CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183525 (98339)

Formula C₂₀H₃₆O₄

MW 340.5

InChIKey QYBXRFWLQYXAPC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.9506

PSA 80.92

MR 99.8392

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.04481

PM7_Total_Energy_ev -4124.35919

PM7_Electronic_Energy_ev -34744.6924

PM7_Dipole_Debye 4.99131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev 0.666

PM7_COSMO_Area_square_ang 394.84

PM7_COSMO_Volue_cubic_ang 490.55

PM7_Electron_Affinity_ev -0.666

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 10.46

PM7_Global_Hardness_ev 5.23

PM7_Global_Softness_ev 0.19120458891013384

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -1.3075

PM7_Electrophilicity_ev 1.9914049713193116

OPENEYE_Name (1~{R},3~{S},4~{R},5~{R})-4-[(~{Z})-7-hydroxyhept-2-enyl]-5-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol

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

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

InChI 1/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h5,8,12-13,16-24H,2-4,6-7,9-11,14-15H2,1H3

InChI_3D 1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h5,8,12-13,16-24H,2-4,6-7,9-11,14-15H2,1H3/b8-5-,13-12+/t16-,17+,18+,19-,20+/m0/s1

AuxInfo 1/0/N:10,13,15,12,4,14,16,3,17,18,11,2,1,19,5,20,7,6,9,8,23,24,22,21/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;s6;s5s6;s5s7;;s3s7;s4;s10;s12;s13;s15;s14;s16;s17;s2s18;s8;s9;s19;s20;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.8857,-2.5744,0;-.82,-1.7406,0;-1.4223,-4.3169,0;6.9079,-2.365,0;-1.3186,-5.3115,0;5.9301,-2.1556,0;4.9523,-1.9462,0;-1.215,-6.3061,0;3.9744,-1.7368,0;-1.1113,-7.3007,0;2.9966,-1.5274,0;1.1882,2.4666,0;-2.9071,.2411,0;-1.0077,-8.2953,0;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;7.781,-3.0633,0;7.9904,-2.0855,0;8.3747,-2.6791,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.9249,-4.265,0;-1.9196,-4.3687,0;7.0126,-1.8761,0;6.8032,-2.8539,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;6.0348,-1.6667,0;5.8254,-2.6445,0;5.057,-1.4573,0;4.8476,-2.4351,0;-.7177,-6.2543,0;-1.7123,-6.3579,0;4.0791,-1.2479,0;3.8697,-2.2257,0;-.614,-7.2489,0;-1.6086,-7.3525,0;3.1013,-1.0385,0;1.6882,2.4661,0;-3.3114,.5353,0;-.5511,-8.4991,0;2.3114,-2.659,0;

Duplicates ChEBI183525

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183525.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183525.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183525.sdf

Formula	C₂₀H₃₆O₄
MW	340.5
InChIKey	QYBXRFWLQYXAPC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.9506
PSA	80.92
MR	99.8392
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.04481
PM7_Total_Energy_ev	-4124.35919
PM7_Electronic_Energy_ev	-34744.6924
PM7_Dipole_Debye	4.99131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	0.666
PM7_COSMO_Area_square_ang	394.84
PM7_COSMO_Volue_cubic_ang	490.55
PM7_Electron_Affinity_ev	-0.666
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	10.46
PM7_Global_Hardness_ev	5.23
PM7_Global_Softness_ev	0.19120458891013384
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-1.3075
PM7_Electrophilicity_ev	1.9914049713193116
OPENEYE_Name	(1~{R},3~{S},4~{R},5~{R})-4-[(~{Z})-7-hydroxyhept-2-enyl]-5-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
SMILES	C(=CC(CCCCC)O)C1C(C(CC1O)O)CC=CCCCCO
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCCO)O)O
InChI	1/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h5,8,12-13,16-24H,2-4,6-7,9-11,14-15H2,1H3
InChI_3D	1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h5,8,12-13,16-24H,2-4,6-7,9-11,14-15H2,1H3/b8-5-,13-12+/t16-,17+,18+,19-,20+/m0/s1
AuxInfo	1/0/N:10,13,15,12,4,14,16,3,17,18,11,2,1,19,5,20,7,6,9,8,23,24,22,21/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;s6;s5s6;s5s7;;s3s7;s4;s10;s12;s13;s15;s14;s16;s17;s2s18;s8;s9;s19;s20;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.8857,-2.5744,0;-.82,-1.7406,0;-1.4223,-4.3169,0;6.9079,-2.365,0;-1.3186,-5.3115,0;5.9301,-2.1556,0;4.9523,-1.9462,0;-1.215,-6.3061,0;3.9744,-1.7368,0;-1.1113,-7.3007,0;2.9966,-1.5274,0;1.1882,2.4666,0;-2.9071,.2411,0;-1.0077,-8.2953,0;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;7.781,-3.0633,0;7.9904,-2.0855,0;8.3747,-2.6791,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.9249,-4.265,0;-1.9196,-4.3687,0;7.0126,-1.8761,0;6.8032,-2.8539,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;6.0348,-1.6667,0;5.8254,-2.6445,0;5.057,-1.4573,0;4.8476,-2.4351,0;-.7177,-6.2543,0;-1.7123,-6.3579,0;4.0791,-1.2479,0;3.8697,-2.2257,0;-.614,-7.2489,0;-1.6086,-7.3525,0;3.1013,-1.0385,0;1.6882,2.4661,0;-3.3114,.5353,0;-.5511,-8.4991,0;2.3114,-2.659,0;
Duplicates	ChEBI183525
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183525.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183525.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183525.sdf