CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189980_t1 (104088)

Formula C₂₂H₃₂O₅

MW 376.49

InChIKey AAYCAXSWLTXANQ-UJZFCPCONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.5561

PSA 94.83

MR 107.397

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.32584

PM7_Total_Energy_ev -4613.63303

PM7_Electronic_Energy_ev -37893.06574

PM7_Dipole_Debye 15.37541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.573

PM7_LUMO_Energy_ev 6.313

PM7_COSMO_Area_square_ang 432.38

PM7_COSMO_Volue_cubic_ang 492.81

PM7_Electron_Affinity_ev -6.313

PM7_Ionization_Energy_ev 2.573

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev 1.87

PM7_Electronigativity_ev -1.87

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 0.39352914697276614

OPENEYE_Name (~{Z})-7-[(1~{S},5~{R})-5-[(3~{R})-4-cyclohexyl-3-hydroxy-butyl]-2-oxido-4-oxo-cyclopent-2-en-1-yl]hept-5-enoate

SMILES C1(=CC(=O)C(C1CC=CCCCC(=O)[O-])CCC(CC2CCCCC2)O)[O-]

Canonical_SMILES O[C@@H](CC1CCCCC1)CC[C@H]1C(=O)C=C([C@H]1C/C=C/CCCC(=O)O)O

InChI 1/C22H34O5/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/h1,6,15-19,23-24H,2-5,7-14H2,(H,26,27)/p-2/fC22H32O5/h24h/q-2

InChI_3D 1S/C22H34O5/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/h1,6,15-19,23-24H,2-5,7-14H2,(H,26,27)/b6-1-/t17-,18+,19-/m1/s1

AuxInfo 1/1/N:4,16,7,8,9,3,20,10,11,15,17,21,18,19,6,14,22,12,13,1,2,5,27,23,24,25,26/E:(4,5)(8,9)(26,27)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCO-OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;;d1s2;;s7;s7;s8;s9;s1;s2s12;s10s11;s3s12;s4;s5;s13;s14;s16s17;s18;s19s21;s1;d2;d5;s5;s22;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;/rC:-4.6342,8.5407,0;-3.3605,7.5435,0;-7.4485,8.8104,0;-7.5165,9.8081,0;-11.1084,11.5682,0;-3.6334,8.5055,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9791,7.6003,0;-4.1879,6.9815,0;0,2.0104,0;-6.5506,8.3704,0;-8.4144,10.2481,0;-10.2104,11.1281,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-9.3124,10.6881,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-5.1922,9.3705,0;-2.4207,7.2016,0;-11.1763,12.5659,0;-11.9385,11.0105,0;-2.5366,3.4692,0;-7.8636,8.5315,0;-7.1014,10.0869,0;-3.3249,8.8991,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.2445,7.1766,0;-4.535,6.6215,0;.3221,2.3928,0;-6.3305,8.8193,0;-6.7706,7.9214,0;-8.6345,9.7991,0;-8.1944,10.6971,0;-9.9904,11.5771,0;-10.4304,10.6792,0;-2.678,5.9652,0;-3.4428,5.321,0;-1.5099,3.0266,0;-.7451,3.6709,0;-9.5324,10.2391,0;-9.0924,11.1371,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.4488,2.977,0;

Duplicates ChEBI189980_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189980_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189980_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189980_t1.sdf

Formula	C₂₂H₃₂O₅
MW	376.49
InChIKey	AAYCAXSWLTXANQ-UJZFCPCONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.5561
PSA	94.83
MR	107.397
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.32584
PM7_Total_Energy_ev	-4613.63303
PM7_Electronic_Energy_ev	-37893.06574
PM7_Dipole_Debye	15.37541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.573
PM7_LUMO_Energy_ev	6.313
PM7_COSMO_Area_square_ang	432.38
PM7_COSMO_Volue_cubic_ang	492.81
PM7_Electron_Affinity_ev	-6.313
PM7_Ionization_Energy_ev	2.573
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	1.87
PM7_Electronigativity_ev	-1.87
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	0.39352914697276614
OPENEYE_Name	(~{Z})-7-[(1~{S},5~{R})-5-[(3~{R})-4-cyclohexyl-3-hydroxy-butyl]-2-oxido-4-oxo-cyclopent-2-en-1-yl]hept-5-enoate
SMILES	C1(=CC(=O)C(C1CC=CCCCC(=O)[O-])CCC(CC2CCCCC2)O)[O-]
Canonical_SMILES	O[C@@H](CC1CCCCC1)CC[C@H]1C(=O)C=C([C@H]1C/C=C/CCCC(=O)O)O
InChI	1/C22H34O5/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/h1,6,15-19,23-24H,2-5,7-14H2,(H,26,27)/p-2/fC22H32O5/h24h/q-2
InChI_3D	1S/C22H34O5/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/h1,6,15-19,23-24H,2-5,7-14H2,(H,26,27)/b6-1-/t17-,18+,19-/m1/s1
AuxInfo	1/1/N:4,16,7,8,9,3,20,10,11,15,17,21,18,19,6,14,22,12,13,1,2,5,27,23,24,25,26/E:(4,5)(8,9)(26,27)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCO-OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;;d1s2;;s7;s7;s8;s9;s1;s2s12;s10s11;s3s12;s4;s5;s13;s14;s16s17;s18;s19s21;s1;d2;d5;s5;s22;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;/rC:-4.6342,8.5407,0;-3.3605,7.5435,0;-7.4485,8.8104,0;-7.5165,9.8081,0;-11.1084,11.5682,0;-3.6334,8.5055,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9791,7.6003,0;-4.1879,6.9815,0;0,2.0104,0;-6.5506,8.3704,0;-8.4144,10.2481,0;-10.2104,11.1281,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-9.3124,10.6881,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-5.1922,9.3705,0;-2.4207,7.2016,0;-11.1763,12.5659,0;-11.9385,11.0105,0;-2.5366,3.4692,0;-7.8636,8.5315,0;-7.1014,10.0869,0;-3.3249,8.8991,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.2445,7.1766,0;-4.535,6.6215,0;.3221,2.3928,0;-6.3305,8.8193,0;-6.7706,7.9214,0;-8.6345,9.7991,0;-8.1944,10.6971,0;-9.9904,11.5771,0;-10.4304,10.6792,0;-2.678,5.9652,0;-3.4428,5.321,0;-1.5099,3.0266,0;-.7451,3.6709,0;-9.5324,10.2391,0;-9.0924,11.1371,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.4488,2.977,0;
Duplicates	ChEBI189980_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189980_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189980_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189980_t1.sdf