CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192735 (106293)

Formula C₂₁H₃₂O₄

MW 348.48

InChIKey UEBXYYKXJUBAJX-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.4464

PSA 74.6

MR 102.697

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.88723

PM7_Total_Energy_ev -4192.91865

PM7_Electronic_Energy_ev -33360.88269

PM7_Dipole_Debye 3.21875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.892

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 415.81

PM7_COSMO_Volue_cubic_ang 481.41

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 9.892

PM7_Energy_Gap_ev 9.58

PM7_Global_Hardness_ev 4.79

PM7_Global_Softness_ev 0.20876826722338204

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -1.1975

PM7_Electrophilicity_ev 2.7171611691022965

OPENEYE_Name (~{Z})-7-[(1~{R},2~{S})-2-[(~{E},3~{R})-3-hydroxy-3-methyl-oct-1-enyl]-5-oxo-cyclopent-3-en-1-yl]hept-5-enoic acid

SMILES C1=CC(C(C1=O)CC=CCCCC(=O)O)C=CC(C)(CCCCC)O

Canonical_SMILES CCCCC[C@](/C=C[C@H]1C=CC(=O)[C@@H]1C/C=CCCCC(=O)O)(O)C

InChI 1/C21H32O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h5,7,12-14,16-18,25H,3-4,6,8-11,15H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H32O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h5,7,12-14,16-18,25H,3-4,6,8-11,15H2,1-2H3,(H,23,24)/b7-5-,16-14+/t17-,18-,21-/m1/s1

AuxInfo 1/1/N:11,12,16,18,7,14,6,17,19,13,15,2,1,4,20,5,9,10,3,8,21,22,23,24,25/E:(23,24)/F:11,12,16,18,7,14,6,17,19,13,15,2,1,4,20,5,9,10,3,8,21,22,24,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;w6;;s2s4;s3s9;;;s6s10;s7;s8;s11;s14s15;s16;s18;s19;s5s12s20;d3;d8;s8;s21;s1;s2;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;1.0014,0,0;-.3065,.9519,0;1.814,1.8174,0;2.814,1.8164,0;-1.3438,3.5823,0;-1.0369,4.534,0;-3.7198,7.5008,0;1.3131,.9519,0;.5007,1.5426,0;7.6457,3.4455,0;2.4466,.4508,0;-.6731,2.8406,0;-1.7076,5.2757,0;-3.0491,6.7591,0;6.7792,2.9464,0;-2.3783,6.0174,0;5.9127,2.4473,0;5.0462,1.9481,0;4.1796,1.449,0;3.3131,.9499,0;-1.2577,1.2606,0;-3.4128,8.4525,0;-4.6975,7.2908,0;3.8122,.0834,0;-.2944,-.4041,0;1.2948,-.4048,0;1.5644,2.2507,0;3.0644,2.2492,0;-1.8327,3.4773,0;-.548,4.639,0;1.7695,.7478,0;.8349,1.9145,0;7.3962,3.8788,0;7.8953,3.0123,0;8.079,3.6951,0;2.197,.884,0;2.6961,.0175,0;2.0133,.2012,0;-.3022,3.1759,0;-1.0439,2.5052,0;-2.0784,4.9403,0;-1.3367,5.6111,0;-2.6782,7.0944,0;-3.4199,6.4237,0;7.0288,2.5131,0;6.5297,3.3797,0;-2.7492,5.682,0;-2.0075,6.3528,0;6.1622,2.014,0;5.6631,2.8805,0;5.2957,1.5149,0;4.7966,2.3814,0;4.4292,1.0157,0;3.9301,1.8823,0;-5.0329,7.6616,0;3.5618,-.3494,0;

Duplicates ChEBI192735

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192735.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192735.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192735.sdf

Formula	C₂₁H₃₂O₄
MW	348.48
InChIKey	UEBXYYKXJUBAJX-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.4464
PSA	74.6
MR	102.697
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.88723
PM7_Total_Energy_ev	-4192.91865
PM7_Electronic_Energy_ev	-33360.88269
PM7_Dipole_Debye	3.21875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.892
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	415.81
PM7_COSMO_Volue_cubic_ang	481.41
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	9.892
PM7_Energy_Gap_ev	9.58
PM7_Global_Hardness_ev	4.79
PM7_Global_Softness_ev	0.20876826722338204
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-1.1975
PM7_Electrophilicity_ev	2.7171611691022965
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{S})-2-[(~{E},3~{R})-3-hydroxy-3-methyl-oct-1-enyl]-5-oxo-cyclopent-3-en-1-yl]hept-5-enoic acid
SMILES	C1=CC(C(C1=O)CC=CCCCC(=O)O)C=CC(C)(CCCCC)O
Canonical_SMILES	CCCCC[C@](/C=C[C@H]1C=CC(=O)[C@@H]1C/C=CCCCC(=O)O)(O)C
InChI	1/C21H32O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h5,7,12-14,16-18,25H,3-4,6,8-11,15H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H32O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h5,7,12-14,16-18,25H,3-4,6,8-11,15H2,1-2H3,(H,23,24)/b7-5-,16-14+/t17-,18-,21-/m1/s1
AuxInfo	1/1/N:11,12,16,18,7,14,6,17,19,13,15,2,1,4,20,5,9,10,3,8,21,22,23,24,25/E:(23,24)/F:11,12,16,18,7,14,6,17,19,13,15,2,1,4,20,5,9,10,3,8,21,22,24,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;w6;;s2s4;s3s9;;;s6s10;s7;s8;s11;s14s15;s16;s18;s19;s5s12s20;d3;d8;s8;s21;s1;s2;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;1.0014,0,0;-.3065,.9519,0;1.814,1.8174,0;2.814,1.8164,0;-1.3438,3.5823,0;-1.0369,4.534,0;-3.7198,7.5008,0;1.3131,.9519,0;.5007,1.5426,0;7.6457,3.4455,0;2.4466,.4508,0;-.6731,2.8406,0;-1.7076,5.2757,0;-3.0491,6.7591,0;6.7792,2.9464,0;-2.3783,6.0174,0;5.9127,2.4473,0;5.0462,1.9481,0;4.1796,1.449,0;3.3131,.9499,0;-1.2577,1.2606,0;-3.4128,8.4525,0;-4.6975,7.2908,0;3.8122,.0834,0;-.2944,-.4041,0;1.2948,-.4048,0;1.5644,2.2507,0;3.0644,2.2492,0;-1.8327,3.4773,0;-.548,4.639,0;1.7695,.7478,0;.8349,1.9145,0;7.3962,3.8788,0;7.8953,3.0123,0;8.079,3.6951,0;2.197,.884,0;2.6961,.0175,0;2.0133,.2012,0;-.3022,3.1759,0;-1.0439,2.5052,0;-2.0784,4.9403,0;-1.3367,5.6111,0;-2.6782,7.0944,0;-3.4199,6.4237,0;7.0288,2.5131,0;6.5297,3.3797,0;-2.7492,5.682,0;-2.0075,6.3528,0;6.1622,2.014,0;5.6631,2.8805,0;5.2957,1.5149,0;4.7966,2.3814,0;4.4292,1.0157,0;3.9301,1.8823,0;-5.0329,7.6616,0;3.5618,-.3494,0;
Duplicates	ChEBI192735
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192735.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192735.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192735.sdf