CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187460_s0 (101884)

Formula C₂₀H₃₁ClO₄

MW 370.92

InChIKey BEZAFRRJMXICCZ-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 -185.86864

PM7_Total_Energy_ev -4323.06221

PM7_Electronic_Energy_ev -37021.14887

PM7_Dipole_Debye 3.13768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 379.33

PM7_COSMO_Volue_cubic_ang 493.33

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 9.903

PM7_Global_Hardness_ev 4.9515

PM7_Global_Softness_ev 0.20195900232252853

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -1.237875

PM7_Electrophilicity_ev 2.5088599666767646

OPENEYE_Name (5~{Z},8~{S},9~{R},10~{Z},12~{S},14~{Z},17~{Z})-9-chloro-8,12-dihydroxy-icosa-5,10,14,17-tetraenoic acid

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

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

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

AuxInfo 1/1/N:10,12,3,1,11,2,5,13,4,6,17,14,15,16,7,8,18,19,20,9,25,23,24,21,22/E:(24,25)/F:10,12,3,1,11,2,5,13,4,6,17,14,15,16,7,8,18,19,20,9,25,23,24,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;;s1s2;s3s10;s5;s4;s6;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;-6,8.6603,0;-5,8.6603,0;-2,5.1962,0;-3,5.1962,0;-8,12.1244,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-6.5,9.5263,0;-1,3.4641,0;-4.5,7.7942,0;-7.5,11.2583,0;-7,10.3923,0;-1.5,4.3301,0;-3.5,6.0622,0;-4,6.9282,0;-9,12.1244,0;-7.5,12.9904,0;-.634,4.8301,0;-4.866,6.4282,0;-2.634,6.5622,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-6.25,8.2272,0;-4.75,9.0933,0;-1.75,5.6292,0;-3.25,4.7631,0;.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;-6.067,9.7763,0;-6.933,9.2763,0;-1.433,3.2141,0;-.567,3.7141,0;-4.933,7.5442,0;-4.067,8.0442,0;-7.933,11.0083,0;-7.067,11.5083,0;-6.567,10.6423,0;-7.433,10.1423,0;-1.933,4.0801,0;-3.933,5.8122,0;-3.567,7.1782,0;-7.75,13.4234,0;-.634,5.3301,0;-5.299,6.6782,0;

Duplicates ChEBI187460_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187460_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187460_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187460_s0.sdf

Formula	C₂₀H₃₁ClO₄
MW	370.92
InChIKey	BEZAFRRJMXICCZ-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	-185.86864
PM7_Total_Energy_ev	-4323.06221
PM7_Electronic_Energy_ev	-37021.14887
PM7_Dipole_Debye	3.13768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	379.33
PM7_COSMO_Volue_cubic_ang	493.33
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	9.903
PM7_Global_Hardness_ev	4.9515
PM7_Global_Softness_ev	0.20195900232252853
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-1.237875
PM7_Electrophilicity_ev	2.5088599666767646
OPENEYE_Name	(5~{Z},8~{S},9~{R},10~{Z},12~{S},14~{Z},17~{Z})-9-chloro-8,12-dihydroxy-icosa-5,10,14,17-tetraenoic acid
SMILES	C(=CCC)CC=CCC(C=CC(C(CC=CCCCC(=O)O)O)Cl)O
Canonical_SMILES	CC/C=CC/C=CC[C@@H](/C=C[C@H]([C@H](C/C=C/CCCC(=O)O)O)Cl)O
InChI	1/C20H31ClO4/c1-2-3-4-5-6-9-12-17(22)15-16-18(21)19(23)13-10-7-8-11-14-20(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/c1-2-3-4-5-6-9-12-17(22)15-16-18(21)19(23)13-10-7-8-11-14-20(24)25/h3-4,6-7,9-10,15-19,22-23H,2,5,8,11-14H2,1H3,(H,24,25)/b4-3-,9-6-,10-7-,16-15-/t17-,18+,19-/m0/s1
AuxInfo	1/1/N:10,12,3,1,11,2,5,13,4,6,17,14,15,16,7,8,18,19,20,9,25,23,24,21,22/E:(24,25)/F:10,12,3,1,11,2,5,13,4,6,17,14,15,16,7,8,18,19,20,9,25,23,24,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;;s1s2;s3s10;s5;s4;s6;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;-6,8.6603,0;-5,8.6603,0;-2,5.1962,0;-3,5.1962,0;-8,12.1244,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-6.5,9.5263,0;-1,3.4641,0;-4.5,7.7942,0;-7.5,11.2583,0;-7,10.3923,0;-1.5,4.3301,0;-3.5,6.0622,0;-4,6.9282,0;-9,12.1244,0;-7.5,12.9904,0;-.634,4.8301,0;-4.866,6.4282,0;-2.634,6.5622,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-6.25,8.2272,0;-4.75,9.0933,0;-1.75,5.6292,0;-3.25,4.7631,0;.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;-6.067,9.7763,0;-6.933,9.2763,0;-1.433,3.2141,0;-.567,3.7141,0;-4.933,7.5442,0;-4.067,8.0442,0;-7.933,11.0083,0;-7.067,11.5083,0;-6.567,10.6423,0;-7.433,10.1423,0;-1.933,4.0801,0;-3.933,5.8122,0;-3.567,7.1782,0;-7.75,13.4234,0;-.634,5.3301,0;-5.299,6.6782,0;
Duplicates	ChEBI187460_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187460_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187460_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187460_s0.sdf