CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187438 (101860)

Formula C₁₉H₃₆O₅

MW 344.49

InChIKey LPFKOMDPLVHSPN-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 20

Unbranched_Chain 8

Chiral_Centers 3

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 3.73

logP 3.411

PSA 97.99

MR 98.2302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.89566

PM7_Total_Energy_ev -4297.975

PM7_Electronic_Energy_ev -35187.64563

PM7_Dipole_Debye 3.14084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.01

PM7_LUMO_Energy_ev 0.654

PM7_COSMO_Area_square_ang 388.6

PM7_COSMO_Volue_cubic_ang 483.57

PM7_Electron_Affinity_ev -0.654

PM7_Ionization_Energy_ev 10.01

PM7_Energy_Gap_ev 10.664

PM7_Global_Hardness_ev 5.332

PM7_Global_Softness_ev 0.18754688672168043

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -1.333

PM7_Electrophilicity_ev 2.052108402100525

OPENEYE_Name (~{Z},9~{S},10~{S},11~{R})-9,10,11-trihydroxynonadec-12-enoic acid

SMILES C(=CC(C(C(CCCCCCCC(=O)O)O)O)O)CCCCCC

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

InChI 1/C19H36O5/c1-2-3-4-5-7-10-13-16(20)19(24)17(21)14-11-8-6-9-12-15-18(22)23/h10,13,16-17,19-21,24H,2-9,11-12,14-15H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H36O5/c1-2-3-4-5-7-10-13-16(20)19(24)17(21)14-11-8-6-9-12-15-18(22)23/h10,13,16-17,19-21,24H,2-9,11-12,14-15H2,1H3,(H,22,23)/b13-10-/t16-,17+,19-/m1/s1

AuxInfo 1/1/N:4,7,10,11,8,13,5,14,12,1,15,9,2,16,6,17,18,3,19,22,23,20,21,24/E:(22,23)/F:4,7,10,11,8,13,5,14,12,1,15,9,2,16,6,17,18,3,19,22,23,21,20,24/rA:60cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s2;s16;s17s18;d3;s3;s17;s18;s19;s1;s2;s4;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;s19;s21;s22;s23;s24;/rC:;-.5,-.866,0;5,-10.3923,0;-3,5.1962,0;-.5,.866,0;4.5,-9.5263,0;-2.5,4.3301,0;-1,1.7321,0;4,-8.6603,0;-2,3.4641,0;-1.5,2.5981,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;4.5,-11.2583,0;6,-10.3923,0;-.866,-2.2321,0;.134,-3.9641,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;4.067,-9.7763,0;4.933,-9.2763,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;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;1.067,-4.5801,0;1.933,-4.0801,0;.433,-1.4821,0;1.433,-3.2141,0;.067,-2.8481,0;6.25,-10.8253,0;-1.299,-1.9821,0;.134,-4.4641,0;1.366,-1.5981,0;

Duplicates ChEBI187438

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187438.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187438.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187438.sdf

Formula	C₁₉H₃₆O₅
MW	344.49
InChIKey	LPFKOMDPLVHSPN-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	20
Unbranched_Chain	8
Chiral_Centers	3
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	3.73
logP	3.411
PSA	97.99
MR	98.2302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.89566
PM7_Total_Energy_ev	-4297.975
PM7_Electronic_Energy_ev	-35187.64563
PM7_Dipole_Debye	3.14084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.01
PM7_LUMO_Energy_ev	0.654
PM7_COSMO_Area_square_ang	388.6
PM7_COSMO_Volue_cubic_ang	483.57
PM7_Electron_Affinity_ev	-0.654
PM7_Ionization_Energy_ev	10.01
PM7_Energy_Gap_ev	10.664
PM7_Global_Hardness_ev	5.332
PM7_Global_Softness_ev	0.18754688672168043
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-1.333
PM7_Electrophilicity_ev	2.052108402100525
OPENEYE_Name	(~{Z},9~{S},10~{S},11~{R})-9,10,11-trihydroxynonadec-12-enoic acid
SMILES	C(=CC(C(C(CCCCCCCC(=O)O)O)O)O)CCCCCC
Canonical_SMILES	CCCCCC/C=C[C@H]([C@H]([C@H](CCCCCCCC(=O)O)O)O)O
InChI	1/C19H36O5/c1-2-3-4-5-7-10-13-16(20)19(24)17(21)14-11-8-6-9-12-15-18(22)23/h10,13,16-17,19-21,24H,2-9,11-12,14-15H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H36O5/c1-2-3-4-5-7-10-13-16(20)19(24)17(21)14-11-8-6-9-12-15-18(22)23/h10,13,16-17,19-21,24H,2-9,11-12,14-15H2,1H3,(H,22,23)/b13-10-/t16-,17+,19-/m1/s1
AuxInfo	1/1/N:4,7,10,11,8,13,5,14,12,1,15,9,2,16,6,17,18,3,19,22,23,20,21,24/E:(22,23)/F:4,7,10,11,8,13,5,14,12,1,15,9,2,16,6,17,18,3,19,22,23,21,20,24/rA:60cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s2;s16;s17s18;d3;s3;s17;s18;s19;s1;s2;s4;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;s19;s21;s22;s23;s24;/rC:;-.5,-.866,0;5,-10.3923,0;-3,5.1962,0;-.5,.866,0;4.5,-9.5263,0;-2.5,4.3301,0;-1,1.7321,0;4,-8.6603,0;-2,3.4641,0;-1.5,2.5981,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;4.5,-11.2583,0;6,-10.3923,0;-.866,-2.2321,0;.134,-3.9641,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;4.067,-9.7763,0;4.933,-9.2763,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;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;1.067,-4.5801,0;1.933,-4.0801,0;.433,-1.4821,0;1.433,-3.2141,0;.067,-2.8481,0;6.25,-10.8253,0;-1.299,-1.9821,0;.134,-4.4641,0;1.366,-1.5981,0;
Duplicates	ChEBI187438
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187438.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187438.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187438.sdf