CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178208 (94345)

Formula C₁₉H₃₆O₂

MW 296.49

InChIKey INKQLYSQWHBEGS-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 7.42

logP 6.4986

PSA 37.3

MR 94.7448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.14993

PM7_Total_Energy_ev -3412.38972

PM7_Electronic_Energy_ev -23978.92596

PM7_Dipole_Debye 2.47238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.692

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 423.16

PM7_COSMO_Volue_cubic_ang 440.26

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 10.692

PM7_Energy_Gap_ev 10.437

PM7_Global_Hardness_ev 5.2185

PM7_Global_Softness_ev 0.19162594615310913

PM7_Chemical_Potential_ev -5.4735

PM7_Electronigativity_ev 5.4735

PM7_Back_Donation_Energy_ev -1.304625

PM7_Electrophilicity_ev 2.870480238574303

OPENEYE_Name (~{E})-nonadec-2-enoic acid

SMILES C(=CCCCCCCCCCCCCCCCC)C(=O)O

Canonical_SMILES CCCCCCCCCCCCCCCC/C=C/C(=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/h17-18H,2-16H2,1H3,(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/h17-18H,2-16H2,1H3,(H,20,21)/b18-17+

AuxInfo 1/1/N:4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,2,1,3,20,21/E:(20,21)/F:4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,2,1,3,21,20/rA:57nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;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;-.5,.866,0;7.5,-14.7224,0;0,-1.7321,0;7,-13.8564,0;.5,-2.5981,0;6.5,-12.9904,0;1,-3.4641,0;6,-12.1244,0;1.5,-4.3301,0;5.5,-11.2583,0;2,-5.1962,0;5,-10.3923,0;2.5,-6.0622,0;4.5,-9.5263,0;3,-6.9282,0;4,-8.6603,0;3.5,-7.7942,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;7.933,-14.4724,0;7.067,-14.9724,0;7.75,-15.1555,0;.433,-1.4821,0;-.433,-1.9821,0;6.567,-14.1064,0;7.433,-13.6064,0;.933,-2.3481,0;.067,-2.8481,0;6.067,-13.2404,0;6.933,-12.7404,0;1.433,-3.2141,0;.567,-3.7141,0;5.567,-12.3744,0;6.433,-11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;5.067,-11.5083,0;5.933,-11.0083,0;2.433,-4.9462,0;1.567,-5.4462,0;4.567,-10.6423,0;5.433,-10.1423,0;2.933,-5.8122,0;2.067,-6.3122,0;4.067,-9.7763,0;4.933,-9.2763,0;3.433,-6.6782,0;2.567,-7.1782,0;3.567,-8.9103,0;4.433,-8.4103,0;3.933,-7.5442,0;3.067,-8.0442,0;-.25,2.1651,0;

Duplicates ChEBI178208

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178208.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178208.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178208.sdf

Formula	C₁₉H₃₆O₂
MW	296.49
InChIKey	INKQLYSQWHBEGS-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	7.42
logP	6.4986
PSA	37.3
MR	94.7448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.14993
PM7_Total_Energy_ev	-3412.38972
PM7_Electronic_Energy_ev	-23978.92596
PM7_Dipole_Debye	2.47238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.692
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	423.16
PM7_COSMO_Volue_cubic_ang	440.26
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	10.692
PM7_Energy_Gap_ev	10.437
PM7_Global_Hardness_ev	5.2185
PM7_Global_Softness_ev	0.19162594615310913
PM7_Chemical_Potential_ev	-5.4735
PM7_Electronigativity_ev	5.4735
PM7_Back_Donation_Energy_ev	-1.304625
PM7_Electrophilicity_ev	2.870480238574303
OPENEYE_Name	(~{E})-nonadec-2-enoic acid
SMILES	C(=CCCCCCCCCCCCCCCCC)C(=O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=C/C(=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/h17-18H,2-16H2,1H3,(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/h17-18H,2-16H2,1H3,(H,20,21)/b18-17+
AuxInfo	1/1/N:4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,2,1,3,20,21/E:(20,21)/F:4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,2,1,3,21,20/rA:57nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;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;-.5,.866,0;7.5,-14.7224,0;0,-1.7321,0;7,-13.8564,0;.5,-2.5981,0;6.5,-12.9904,0;1,-3.4641,0;6,-12.1244,0;1.5,-4.3301,0;5.5,-11.2583,0;2,-5.1962,0;5,-10.3923,0;2.5,-6.0622,0;4.5,-9.5263,0;3,-6.9282,0;4,-8.6603,0;3.5,-7.7942,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;7.933,-14.4724,0;7.067,-14.9724,0;7.75,-15.1555,0;.433,-1.4821,0;-.433,-1.9821,0;6.567,-14.1064,0;7.433,-13.6064,0;.933,-2.3481,0;.067,-2.8481,0;6.067,-13.2404,0;6.933,-12.7404,0;1.433,-3.2141,0;.567,-3.7141,0;5.567,-12.3744,0;6.433,-11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;5.067,-11.5083,0;5.933,-11.0083,0;2.433,-4.9462,0;1.567,-5.4462,0;4.567,-10.6423,0;5.433,-10.1423,0;2.933,-5.8122,0;2.067,-6.3122,0;4.067,-9.7763,0;4.933,-9.2763,0;3.433,-6.6782,0;2.567,-7.1782,0;3.567,-8.9103,0;4.433,-8.4103,0;3.933,-7.5442,0;3.067,-8.0442,0;-.25,2.1651,0;
Duplicates	ChEBI178208
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178208.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178208.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178208.sdf