CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34176 (10734)

Formula C₁₉H₃₆O₂

MW 296.49

InChIKey QWCJNFBLSZGETP-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.36

logP 6.3545

PSA 37.3

MR 94.7448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.91625

PM7_Total_Energy_ev -3412.4111

PM7_Electronic_Energy_ev -24360.35664

PM7_Dipole_Debye 1.68523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.791

PM7_LUMO_Energy_ev 0.796

PM7_COSMO_Area_square_ang 418.55

PM7_COSMO_Volue_cubic_ang 441.94

PM7_Electron_Affinity_ev -0.796

PM7_Ionization_Energy_ev 9.791

PM7_Energy_Gap_ev 10.587

PM7_Global_Hardness_ev 5.2935

PM7_Global_Softness_ev 0.18891092849721355

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -1.323375

PM7_Electrophilicity_ev 1.9105984934353453

OPENEYE_Name (~{Z})-17-methyloctadec-6-enoic acid

SMILES C(=CCCCCCCCCCC(C)C)CCCCC(=O)O

Canonical_SMILES CC(CCCCCCCCC/C=CCCCCC(=O)O)C

InChI 1/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h7,9,18H,3-6,8,10-17H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h7,9,18H,3-6,8,10-17H2,1-2H3,(H,20,21)/b9-7-

AuxInfo 1/1/N:4,5,10,12,7,13,2,14,1,15,6,16,9,17,11,18,8,19,3,20,21/E:(1,2)(20,21)/F:4,5,10,12,7,13,2,14,1,15,6,16,9,17,11,18,8,19,3,21,20/E:(1,2)/rA:57nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s6;s7;s8s9;s10;s12;s13;s14;s15;s16;s17;s4s5s18;d3;s3;s1;s2;s4;s4;s4;s5;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;s17;s18;s18;s19;s21;/rC:;-.5,-.866,0;-2.5,4.3301,0;5.366,-9.0263,0;5,-10.3923,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;-2,5.1962,0;-3.5,4.3301,0;.5,0,0;-1,-.866,0;5.116,-8.5933,0;5.616,-9.4593,0;5.799,-8.7763,0;5.433,-10.1423,0;4.567,-10.6423,0;5.25,-10.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-1.067,2.8481,0;-1.933,2.3481,0;.567,-3.7141,0;1.433,-3.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.067,-9.7763,0;-3.75,4.7631,0;

Duplicates ChEBI34176

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34176.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34176.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34176.sdf

Formula	C₁₉H₃₆O₂
MW	296.49
InChIKey	QWCJNFBLSZGETP-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.36
logP	6.3545
PSA	37.3
MR	94.7448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.91625
PM7_Total_Energy_ev	-3412.4111
PM7_Electronic_Energy_ev	-24360.35664
PM7_Dipole_Debye	1.68523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.791
PM7_LUMO_Energy_ev	0.796
PM7_COSMO_Area_square_ang	418.55
PM7_COSMO_Volue_cubic_ang	441.94
PM7_Electron_Affinity_ev	-0.796
PM7_Ionization_Energy_ev	9.791
PM7_Energy_Gap_ev	10.587
PM7_Global_Hardness_ev	5.2935
PM7_Global_Softness_ev	0.18891092849721355
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-1.323375
PM7_Electrophilicity_ev	1.9105984934353453
OPENEYE_Name	(~{Z})-17-methyloctadec-6-enoic acid
SMILES	C(=CCCCCCCCCCC(C)C)CCCCC(=O)O
Canonical_SMILES	CC(CCCCCCCCC/C=CCCCCC(=O)O)C
InChI	1/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h7,9,18H,3-6,8,10-17H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h7,9,18H,3-6,8,10-17H2,1-2H3,(H,20,21)/b9-7-
AuxInfo	1/1/N:4,5,10,12,7,13,2,14,1,15,6,16,9,17,11,18,8,19,3,20,21/E:(1,2)(20,21)/F:4,5,10,12,7,13,2,14,1,15,6,16,9,17,11,18,8,19,3,21,20/E:(1,2)/rA:57nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s6;s7;s8s9;s10;s12;s13;s14;s15;s16;s17;s4s5s18;d3;s3;s1;s2;s4;s4;s4;s5;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;s17;s18;s18;s19;s21;/rC:;-.5,-.866,0;-2.5,4.3301,0;5.366,-9.0263,0;5,-10.3923,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;-2,5.1962,0;-3.5,4.3301,0;.5,0,0;-1,-.866,0;5.116,-8.5933,0;5.616,-9.4593,0;5.799,-8.7763,0;5.433,-10.1423,0;4.567,-10.6423,0;5.25,-10.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-1.067,2.8481,0;-1.933,2.3481,0;.567,-3.7141,0;1.433,-3.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.067,-9.7763,0;-3.75,4.7631,0;
Duplicates	ChEBI34176
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34176.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34176.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34176.sdf