CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189994 (104103)

Formula C₂₂H₃₀O₅

MW 374.48

InChIKey WDKPQDFHBMGHOW-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 3.1375

PSA 94.83

MR 105.22

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.66162

PM7_Total_Energy_ev -4584.63134

PM7_Electronic_Energy_ev -37356.40668

PM7_Dipole_Debye 3.97453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.716

PM7_LUMO_Energy_ev 0.051

PM7_COSMO_Area_square_ang 408.81

PM7_COSMO_Volue_cubic_ang 499.47

PM7_Electron_Affinity_ev -0.051

PM7_Ionization_Energy_ev 9.716

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 2.3910163049042694

OPENEYE_Name 7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxy-4-phenyl-but-1-enyl]-5-oxo-cyclopentyl]heptanoic acid

SMILES c1ccc(cc1)CC(C=CC2C(C(=O)CC2O)CCCCCCC(=O)O)O

Canonical_SMILES OC(=O)CCCCCC[C@H]1C(=O)C[C@H]([C@@H]1/C=C/[C@H](Cc1ccccc1)O)O

InChI 1/C22H30O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h3-5,8-9,12-13,17-19,21,23,25H,1-2,6-7,10-11,14-15H2,(H,26,27)/f/h26H

InChI_3D 1S/C22H30O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h3-5,8-9,12-13,17-19,21,23,25H,1-2,6-7,10-11,14-15H2,(H,26,27)/b13-12+/t17-,18-,19-,21-/m1/s1

AuxInfo 1/1/N:21,20,1,2,3,19,18,4,5,17,16,9,8,15,11,6,22,12,13,7,14,10,27,23,26,24,25/E:(4,5)(8,9)(26,27)/F:21,20,1,2,3,19,18,4,5,17,16,9,8,15,11,6,22,12,13,7,14,10,27,23,26,25,24/E:(4,5)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;;s7;s7;s8s12;s11s13;s6;s10;s12;s16;s17;s18;s19s20;s9s15;d7;d10;s10;s14;s22;s1;s2;s3;s4;s5;s8;s9;s11;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5293,8.7404,0;-.866,5.5104,0;0,5.0104,0;2.4655,15.3354,0;-2.2721,8.0687,0;-.6597,8.2434,0;-.866,7.2604,0;-1.8609,7.1571,0;0,3.0104,0;2.0623,14.4203,0;.046,9.8448,0;1.659,13.5052,0;.4493,10.7599,0;1.2558,12.5901,0;.8525,11.675,0;0,4.0104,0;-1.6371,9.7346,0;1.8747,16.1421,0;3.4597,15.4437,0;-3.5238,6.6117,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,5.2604,0;.433,5.2604,0;-2.5672,8.4723,0;-2.7041,7.817,0;-.1837,8.0904,0;-.3687,7.2088,0;-1.7566,6.6681,0;-.5,3.0104,0;.5,3.0104,0;1.6047,14.6219,0;2.5198,14.2186,0;.5036,9.6432,0;-.4115,10.0465,0;1.2015,13.7068,0;2.1166,13.3036,0;.9068,10.5583,0;-.0083,10.9615,0;.7982,12.7917,0;1.7133,12.3885,0;1.3101,11.4734,0;.395,11.8766,0;-.5,4.0104,0;3.6613,15.9012,0;-3.6264,6.1223,0;1.25,4.4434,0;

Duplicates ChEBI189994

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189994.sdf

Formula	C₂₂H₃₀O₅
MW	374.48
InChIKey	WDKPQDFHBMGHOW-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	3.1375
PSA	94.83
MR	105.22
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.66162
PM7_Total_Energy_ev	-4584.63134
PM7_Electronic_Energy_ev	-37356.40668
PM7_Dipole_Debye	3.97453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.716
PM7_LUMO_Energy_ev	0.051
PM7_COSMO_Area_square_ang	408.81
PM7_COSMO_Volue_cubic_ang	499.47
PM7_Electron_Affinity_ev	-0.051
PM7_Ionization_Energy_ev	9.716
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	2.3910163049042694
OPENEYE_Name	7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxy-4-phenyl-but-1-enyl]-5-oxo-cyclopentyl]heptanoic acid
SMILES	c1ccc(cc1)CC(C=CC2C(C(=O)CC2O)CCCCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCC[C@H]1C(=O)C[C@H]([C@@H]1/C=C/[C@H](Cc1ccccc1)O)O
InChI	1/C22H30O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h3-5,8-9,12-13,17-19,21,23,25H,1-2,6-7,10-11,14-15H2,(H,26,27)/f/h26H
InChI_3D	1S/C22H30O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h3-5,8-9,12-13,17-19,21,23,25H,1-2,6-7,10-11,14-15H2,(H,26,27)/b13-12+/t17-,18-,19-,21-/m1/s1
AuxInfo	1/1/N:21,20,1,2,3,19,18,4,5,17,16,9,8,15,11,6,22,12,13,7,14,10,27,23,26,24,25/E:(4,5)(8,9)(26,27)/F:21,20,1,2,3,19,18,4,5,17,16,9,8,15,11,6,22,12,13,7,14,10,27,23,26,25,24/E:(4,5)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;;s7;s7;s8s12;s11s13;s6;s10;s12;s16;s17;s18;s19s20;s9s15;d7;d10;s10;s14;s22;s1;s2;s3;s4;s5;s8;s9;s11;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5293,8.7404,0;-.866,5.5104,0;0,5.0104,0;2.4655,15.3354,0;-2.2721,8.0687,0;-.6597,8.2434,0;-.866,7.2604,0;-1.8609,7.1571,0;0,3.0104,0;2.0623,14.4203,0;.046,9.8448,0;1.659,13.5052,0;.4493,10.7599,0;1.2558,12.5901,0;.8525,11.675,0;0,4.0104,0;-1.6371,9.7346,0;1.8747,16.1421,0;3.4597,15.4437,0;-3.5238,6.6117,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,5.2604,0;.433,5.2604,0;-2.5672,8.4723,0;-2.7041,7.817,0;-.1837,8.0904,0;-.3687,7.2088,0;-1.7566,6.6681,0;-.5,3.0104,0;.5,3.0104,0;1.6047,14.6219,0;2.5198,14.2186,0;.5036,9.6432,0;-.4115,10.0465,0;1.2015,13.7068,0;2.1166,13.3036,0;.9068,10.5583,0;-.0083,10.9615,0;.7982,12.7917,0;1.7133,12.3885,0;1.3101,11.4734,0;.395,11.8766,0;-.5,4.0104,0;3.6613,15.9012,0;-3.6264,6.1223,0;1.25,4.4434,0;
Duplicates	ChEBI189994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189994.sdf