CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186877 (101361)

Formula C₁₉H₃₆O₂

MW 296.49

InChIKey WPTRWTPRXZSACO-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 17

Unbranched_Chain 18

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 6.6

logP 6.4986

PSA 37.3

MR 94.7448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.3138

PM7_Total_Energy_ev -3412.39501

PM7_Electronic_Energy_ev -23805.46054

PM7_Dipole_Debye 1.74968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev 0.8

PM7_COSMO_Area_square_ang 422.74

PM7_COSMO_Volue_cubic_ang 440.69

PM7_Electron_Affinity_ev -0.8

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 10.447

PM7_Global_Hardness_ev 5.2235

PM7_Global_Softness_ev 0.19144251938355508

PM7_Chemical_Potential_ev -4.4235

PM7_Electronigativity_ev 4.4235

PM7_Back_Donation_Energy_ev -1.305875

PM7_Electrophilicity_ev 1.8730116062027375

OPENEYE_Name (~{Z})-nonadec-16-enoic acid

SMILES C(=CCCCCCCCCCCCCCCC(=O)O)CC

Canonical_SMILES CC/C=CCCCCCCCCCCCCCCC(=O)O

InChI 1/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h3-4H,2,5-18H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h3-4H,2,5-18H2,1H3,(H,20,21)/b4-3-

AuxInfo 1/1/N:4,5,1,2,6,8,10,12,14,16,18,19,17,15,13,11,9,7,3,20,21/E:(20,21)/F:4,5,1,2,6,8,10,12,14,16,18,19,17,15,13,11,9,7,3,21,20/rA:57nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s4;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d3;s3;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;s17;s18;s18;s19;s19;s21;/rC:;-.5,-.866,0;7,-13.8564,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;6.5,-12.9904,0;.5,-2.5981,0;6,-12.1244,0;1,-3.4641,0;5.5,-11.2583,0;1.5,-4.3301,0;5,-10.3923,0;2,-5.1962,0;4.5,-9.5263,0;2.5,-6.0622,0;4,-8.6603,0;3,-6.9282,0;3.5,-7.7942,0;6.5,-14.7224,0;8,-13.8564,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;6.067,-13.2404,0;6.933,-12.7404,0;.933,-2.3481,0;.067,-2.8481,0;5.567,-12.3744,0;6.433,-11.8744,0;1.433,-3.2141,0;.567,-3.7141,0;5.067,-11.5083,0;5.933,-11.0083,0;1.933,-4.0801,0;1.067,-4.5801,0;4.567,-10.6423,0;5.433,-10.1423,0;2.433,-4.9462,0;1.567,-5.4462,0;4.067,-9.7763,0;4.933,-9.2763,0;2.933,-5.8122,0;2.067,-6.3122,0;3.567,-8.9103,0;4.433,-8.4103,0;3.433,-6.6782,0;2.567,-7.1782,0;3.067,-8.0442,0;3.933,-7.5442,0;8.25,-14.2894,0;

Duplicates ChEBI186877

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186877.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186877.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186877.sdf

Formula	C₁₉H₃₆O₂
MW	296.49
InChIKey	WPTRWTPRXZSACO-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	17
Unbranched_Chain	18
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	6.6
logP	6.4986
PSA	37.3
MR	94.7448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.3138
PM7_Total_Energy_ev	-3412.39501
PM7_Electronic_Energy_ev	-23805.46054
PM7_Dipole_Debye	1.74968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	0.8
PM7_COSMO_Area_square_ang	422.74
PM7_COSMO_Volue_cubic_ang	440.69
PM7_Electron_Affinity_ev	-0.8
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	10.447
PM7_Global_Hardness_ev	5.2235
PM7_Global_Softness_ev	0.19144251938355508
PM7_Chemical_Potential_ev	-4.4235
PM7_Electronigativity_ev	4.4235
PM7_Back_Donation_Energy_ev	-1.305875
PM7_Electrophilicity_ev	1.8730116062027375
OPENEYE_Name	(~{Z})-nonadec-16-enoic acid
SMILES	C(=CCCCCCCCCCCCCCCC(=O)O)CC
Canonical_SMILES	CC/C=CCCCCCCCCCCCCCCC(=O)O
InChI	1/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h3-4H,2,5-18H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h3-4H,2,5-18H2,1H3,(H,20,21)/b4-3-
AuxInfo	1/1/N:4,5,1,2,6,8,10,12,14,16,18,19,17,15,13,11,9,7,3,20,21/E:(20,21)/F:4,5,1,2,6,8,10,12,14,16,18,19,17,15,13,11,9,7,3,21,20/rA:57nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s4;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d3;s3;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;s17;s18;s18;s19;s19;s21;/rC:;-.5,-.866,0;7,-13.8564,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;6.5,-12.9904,0;.5,-2.5981,0;6,-12.1244,0;1,-3.4641,0;5.5,-11.2583,0;1.5,-4.3301,0;5,-10.3923,0;2,-5.1962,0;4.5,-9.5263,0;2.5,-6.0622,0;4,-8.6603,0;3,-6.9282,0;3.5,-7.7942,0;6.5,-14.7224,0;8,-13.8564,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;6.067,-13.2404,0;6.933,-12.7404,0;.933,-2.3481,0;.067,-2.8481,0;5.567,-12.3744,0;6.433,-11.8744,0;1.433,-3.2141,0;.567,-3.7141,0;5.067,-11.5083,0;5.933,-11.0083,0;1.933,-4.0801,0;1.067,-4.5801,0;4.567,-10.6423,0;5.433,-10.1423,0;2.433,-4.9462,0;1.567,-5.4462,0;4.067,-9.7763,0;4.933,-9.2763,0;2.933,-5.8122,0;2.067,-6.3122,0;3.567,-8.9103,0;4.433,-8.4103,0;3.433,-6.6782,0;2.567,-7.1782,0;3.067,-8.0442,0;3.933,-7.5442,0;8.25,-14.2894,0;
Duplicates	ChEBI186877
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186877.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186877.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186877.sdf