CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187860_s0 (102257)

Formula C₂₀H₃₁ClO₄

MW 370.92

InChIKey HJEQDKXCQTVINQ-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 4.3756

PSA 77.76

MR 105.249

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.50284

PM7_Total_Energy_ev -4323.14241

PM7_Electronic_Energy_ev -35876.29948

PM7_Dipole_Debye 4.52819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 400.57

PM7_COSMO_Volue_cubic_ang 491.59

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 9.507

PM7_Global_Hardness_ev 4.7535

PM7_Global_Softness_ev 0.2103713053539497

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -1.188375

PM7_Electrophilicity_ev 2.3837551540969812

OPENEYE_Name (5~{Z},8~{S},9~{Z},11~{R},12~{S},14~{Z},17~{Z})-11-chloro-8,12-dihydroxy-icosa-5,9,14,17-tetraenoic acid

SMILES C(=CCC)CC=CCC(C(C=CC(CC=CCCCC(=O)O)O)Cl)O

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

InChI 1/C20H31ClO4/c1-2-3-4-5-6-10-13-19(23)18(21)16-15-17(22)12-9-7-8-11-14-20(24)25/h3-4,6-7,9-10,15-19,22-23H,2,5,8,11-14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H31ClO4/c1-2-3-4-5-6-10-13-19(23)18(21)16-15-17(22)12-9-7-8-11-14-20(24)25/h3-4,6-7,9-10,15-19,22-23H,2,5,8,11-14H2,1H3,(H,24,25)/b4-3-,9-7-,10-6-,16-15-/t17-,18+,19-/m0/s1

AuxInfo 1/1/N:10,12,3,1,11,2,5,13,6,4,17,14,15,16,7,8,18,19,20,9,25,23,24,21,22/E:(24,25)/F:10,12,3,1,11,2,5,13,6,4,17,14,15,16,7,8,18,19,20,9,25,23,24,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;;s1s2;s3s10;s5;s6;s4;s9;s13s16;s7s14;s8;s15s19;d9;s9;s18;s20;s19;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;s19;s20;s22;s23;s24;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;-3.5,9.5263,0;-2,6.9282,0;-2.5,6.0622,0;-6.5,12.9904,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-5,10.3923,0;-3,8.6603,0;-1,3.4641,0;-6,12.1244,0;-5.5,11.2583,0;-2.5,7.7942,0;-2,5.1962,0;-1.5,4.3301,0;-7.5,12.9904,0;-6,13.8564,0;-1.634,8.2942,0;-2.366,3.8301,0;-1.134,5.6962,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-4.75,9.0933,0;-3.25,9.9593,0;-1.5,6.9282,0;-3,6.0622,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-4.567,10.6423,0;-5.433,10.1423,0;-3.433,8.4103,0;-2.567,8.9103,0;-1.433,3.2141,0;-.567,3.7141,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.067,11.5083,0;-5.933,11.0083,0;-2.933,7.5442,0;-2.433,4.9462,0;-1.067,4.5801,0;-6.25,14.2894,0;-1.201,8.0442,0;-2.366,3.3301,0;

Duplicates ChEBI187860_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187860_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187860_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187860_s0.sdf

Formula	C₂₀H₃₁ClO₄
MW	370.92
InChIKey	HJEQDKXCQTVINQ-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	4.3756
PSA	77.76
MR	105.249
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.50284
PM7_Total_Energy_ev	-4323.14241
PM7_Electronic_Energy_ev	-35876.29948
PM7_Dipole_Debye	4.52819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	400.57
PM7_COSMO_Volue_cubic_ang	491.59
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	9.507
PM7_Global_Hardness_ev	4.7535
PM7_Global_Softness_ev	0.2103713053539497
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-1.188375
PM7_Electrophilicity_ev	2.3837551540969812
OPENEYE_Name	(5~{Z},8~{S},9~{Z},11~{R},12~{S},14~{Z},17~{Z})-11-chloro-8,12-dihydroxy-icosa-5,9,14,17-tetraenoic acid
SMILES	C(=CCC)CC=CCC(C(C=CC(CC=CCCCC(=O)O)O)Cl)O
Canonical_SMILES	CC/C=CC/C=CC[C@@H]([C@@H](/C=C[C@H](C/C=CCCCC(=O)O)O)Cl)O
InChI	1/C20H31ClO4/c1-2-3-4-5-6-10-13-19(23)18(21)16-15-17(22)12-9-7-8-11-14-20(24)25/h3-4,6-7,9-10,15-19,22-23H,2,5,8,11-14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H31ClO4/c1-2-3-4-5-6-10-13-19(23)18(21)16-15-17(22)12-9-7-8-11-14-20(24)25/h3-4,6-7,9-10,15-19,22-23H,2,5,8,11-14H2,1H3,(H,24,25)/b4-3-,9-7-,10-6-,16-15-/t17-,18+,19-/m0/s1
AuxInfo	1/1/N:10,12,3,1,11,2,5,13,6,4,17,14,15,16,7,8,18,19,20,9,25,23,24,21,22/E:(24,25)/F:10,12,3,1,11,2,5,13,6,4,17,14,15,16,7,8,18,19,20,9,25,23,24,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;;s1s2;s3s10;s5;s6;s4;s9;s13s16;s7s14;s8;s15s19;d9;s9;s18;s20;s19;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;s19;s20;s22;s23;s24;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;-3.5,9.5263,0;-2,6.9282,0;-2.5,6.0622,0;-6.5,12.9904,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-5,10.3923,0;-3,8.6603,0;-1,3.4641,0;-6,12.1244,0;-5.5,11.2583,0;-2.5,7.7942,0;-2,5.1962,0;-1.5,4.3301,0;-7.5,12.9904,0;-6,13.8564,0;-1.634,8.2942,0;-2.366,3.8301,0;-1.134,5.6962,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-4.75,9.0933,0;-3.25,9.9593,0;-1.5,6.9282,0;-3,6.0622,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-4.567,10.6423,0;-5.433,10.1423,0;-3.433,8.4103,0;-2.567,8.9103,0;-1.433,3.2141,0;-.567,3.7141,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.067,11.5083,0;-5.933,11.0083,0;-2.933,7.5442,0;-2.433,4.9462,0;-1.067,4.5801,0;-6.25,14.2894,0;-1.201,8.0442,0;-2.366,3.3301,0;
Duplicates	ChEBI187860_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187860_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187860_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187860_s0.sdf