CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191260 (105097)

Formula C₂₂H₃₈O₅

MW 382.54

InChIKey QQCOAAFKJZXJFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.5214

PSA 86.99

MR 109.614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.47164

PM7_Total_Energy_ev -4692.66226

PM7_Electronic_Energy_ev -41705.41514

PM7_Dipole_Debye 4.76171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev 0.863

PM7_COSMO_Area_square_ang 422.64

PM7_COSMO_Volue_cubic_ang 541.05

PM7_Electron_Affinity_ev -0.863

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 10.611

PM7_Global_Hardness_ev 5.3055

PM7_Global_Softness_ev 0.18848364904344547

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -1.326375

PM7_Electrophilicity_ev 1.859938389407219

OPENEYE_Name methyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxy-3-methyl-oct-1-enyl]cyclopentyl]hept-5-enoate

SMILES C(=CC(C)(CCCCC)O)C1C(C(CC1O)O)CC=CCCCC(=O)OC

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

InChI 1/C22H38O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h6,8,13,15,17-20,23-24,26H,4-5,7,9-12,14,16H2,1-3H3

InChI_3D 1S/C22H38O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h6,8,13,15,17-20,23-24,26H,4-5,7,9-12,14,16H2,1-3H3/b8-6-,15-13+/t17-,18-,19+,20-,22+/m1/s1

AuxInfo 1/0/N:11,12,13,17,19,4,15,3,18,20,14,16,1,21,2,6,8,7,10,9,5,22,25,24,23,26,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;;;s3s8;s4;s5;s11;s15s16;s17;s19;s20;s2s12s21;d5;s9;s10;s22;s5s13;s1;s2;s3;s4;s6;s6;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;s21;s24;s25;s26;/rC:.9778,-.2094,0;1.6481,.5327,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;-1.1113,-7.3007,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;3.6729,5.2125,0;2.4165,-.6545,0;-.0945,-8.7029,0;-.82,-1.7406,0;-1.4223,-4.3169,0;-1.215,-6.3061,0;3.4635,4.2346,0;-1.3186,-5.3115,0;3.2541,3.2568,0;3.0447,2.279,0;2.8353,1.3011,0;2.6259,.3233,0;-1.9208,-7.8878,0;1.1882,2.4666,0;-2.9071,.2411,0;3.6038,.1139,0;-.1981,-7.7083,0;1.1316,-.6852,0;1.4943,1.0085,0;-.2598,-2.939,0;-1.9825,-3.1185,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;4.1619,5.1078,0;3.184,5.3172,0;3.7776,5.7014,0;1.9276,-.5498,0;2.9054,-.7592,0;2.3118,-1.1434,0;.4028,-8.651,0;-.5918,-8.7547,0;-.0427,-9.2002,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.9249,-4.265,0;-1.9196,-4.3687,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;2.9746,4.3393,0;3.9524,4.1299,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;2.7652,3.3615,0;3.743,3.1521,0;2.5558,2.3837,0;3.5336,2.1743,0;2.3464,1.4058,0;3.3242,1.1964,0;.9387,2.8998,0;-3.3114,.5353,0;3.7575,-.3618,0;

Duplicates ChEBI191260

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191260.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191260.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191260.sdf

Formula	C₂₂H₃₈O₅
MW	382.54
InChIKey	QQCOAAFKJZXJFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.5214
PSA	86.99
MR	109.614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.47164
PM7_Total_Energy_ev	-4692.66226
PM7_Electronic_Energy_ev	-41705.41514
PM7_Dipole_Debye	4.76171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	0.863
PM7_COSMO_Area_square_ang	422.64
PM7_COSMO_Volue_cubic_ang	541.05
PM7_Electron_Affinity_ev	-0.863
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	10.611
PM7_Global_Hardness_ev	5.3055
PM7_Global_Softness_ev	0.18848364904344547
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-1.326375
PM7_Electrophilicity_ev	1.859938389407219
OPENEYE_Name	methyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxy-3-methyl-oct-1-enyl]cyclopentyl]hept-5-enoate
SMILES	C(=CC(C)(CCCCC)O)C1C(C(CC1O)O)CC=CCCCC(=O)OC
Canonical_SMILES	CCCCC[C@@](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)OC)O)(O)C
InChI	1/C22H38O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h6,8,13,15,17-20,23-24,26H,4-5,7,9-12,14,16H2,1-3H3
InChI_3D	1S/C22H38O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h6,8,13,15,17-20,23-24,26H,4-5,7,9-12,14,16H2,1-3H3/b8-6-,15-13+/t17-,18-,19+,20-,22+/m1/s1
AuxInfo	1/0/N:11,12,13,17,19,4,15,3,18,20,14,16,1,21,2,6,8,7,10,9,5,22,25,24,23,26,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;;;s3s8;s4;s5;s11;s15s16;s17;s19;s20;s2s12s21;d5;s9;s10;s22;s5s13;s1;s2;s3;s4;s6;s6;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;s21;s24;s25;s26;/rC:.9778,-.2094,0;1.6481,.5327,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;-1.1113,-7.3007,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;3.6729,5.2125,0;2.4165,-.6545,0;-.0945,-8.7029,0;-.82,-1.7406,0;-1.4223,-4.3169,0;-1.215,-6.3061,0;3.4635,4.2346,0;-1.3186,-5.3115,0;3.2541,3.2568,0;3.0447,2.279,0;2.8353,1.3011,0;2.6259,.3233,0;-1.9208,-7.8878,0;1.1882,2.4666,0;-2.9071,.2411,0;3.6038,.1139,0;-.1981,-7.7083,0;1.1316,-.6852,0;1.4943,1.0085,0;-.2598,-2.939,0;-1.9825,-3.1185,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;4.1619,5.1078,0;3.184,5.3172,0;3.7776,5.7014,0;1.9276,-.5498,0;2.9054,-.7592,0;2.3118,-1.1434,0;.4028,-8.651,0;-.5918,-8.7547,0;-.0427,-9.2002,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.9249,-4.265,0;-1.9196,-4.3687,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;2.9746,4.3393,0;3.9524,4.1299,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;2.7652,3.3615,0;3.743,3.1521,0;2.5558,2.3837,0;3.5336,2.1743,0;2.3464,1.4058,0;3.3242,1.1964,0;.9387,2.8998,0;-3.3114,.5353,0;3.7575,-.3618,0;
Duplicates	ChEBI191260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191260.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191260.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191260.sdf