CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3403 (1232)

Formula C₂₁H₃₆O₅

MW 368.51

InChIKey DLJKPYFALUEJCK-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 6

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 2.08

logP 3.433

PSA 97.99

MR 105.294

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.69552

PM7_Total_Energy_ev -4543.11333

PM7_Electronic_Energy_ev -40815.82895

PM7_Dipole_Debye 5.65423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev 0.619

PM7_COSMO_Area_square_ang 388.48

PM7_COSMO_Volue_cubic_ang 510.07

PM7_Electron_Affinity_ev -0.619

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 10.162

PM7_Global_Hardness_ev 5.081

PM7_Global_Softness_ev 0.19681165124975397

PM7_Chemical_Potential_ev -4.462

PM7_Electronigativity_ev 4.462

PM7_Back_Donation_Energy_ev -1.27025

PM7_Electrophilicity_ev 1.9592052745522535

OPENEYE_Name (~{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-enoic acid

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

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

InChI 1/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1

AuxInfo 1/1/N:11,12,16,18,4,14,3,17,19,13,15,1,20,2,6,8,7,10,9,5,21,25,24,22,23,26/E:(24,25)/F:11,12,16,18,4,14,3,17,19,13,15,1,20,2,6,8,7,10,9,5,21,25,24,23,22,26/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;;s3s8;s4;s5;s11;s14s15;s16;s18;s19;s2s12s20;d5;s5;s9;s10;s21;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;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;-.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;-.1981,-7.7083,0;1.1882,2.4666,0;-2.9071,.2411,0;3.6038,.1139,0;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;-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;-.1463,-8.2056,0;.9387,2.8998,0;-3.3114,.5353,0;3.7575,-.3618,0;

Duplicates ChEBI3403;ChEBI186036

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3403.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3403.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3403.sdf

Formula	C₂₁H₃₆O₅
MW	368.51
InChIKey	DLJKPYFALUEJCK-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	6
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	2.08
logP	3.433
PSA	97.99
MR	105.294
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.69552
PM7_Total_Energy_ev	-4543.11333
PM7_Electronic_Energy_ev	-40815.82895
PM7_Dipole_Debye	5.65423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	0.619
PM7_COSMO_Area_square_ang	388.48
PM7_COSMO_Volue_cubic_ang	510.07
PM7_Electron_Affinity_ev	-0.619
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	10.162
PM7_Global_Hardness_ev	5.081
PM7_Global_Softness_ev	0.19681165124975397
PM7_Chemical_Potential_ev	-4.462
PM7_Electronigativity_ev	4.462
PM7_Back_Donation_Energy_ev	-1.27025
PM7_Electrophilicity_ev	1.9592052745522535
OPENEYE_Name	(~{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-enoic acid
SMILES	C(=CC(C)(CCCCC)O)C1C(C(CC1O)O)CC=CCCCC(=O)O
Canonical_SMILES	CCCCC[C@@](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)(O)C
InChI	1/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1
AuxInfo	1/1/N:11,12,16,18,4,14,3,17,19,13,15,1,20,2,6,8,7,10,9,5,21,25,24,22,23,26/E:(24,25)/F:11,12,16,18,4,14,3,17,19,13,15,1,20,2,6,8,7,10,9,5,21,25,24,23,22,26/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;;s3s8;s4;s5;s11;s14s15;s16;s18;s19;s2s12s20;d5;s5;s9;s10;s21;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;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;-.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;-.1981,-7.7083,0;1.1882,2.4666,0;-2.9071,.2411,0;3.6038,.1139,0;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;-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;-.1463,-8.2056,0;.9387,2.8998,0;-3.3114,.5353,0;3.7575,-.3618,0;
Duplicates	ChEBI3403;ChEBI186036
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3403.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3403.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3403.sdf