CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189298_s0 (103546)

Formula C₂₁H₃₆O₄

MW 352.51

InChIKey SHOFERKZKPIVEA-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 5.8162

PSA 63.6

MR 105.17

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.83717

PM7_Total_Energy_ev -4248.09618

PM7_Electronic_Energy_ev -33116.54475

PM7_Dipole_Debye 2.48294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 460.37

PM7_COSMO_Volue_cubic_ang 491.4

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 8.926

PM7_Global_Hardness_ev 4.463

PM7_Global_Softness_ev 0.22406453058480844

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -1.11575

PM7_Electrophilicity_ev 2.95179128388976

OPENEYE_Name (~{Z})-4-[(1~{S})-1-[(~{E})-hex-4-enyl]decoxy]-2-methyl-4-oxo-but-2-enoic acid

SMILES C(=C(C(=O)O)C)C(=O)OC(CCCC=CC)CCCCCCCCC

Canonical_SMILES CCCCCCCCC[C@H](OC(=O)/C=C(C(=O)O)/C)CCC/C=C/C

InChI 1/C21H36O4/c1-4-6-8-10-11-12-14-16-19(15-13-9-7-5-2)25-20(22)17-18(3)21(23)24/h5,7,17,19H,4,6,8-16H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H36O4/c1-4-6-8-10-11-12-14-16-19(15-13-9-7-5-2)25-20(22)17-18(3)21(23)24/h5,7,17,19H,4,6,8-16H2,1-3H3,(H,23,24)/b7-5+,18-17-/t19-/m1/s1

AuxInfo 1/1/N:9,7,8,11,2,13,3,14,10,15,16,17,12,18,19,20,1,4,21,5,6,22,23,24,25/E:(23,24)/F:9,7,8,11,2,13,3,14,10,15,16,17,12,18,19,20,1,4,21,5,6,22,24,23,25/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;w1;s1;s4;s2;s4;;s3;s9;s10;s11;s13;s14;s15;s16;s17;s12;s18;s19s20;d5;d6;s6;s5s21;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;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;s24;/rC:;3.8301,4.0981,0;2.9641,4.5981,0;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;3.8301,3.0981,0;-1.5,-.866,0;-8.2942,-1.9019,0;2.0981,4.0981,0;-7.4282,-1.4019,0;1.2321,3.5981,0;-6.5622,-.9019,0;-5.6962,-.4019,0;-4.8301,.0981,0;-3.9641,.5981,0;-3.0981,1.0981,0;-2.2321,1.5981,0;.366,3.0981,0;-1.366,2.0981,0;-.5,2.5981,0;-1.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;0,1.7321,0;.5,0,0;4.2631,4.3481,0;2.9641,5.0981,0;3.3301,3.0981,0;4.3301,3.0981,0;3.8301,2.5981,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-8.0442,-2.3349,0;-8.5442,-1.4689,0;-8.7272,-2.1519,0;2.3481,3.6651,0;1.8481,4.5311,0;-7.6782,-.9689,0;-7.1782,-1.8349,0;1.4821,3.1651,0;.9821,4.0311,0;-6.8122,-.4689,0;-6.3122,-1.3349,0;-5.9462,.0311,0;-5.4462,-.8349,0;-5.0801,.5311,0;-4.5801,-.3349,0;-4.2141,1.0311,0;-3.7141,.1651,0;-3.3481,1.5311,0;-2.8481,.6651,0;-2.4821,2.0311,0;-1.9821,1.1651,0;.616,2.6651,0;.116,3.5311,0;-1.616,2.5311,0;-1.116,1.6651,0;-.75,3.0311,0;1.25,-2.1651,0;

Duplicates ChEBI189298_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189298_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189298_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189298_s0.sdf

Formula	C₂₁H₃₆O₄
MW	352.51
InChIKey	SHOFERKZKPIVEA-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	5.8162
PSA	63.6
MR	105.17
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.83717
PM7_Total_Energy_ev	-4248.09618
PM7_Electronic_Energy_ev	-33116.54475
PM7_Dipole_Debye	2.48294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	460.37
PM7_COSMO_Volue_cubic_ang	491.4
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	8.926
PM7_Global_Hardness_ev	4.463
PM7_Global_Softness_ev	0.22406453058480844
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-1.11575
PM7_Electrophilicity_ev	2.95179128388976
OPENEYE_Name	(~{Z})-4-[(1~{S})-1-[(~{E})-hex-4-enyl]decoxy]-2-methyl-4-oxo-but-2-enoic acid
SMILES	C(=C(C(=O)O)C)C(=O)OC(CCCC=CC)CCCCCCCCC
Canonical_SMILES	CCCCCCCCC[C@H](OC(=O)/C=C(C(=O)O)/C)CCC/C=C/C
InChI	1/C21H36O4/c1-4-6-8-10-11-12-14-16-19(15-13-9-7-5-2)25-20(22)17-18(3)21(23)24/h5,7,17,19H,4,6,8-16H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H36O4/c1-4-6-8-10-11-12-14-16-19(15-13-9-7-5-2)25-20(22)17-18(3)21(23)24/h5,7,17,19H,4,6,8-16H2,1-3H3,(H,23,24)/b7-5+,18-17-/t19-/m1/s1
AuxInfo	1/1/N:9,7,8,11,2,13,3,14,10,15,16,17,12,18,19,20,1,4,21,5,6,22,23,24,25/E:(23,24)/F:9,7,8,11,2,13,3,14,10,15,16,17,12,18,19,20,1,4,21,5,6,22,24,23,25/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;w1;s1;s4;s2;s4;;s3;s9;s10;s11;s13;s14;s15;s16;s17;s12;s18;s19s20;d5;d6;s6;s5s21;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;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;s24;/rC:;3.8301,4.0981,0;2.9641,4.5981,0;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;3.8301,3.0981,0;-1.5,-.866,0;-8.2942,-1.9019,0;2.0981,4.0981,0;-7.4282,-1.4019,0;1.2321,3.5981,0;-6.5622,-.9019,0;-5.6962,-.4019,0;-4.8301,.0981,0;-3.9641,.5981,0;-3.0981,1.0981,0;-2.2321,1.5981,0;.366,3.0981,0;-1.366,2.0981,0;-.5,2.5981,0;-1.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;0,1.7321,0;.5,0,0;4.2631,4.3481,0;2.9641,5.0981,0;3.3301,3.0981,0;4.3301,3.0981,0;3.8301,2.5981,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-8.0442,-2.3349,0;-8.5442,-1.4689,0;-8.7272,-2.1519,0;2.3481,3.6651,0;1.8481,4.5311,0;-7.6782,-.9689,0;-7.1782,-1.8349,0;1.4821,3.1651,0;.9821,4.0311,0;-6.8122,-.4689,0;-6.3122,-1.3349,0;-5.9462,.0311,0;-5.4462,-.8349,0;-5.0801,.5311,0;-4.5801,-.3349,0;-4.2141,1.0311,0;-3.7141,.1651,0;-3.3481,1.5311,0;-2.8481,.6651,0;-2.4821,2.0311,0;-1.9821,1.1651,0;.616,2.6651,0;.116,3.5311,0;-1.616,2.5311,0;-1.116,1.6651,0;-.75,3.0311,0;1.25,-2.1651,0;
Duplicates	ChEBI189298_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189298_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189298_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189298_s0.sdf