CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192220 (105871)

Formula C₂₁H₃₄O₄

MW 350.5

InChIKey YICVZGXPPMTJCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 18

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.2483

PSA 66.76

MR 104.774

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.5541

PM7_Total_Energy_ev -4218.8841

PM7_Electronic_Energy_ev -35524.96736

PM7_Dipole_Debye 1.9518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev 0.991

PM7_COSMO_Area_square_ang 397.75

PM7_COSMO_Volue_cubic_ang 501.65

PM7_Electron_Affinity_ev -0.991

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 10.38

PM7_Global_Hardness_ev 5.19

PM7_Global_Softness_ev 0.1926782273603083

PM7_Chemical_Potential_ev -4.199

PM7_Electronigativity_ev 4.199

PM7_Back_Donation_Energy_ev -1.2975

PM7_Electrophilicity_ev 1.6986128131021194

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(CO)O

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@H](CO)O

InChI 1/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,12-13,20,22-23H,2,5,8,11,14-19H2,1H3

InChI_3D 1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,12-13,20,22-23H,2,5,8,11,14-19H2,1H3/b4-3-,7-6-,10-9-,13-12-/t20-/m0/s1

AuxInfo 1/0/N:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,18,16,19,20,21,9,23,24,22,25/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s15;s16s17;;;s19s20;d9;s19;s21;s9s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.5,9.5263,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-2,6.9282,0;-2.5,7.7942,0;-6,12.1244,0;-5,10.3923,0;-5.5,11.2583,0;-3,10.3923,0;-6.5,12.9904,0;-4.634,11.7583,0;-4.5,9.5263,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-6.433,11.8744,0;-5.567,12.3744,0;-4.567,10.6423,0;-5.433,10.1423,0;-5.933,11.0083,0;-7,12.9904,0;-4.634,12.2583,0;

Duplicates ChEBI192220

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192220.sdf

Formula	C₂₁H₃₄O₄
MW	350.5
InChIKey	YICVZGXPPMTJCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	18
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.2483
PSA	66.76
MR	104.774
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.5541
PM7_Total_Energy_ev	-4218.8841
PM7_Electronic_Energy_ev	-35524.96736
PM7_Dipole_Debye	1.9518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	0.991
PM7_COSMO_Area_square_ang	397.75
PM7_COSMO_Volue_cubic_ang	501.65
PM7_Electron_Affinity_ev	-0.991
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	10.38
PM7_Global_Hardness_ev	5.19
PM7_Global_Softness_ev	0.1926782273603083
PM7_Chemical_Potential_ev	-4.199
PM7_Electronigativity_ev	4.199
PM7_Back_Donation_Energy_ev	-1.2975
PM7_Electrophilicity_ev	1.6986128131021194
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(CO)O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@H](CO)O
InChI	1/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,12-13,20,22-23H,2,5,8,11,14-19H2,1H3
InChI_3D	1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,12-13,20,22-23H,2,5,8,11,14-19H2,1H3/b4-3-,7-6-,10-9-,13-12-/t20-/m0/s1
AuxInfo	1/0/N:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,18,16,19,20,21,9,23,24,22,25/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s15;s16s17;;;s19s20;d9;s19;s21;s9s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.5,9.5263,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-2,6.9282,0;-2.5,7.7942,0;-6,12.1244,0;-5,10.3923,0;-5.5,11.2583,0;-3,10.3923,0;-6.5,12.9904,0;-4.634,11.7583,0;-4.5,9.5263,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-6.433,11.8744,0;-5.567,12.3744,0;-4.567,10.6423,0;-5.433,10.1423,0;-5.933,11.0083,0;-7,12.9904,0;-4.634,12.2583,0;
Duplicates	ChEBI192220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192220.sdf