CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186834 (101319)

Formula C₂₂H₃₆O₅

MW 380.52

InChIKey ZEMOZGYCFBTCMC-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 15

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 2.52

logP 3.8872

PSA 94.83

MR 108.841

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.69213

PM7_Total_Energy_ev -4665.82268

PM7_Electronic_Energy_ev -42053.14338

PM7_Dipole_Debye 6.16248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev 0.575

PM7_COSMO_Area_square_ang 401.65

PM7_COSMO_Volue_cubic_ang 524.19

PM7_Electron_Affinity_ev -0.575

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 10.185

PM7_Global_Hardness_ev 5.0925

PM7_Global_Softness_ev 0.19636720667648502

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -1.273125

PM7_Electrophilicity_ev 2.0037119538537063

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},5~{S})-5-hydroxy-2-[(~{E},3~{R})-3-hydroxy-4,4-dimethyl-oct-1-enyl]-3-oxo-cyclopentyl]hept-5-enoic acid

SMILES C1(=O)CC(C(C1C=CC(C(C)(C)CCCC)O)CC=CCCCC(=O)O)O

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

InChI 1/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-18,20,23,25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-18,20,23,25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,18+,20-/m1/s1

AuxInfo 1/1/N:11,12,13,17,19,5,15,4,18,14,16,2,3,20,7,9,8,10,1,21,6,22,26,23,27,24,25/E:(2,3)(26,27)/F:11,12,13,17,19,5,15,4,18,14,16,2,3,20,7,9,8,10,1,21,6,22,26,23,27,25,24/E:(2,3)/rA:63cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1s2;s8;s7s9;;;;s4s9;s5;s6;s11;s15s16;s17;s19;s3;s12s13s20s21;d1;d6;s6;s10;s21;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s26;s27;/rC:;.8126,1.8174,0;1.8126,1.8164,0;-2.3452,3.5823,0;-2.0383,4.534,0;-4.7212,7.5008,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;6.2764,1.544,0;3.3152,4.413,0;1.9488,4.0483,0;-1.6745,2.8406,0;-2.709,5.2757,0;-4.0505,6.7591,0;5.4109,2.0448,0;-3.3797,6.0174,0;4.5454,2.5457,0;3.6798,3.0466,0;2.3134,2.6819,0;2.8143,3.5475,0;.5869,-.8097,0;-4.4142,8.4525,0;-5.6989,7.2908,0;-2.9071,.2411,0;3.179,2.1811,0;.563,2.2507,0;2.0621,1.3831,0;-2.8341,3.4773,0;-1.5494,4.639,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;6.026,1.1112,0;6.5268,1.9767,0;6.7092,1.2935,0;2.8824,4.6634,0;3.7479,4.1625,0;3.5656,4.8457,0;2.1992,4.4811,0;1.6984,3.6156,0;1.516,4.2988,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-3.6796,7.0944,0;-4.4213,6.4237,0;5.6613,2.4776,0;5.1604,1.6121,0;-3.7506,5.682,0;-3.0089,6.3528,0;4.7958,2.9785,0;4.2949,2.113,0;3.9303,3.4793,0;3.4294,2.6138,0;1.8807,2.9324,0;-6.0343,7.6616,0;-3.3114,.5353,0;3.1785,1.6811,0;

Duplicates ChEBI186834

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186834.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186834.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186834.sdf

Formula	C₂₂H₃₆O₅
MW	380.52
InChIKey	ZEMOZGYCFBTCMC-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	15
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	2.52
logP	3.8872
PSA	94.83
MR	108.841
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.69213
PM7_Total_Energy_ev	-4665.82268
PM7_Electronic_Energy_ev	-42053.14338
PM7_Dipole_Debye	6.16248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	0.575
PM7_COSMO_Area_square_ang	401.65
PM7_COSMO_Volue_cubic_ang	524.19
PM7_Electron_Affinity_ev	-0.575
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	10.185
PM7_Global_Hardness_ev	5.0925
PM7_Global_Softness_ev	0.19636720667648502
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-1.273125
PM7_Electrophilicity_ev	2.0037119538537063
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},5~{S})-5-hydroxy-2-[(~{E},3~{R})-3-hydroxy-4,4-dimethyl-oct-1-enyl]-3-oxo-cyclopentyl]hept-5-enoic acid
SMILES	C1(=O)CC(C(C1C=CC(C(C)(C)CCCC)O)CC=CCCCC(=O)O)O
Canonical_SMILES	CCCCC([C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)O)(C)C
InChI	1/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-18,20,23,25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-18,20,23,25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,18+,20-/m1/s1
AuxInfo	1/1/N:11,12,13,17,19,5,15,4,18,14,16,2,3,20,7,9,8,10,1,21,6,22,26,23,27,24,25/E:(2,3)(26,27)/F:11,12,13,17,19,5,15,4,18,14,16,2,3,20,7,9,8,10,1,21,6,22,26,23,27,25,24/E:(2,3)/rA:63cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1s2;s8;s7s9;;;;s4s9;s5;s6;s11;s15s16;s17;s19;s3;s12s13s20s21;d1;d6;s6;s10;s21;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s26;s27;/rC:;.8126,1.8174,0;1.8126,1.8164,0;-2.3452,3.5823,0;-2.0383,4.534,0;-4.7212,7.5008,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;6.2764,1.544,0;3.3152,4.413,0;1.9488,4.0483,0;-1.6745,2.8406,0;-2.709,5.2757,0;-4.0505,6.7591,0;5.4109,2.0448,0;-3.3797,6.0174,0;4.5454,2.5457,0;3.6798,3.0466,0;2.3134,2.6819,0;2.8143,3.5475,0;.5869,-.8097,0;-4.4142,8.4525,0;-5.6989,7.2908,0;-2.9071,.2411,0;3.179,2.1811,0;.563,2.2507,0;2.0621,1.3831,0;-2.8341,3.4773,0;-1.5494,4.639,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;6.026,1.1112,0;6.5268,1.9767,0;6.7092,1.2935,0;2.8824,4.6634,0;3.7479,4.1625,0;3.5656,4.8457,0;2.1992,4.4811,0;1.6984,3.6156,0;1.516,4.2988,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-3.6796,7.0944,0;-4.4213,6.4237,0;5.6613,2.4776,0;5.1604,1.6121,0;-3.7506,5.682,0;-3.0089,6.3528,0;4.7958,2.9785,0;4.2949,2.113,0;3.9303,3.4793,0;3.4294,2.6138,0;1.8807,2.9324,0;-6.0343,7.6616,0;-3.3114,.5353,0;3.1785,1.6811,0;
Duplicates	ChEBI186834
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186834.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186834.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186834.sdf