CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187419_t1 (101843)

Formula C₂₁H₃₉O₃

MW 339.54

InChIKey WMGISJGDZGEMLH-JCJJOHOONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 64

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 20

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.62

logP 7.1645

PSA 57.53

MR 105.931

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.79744

PM7_Total_Energy_ev -3996.02579

PM7_Electronic_Energy_ev -28519.92651

PM7_Dipole_Debye 52.75913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.829

PM7_LUMO_Energy_ev 4.585

PM7_COSMO_Area_square_ang 469.42

PM7_COSMO_Volue_cubic_ang 490.17

PM7_Electron_Affinity_ev -4.585

PM7_Ionization_Energy_ev 4.829

PM7_Energy_Gap_ev 9.414

PM7_Global_Hardness_ev 4.707

PM7_Global_Softness_ev 0.21244954323348206

PM7_Chemical_Potential_ev -0.122

PM7_Electronigativity_ev 0.122

PM7_Back_Donation_Energy_ev -1.17675

PM7_Electrophilicity_ev 0.0015810495007435733

OPENEYE_Name (~{Z})-3-hydroxyhenicos-2-enoate

SMILES C(=CC(=O)[O-])(CCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCC/C(=C/C(=O)O)/O

InChI 1/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24/h19,22H,2-18H2,1H3,(H,23,24)/p-1/fC21H39O3/q-1

InChI_3D 1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24/h19,22H,2-18H2,1H3,(H,23,24)/b20-19-

AuxInfo 1/1/N:3,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,4,1,2,22,23,24/E:(23,24)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s1;d2;s2;s3;s3;s3;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;s20;s20;s21;s21;s22;/rC:;1.5,-.866,0;-9,-15.5885,0;1,0,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-.25,1.299,0;

Duplicates ChEBI187419_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187419_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187419_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187419_t1.sdf

Formula	C₂₁H₃₉O₃
MW	339.54
InChIKey	WMGISJGDZGEMLH-JCJJOHOONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	64
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	20
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.62
logP	7.1645
PSA	57.53
MR	105.931
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.79744
PM7_Total_Energy_ev	-3996.02579
PM7_Electronic_Energy_ev	-28519.92651
PM7_Dipole_Debye	52.75913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.829
PM7_LUMO_Energy_ev	4.585
PM7_COSMO_Area_square_ang	469.42
PM7_COSMO_Volue_cubic_ang	490.17
PM7_Electron_Affinity_ev	-4.585
PM7_Ionization_Energy_ev	4.829
PM7_Energy_Gap_ev	9.414
PM7_Global_Hardness_ev	4.707
PM7_Global_Softness_ev	0.21244954323348206
PM7_Chemical_Potential_ev	-0.122
PM7_Electronigativity_ev	0.122
PM7_Back_Donation_Energy_ev	-1.17675
PM7_Electrophilicity_ev	0.0015810495007435733
OPENEYE_Name	(~{Z})-3-hydroxyhenicos-2-enoate
SMILES	C(=CC(=O)[O-])(CCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC/C(=C/C(=O)O)/O
InChI	1/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24/h19,22H,2-18H2,1H3,(H,23,24)/p-1/fC21H39O3/q-1
InChI_3D	1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24/h19,22H,2-18H2,1H3,(H,23,24)/b20-19-
AuxInfo	1/1/N:3,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,4,1,2,22,23,24/E:(23,24)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s1;d2;s2;s3;s3;s3;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;s20;s20;s21;s21;s22;/rC:;1.5,-.866,0;-9,-15.5885,0;1,0,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-.25,1.299,0;
Duplicates	ChEBI187419_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187419_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187419_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187419_t1.sdf