CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178205_s0 (94343)

Formula C₂₀H₃₆O₄

MW 340.5

InChIKey AAHZZGHPCKJNNZ-NPQUBYNZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 19

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.46

logP 5.8093

PSA 74.6

MR 101.324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.08134

PM7_Total_Energy_ev -4126.10106

PM7_Electronic_Energy_ev -29438.09888

PM7_Dipole_Debye 1.79902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.251

PM7_LUMO_Energy_ev 0.297

PM7_COSMO_Area_square_ang 454.29

PM7_COSMO_Volue_cubic_ang 477.49

PM7_Electron_Affinity_ev -0.297

PM7_Ionization_Energy_ev 10.251

PM7_Energy_Gap_ev 10.548

PM7_Global_Hardness_ev 5.274

PM7_Global_Softness_ev 0.18960940462646947

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.3185

PM7_Electrophilicity_ev 2.348362627986348

OPENEYE_Name (2~{R})-2-[(~{E})-hexadec-1-enyl]butanedioic acid

SMILES C(=CC(C(=O)O)CC(=O)O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC/C=C/[C@H](C(=O)O)CC(=O)O

InChI 1/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h15-16,18H,2-14,17H2,1H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h15-16,18H,2-14,17H2,1H3,(H,21,22)(H,23,24)/b16-15+/t18-/m0/s1

AuxInfo 1/1/N:5,8,10,12,14,16,18,19,17,15,13,11,9,6,1,2,7,20,3,4,21,23,22,24/E:(21,22)(23,24)/F:5,8,10,12,14,16,18,19,17,15,13,11,9,6,1,2,7,20,3,4,23,21,24,22/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s2s4s7;d3;d4;s3;s4;s1;s2;s5;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;s23;s24;/rC:;-.5,-.866,0;1,-3.4641,0;-.866,-2.2321,0;-7,12.1244,0;-.5,.866,0;.5,-2.5981,0;-6.5,11.2583,0;-1,1.7321,0;-6,10.3923,0;-1.5,2.5981,0;-5.5,9.5263,0;-2,3.4641,0;-5,8.6603,0;-2.5,4.3301,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;0,-1.7321,0;2,-3.4641,0;-.866,-3.2321,0;.5,-4.3301,0;-1.7321,-1.7321,0;.5,0,0;-1,-.866,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;.933,-2.3481,0;.067,-2.8481,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;.433,-1.4821,0;.75,-4.7631,0;-2.1651,-1.9821,0;

Duplicates ChEBI178205_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178205_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178205_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178205_s0.sdf

Formula	C₂₀H₃₆O₄
MW	340.5
InChIKey	AAHZZGHPCKJNNZ-NPQUBYNZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	19
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.46
logP	5.8093
PSA	74.6
MR	101.324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.08134
PM7_Total_Energy_ev	-4126.10106
PM7_Electronic_Energy_ev	-29438.09888
PM7_Dipole_Debye	1.79902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.251
PM7_LUMO_Energy_ev	0.297
PM7_COSMO_Area_square_ang	454.29
PM7_COSMO_Volue_cubic_ang	477.49
PM7_Electron_Affinity_ev	-0.297
PM7_Ionization_Energy_ev	10.251
PM7_Energy_Gap_ev	10.548
PM7_Global_Hardness_ev	5.274
PM7_Global_Softness_ev	0.18960940462646947
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.3185
PM7_Electrophilicity_ev	2.348362627986348
OPENEYE_Name	(2~{R})-2-[(~{E})-hexadec-1-enyl]butanedioic acid
SMILES	C(=CC(C(=O)O)CC(=O)O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=C/[C@H](C(=O)O)CC(=O)O
InChI	1/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h15-16,18H,2-14,17H2,1H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h15-16,18H,2-14,17H2,1H3,(H,21,22)(H,23,24)/b16-15+/t18-/m0/s1
AuxInfo	1/1/N:5,8,10,12,14,16,18,19,17,15,13,11,9,6,1,2,7,20,3,4,21,23,22,24/E:(21,22)(23,24)/F:5,8,10,12,14,16,18,19,17,15,13,11,9,6,1,2,7,20,3,4,23,21,24,22/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s2s4s7;d3;d4;s3;s4;s1;s2;s5;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;s23;s24;/rC:;-.5,-.866,0;1,-3.4641,0;-.866,-2.2321,0;-7,12.1244,0;-.5,.866,0;.5,-2.5981,0;-6.5,11.2583,0;-1,1.7321,0;-6,10.3923,0;-1.5,2.5981,0;-5.5,9.5263,0;-2,3.4641,0;-5,8.6603,0;-2.5,4.3301,0;-4.5,7.7942,0;-3,5.1962,0;-4,6.9282,0;-3.5,6.0622,0;0,-1.7321,0;2,-3.4641,0;-.866,-3.2321,0;.5,-4.3301,0;-1.7321,-1.7321,0;.5,0,0;-1,-.866,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-.933,.616,0;-.067,1.116,0;.933,-2.3481,0;.067,-2.8481,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.567,8.9103,0;-5.433,8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.933,5.8122,0;-3.067,6.3122,0;.433,-1.4821,0;.75,-4.7631,0;-2.1651,-1.9821,0;
Duplicates	ChEBI178205_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178205_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178205_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178205_s0.sdf