev	-4147.99347
PM7_Electronic_Energy_ev	-33178.41333
PM7_Dipole_Debye	4.56241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.75
PM7_LUMO_Energy_ev	0.51
PM7_COSMO_Area_square_ang	370.21
PM7_COSMO_Volue_cubic_ang	463.8
PM7_Electron_Affinity_ev	-0.51
PM7_Ionization_Energy_ev	9.75
PM7_Energy_Gap_ev	10.26
PM7_Global_Hardness_ev	5.13
PM7_Global_Softness_ev	0.1949317738791423
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-1.2825
PM7_Electrophilicity_ev	2.0803508771929824
OPENEYE_Name	(~{Z},9~{S},10~{S})-9,10,18-trihydroxyoctadec-12-enoic acid
SMILES	C(=CCC(C(CCCCCCCC(=O)O)O)O)CCCCCO
Canonical_SMILES	OCCCCC/C=CC[C@@H]([C@H](CCCCCCCC(=O)O)O)O
InChI	1/C18H34O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h4,8,16-17,19-21H,1-3,5-7,9-15H2,(H,22,23)/f/h22H
InChI_3D	1S/C18H34O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h4,8,16-17,19-21H,1-3,5-7,9-15H2,(H,22,23)/b8-4-/t16-,17-/m0/s1
AuxInfo	1/1/N:4,7,11,1,12,10,9,2,13,8,14,5,15,6,16,17,18,3,21,22,23,19,20/E:(22,23)/F:4,7,11,1,12,10,9,2,13,8,14,5,15,6,16,17,18,3,21,22,23,20,19/rA:57cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s6;s7;s8;s10;s11;s12;s9;s13;s14;s5;s15s17;d3;s3;s16;s17;s18;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;/rC:;-.5,-.866,0;5,-10.3923,0;-.5,.866,0;0,-1.7321,0;4.5,-9.5263,0;-1,1.7321,0;4,-8.6603,0;-1.5,2.5981,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;-2,3.4641,0;1.5,-4.3301,0;-2.5,4.3301,0;.5,-2.5981,0;1,-3.4641,0;4.5,-11.2583,0;6,-10.3923,0;-3,5.1962,0;1.366,-2.0981,0;.134,-3.9641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.067,-9.7763,0;4.933,-9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;2.567,-7.1782,0;3.433,-6.6782,0;2.067,-6.3122,0;2.933,-5.8122,0;1.567,-5.4462,0;2.433,-4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;-2.933,4.0801,0;-2.067,4.5801,0;.067,-2.8481,0;1.433,-3.2141,0;6.25,-10.8253,0;-3.5,5.1962,0;1.366,-1.5981,0;.134,-4.4641,0;
Duplicates	ChEBI183593;ChEBI185042_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183593.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183593.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183593.sdf