CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186979 (101444)

Formula C₂₂H₃₈O₅

MW 382.54

InChIKey XSDVSOQSNGGUFY-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.8231

PSA 97.99

MR 110.063

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.42252

PM7_Total_Energy_ev -4693.02729

PM7_Electronic_Energy_ev -42405.65085

PM7_Dipole_Debye 5.92558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev 0.63

PM7_COSMO_Area_square_ang 414

PM7_COSMO_Volue_cubic_ang 534.28

PM7_Electron_Affinity_ev -0.63

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 10.34

PM7_Global_Hardness_ev 5.17

PM7_Global_Softness_ev 0.19342359767891681

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -1.2925

PM7_Electrophilicity_ev 1.993384912959381

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxydec-1-enyl]cyclopentyl]hept-5-enoic acid

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

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

InChI 1/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1

AuxInfo 1/1/N:11,15,17,18,19,4,13,20,3,16,21,12,14,2,1,6,22,8,7,10,9,5,27,26,25,23,24/E:(26,27)/F:11,15,17,18,19,4,13,20,3,16,21,12,14,2,1,6,22,8,7,10,9,5,27,26,25,24,23/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3s8;s4;s5;s11;s13s14;s15;s17;s18;s19;s20;s2s21;d5;s5;s9;s10;s22;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s27;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-.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;9.8414,-2.9932,0;-.82,-1.7406,0;-1.4223,-4.3169,0;-1.215,-6.3061,0;8.8636,-2.7838,0;-1.3186,-5.3115,0;7.8857,-2.5744,0;6.9079,-2.365,0;5.9301,-2.1556,0;4.9523,-1.9462,0;3.9744,-1.7368,0;2.9966,-1.5274,0;-1.9208,-7.8878,0;-.1981,-7.7083,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-.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;9.7367,-3.4821,0;9.9461,-2.5043,0;10.3303,-3.0979,0;-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;8.9683,-2.2949,0;8.7589,-3.2727,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;7.9904,-2.0855,0;7.781,-3.0633,0;7.0126,-1.8761,0;6.8032,-2.8539,0;6.0348,-1.6667,0;5.8254,-2.6445,0;5.057,-1.4573,0;4.8476,-2.4351,0;4.0791,-1.2479,0;3.8697,-2.2257,0;3.1013,-1.0385,0;-.1463,-8.2056,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;

Duplicates ChEBI186979

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186979.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186979.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186979.sdf

Formula	C₂₂H₃₈O₅
MW	382.54
InChIKey	XSDVSOQSNGGUFY-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.8231
PSA	97.99
MR	110.063
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.42252
PM7_Total_Energy_ev	-4693.02729
PM7_Electronic_Energy_ev	-42405.65085
PM7_Dipole_Debye	5.92558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	0.63
PM7_COSMO_Area_square_ang	414
PM7_COSMO_Volue_cubic_ang	534.28
PM7_Electron_Affinity_ev	-0.63
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	10.34
PM7_Global_Hardness_ev	5.17
PM7_Global_Softness_ev	0.19342359767891681
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-1.2925
PM7_Electrophilicity_ev	1.993384912959381
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxydec-1-enyl]cyclopentyl]hept-5-enoic acid
SMILES	C(=CC(CCCCCCC)O)C1C(C(CC1O)O)CC=CCCCC(=O)O
Canonical_SMILES	CCCCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)O
InChI	1/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1
AuxInfo	1/1/N:11,15,17,18,19,4,13,20,3,16,21,12,14,2,1,6,22,8,7,10,9,5,27,26,25,23,24/E:(26,27)/F:11,15,17,18,19,4,13,20,3,16,21,12,14,2,1,6,22,8,7,10,9,5,27,26,25,24,23/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3s8;s4;s5;s11;s13s14;s15;s17;s18;s19;s20;s2s21;d5;s5;s9;s10;s22;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s27;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-.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;9.8414,-2.9932,0;-.82,-1.7406,0;-1.4223,-4.3169,0;-1.215,-6.3061,0;8.8636,-2.7838,0;-1.3186,-5.3115,0;7.8857,-2.5744,0;6.9079,-2.365,0;5.9301,-2.1556,0;4.9523,-1.9462,0;3.9744,-1.7368,0;2.9966,-1.5274,0;-1.9208,-7.8878,0;-.1981,-7.7083,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-.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;9.7367,-3.4821,0;9.9461,-2.5043,0;10.3303,-3.0979,0;-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;8.9683,-2.2949,0;8.7589,-3.2727,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;7.9904,-2.0855,0;7.781,-3.0633,0;7.0126,-1.8761,0;6.8032,-2.8539,0;6.0348,-1.6667,0;5.8254,-2.6445,0;5.057,-1.4573,0;4.8476,-2.4351,0;4.0791,-1.2479,0;3.8697,-2.2257,0;3.1013,-1.0385,0;-.1463,-8.2056,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0;
Duplicates	ChEBI186979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186979.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186979.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186979.sdf