CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189255_s0 (103505)

Formula C₁₈H₂₈O₅

MW 324.42

InChIKey NAXMPIYZDKZMMN-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 8

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 1.18

logP 1.5844

PSA 97.99

MR 88.7592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.35935

PM7_Total_Energy_ev -4066.36692

PM7_Electronic_Energy_ev -32711.69218

PM7_Dipole_Debye 2.41233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 343.11

PM7_COSMO_Volue_cubic_ang 409.96

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 3.132228813559322

OPENEYE_Name (2~{E},4~{E})-5-[(1~{R},2~{R},3~{R},4~{S},4~{a}~{R},6~{R},8~{S},8~{a}~{R})-1,3,4-trihydroxy-2,6,8-trimethyl-decalin-1-yl]penta-2,4-dienoic acid

SMILES C(=CC(=O)O)C=CC1(C2C(CC(CC2C)C)C(C(C1C)O)O)O

Canonical_SMILES C[C@@H]1C[C@H](C)[C@@H]2[C@@H](C1)[C@H](O)[C@@H]([C@H]([C@@]2(O)/C=C/C=C/C(=O)O)C)O

InChI 1/C18H28O5/c1-10-8-11(2)15-13(9-10)17(22)16(21)12(3)18(15,23)7-5-4-6-14(19)20/h4-7,10-13,15-17,21-23H,8-9H2,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H28O5/c1-10-8-11(2)15-13(9-10)17(22)16(21)12(3)18(15,23)7-5-4-6-14(19)20/h4-7,10-13,15-17,21-23H,8-9H2,1-3H3,(H,19,20)/b6-4+,7-5+/t10-,11+,12-,13-,15-,16-,17+,18+/m1/s1

AuxInfo 1/1/N:16,17,18,1,3,2,4,7,6,10,11,12,8,5,9,14,13,15,19,20,22,21,23/E:(19,20)/F:16,17,18,1,3,2,4,7,6,10,11,12,8,5,9,14,13,15,20,19,22,21,23/rA:51cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;s6;s8;s6s7;s7s9;;s8;s12s13;s4s9s12;s10;s11;s12;d5;s5;s13;s14;s15;s1;s2;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;/rC:4.0277,-3.5461,0;3.6851,-4.4855,0;3.3853,-2.7796,0;3.7279,-1.8401,0;4.3274,-5.252,0;.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6038,-.4989,0;-1.7228,.6985,0;-.256,-1.8392,0;5.1981,.3067,0;5.3123,-5.0789,0;3.9848,-6.1915,0;1.4712,2.8487,0;4.0722,2.6523,0;1.4794,-1.8399,0;4.5201,-3.4595,0;3.1926,-4.5721,0;2.8929,-2.8662,0;4.2203,-1.7536,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;2.1697,.7573,0;1.3044,.2505,0;-.1728,1.4749,0;1.1888,-.8813,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;-1.6351,.2063,0;-2.2151,.6107,0;-1.8106,1.1907,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;5.1111,.7991,0;5.2851,-.1857,0;5.6905,.3937,0;4.306,-6.5747,0;1.6404,3.3192,0;4.5646,2.7391,0;1.6506,-2.3097,0;

Duplicates ChEBI189255_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189255_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189255_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189255_s0.sdf

Formula	C₁₈H₂₈O₅
MW	324.42
InChIKey	NAXMPIYZDKZMMN-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	8
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	1.18
logP	1.5844
PSA	97.99
MR	88.7592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.35935
PM7_Total_Energy_ev	-4066.36692
PM7_Electronic_Energy_ev	-32711.69218
PM7_Dipole_Debye	2.41233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	343.11
PM7_COSMO_Volue_cubic_ang	409.96
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	3.132228813559322
OPENEYE_Name	(2~{E},4~{E})-5-[(1~{R},2~{R},3~{R},4~{S},4~{a}~{R},6~{R},8~{S},8~{a}~{R})-1,3,4-trihydroxy-2,6,8-trimethyl-decalin-1-yl]penta-2,4-dienoic acid
SMILES	C(=CC(=O)O)C=CC1(C2C(CC(CC2C)C)C(C(C1C)O)O)O
Canonical_SMILES	C[C@@H]1C[C@H](C)[C@@H]2[C@@H](C1)[C@H](O)[C@@H]([C@H]([C@@]2(O)/C=C/C=C/C(=O)O)C)O
InChI	1/C18H28O5/c1-10-8-11(2)15-13(9-10)17(22)16(21)12(3)18(15,23)7-5-4-6-14(19)20/h4-7,10-13,15-17,21-23H,8-9H2,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H28O5/c1-10-8-11(2)15-13(9-10)17(22)16(21)12(3)18(15,23)7-5-4-6-14(19)20/h4-7,10-13,15-17,21-23H,8-9H2,1-3H3,(H,19,20)/b6-4+,7-5+/t10-,11+,12-,13-,15-,16-,17+,18+/m1/s1
AuxInfo	1/1/N:16,17,18,1,3,2,4,7,6,10,11,12,8,5,9,14,13,15,19,20,22,21,23/E:(19,20)/F:16,17,18,1,3,2,4,7,6,10,11,12,8,5,9,14,13,15,20,19,22,21,23/rA:51cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;s6;s8;s6s7;s7s9;;s8;s12s13;s4s9s12;s10;s11;s12;d5;s5;s13;s14;s15;s1;s2;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;/rC:4.0277,-3.5461,0;3.6851,-4.4855,0;3.3853,-2.7796,0;3.7279,-1.8401,0;4.3274,-5.252,0;.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6038,-.4989,0;-1.7228,.6985,0;-.256,-1.8392,0;5.1981,.3067,0;5.3123,-5.0789,0;3.9848,-6.1915,0;1.4712,2.8487,0;4.0722,2.6523,0;1.4794,-1.8399,0;4.5201,-3.4595,0;3.1926,-4.5721,0;2.8929,-2.8662,0;4.2203,-1.7536,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;2.1697,.7573,0;1.3044,.2505,0;-.1728,1.4749,0;1.1888,-.8813,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;-1.6351,.2063,0;-2.2151,.6107,0;-1.8106,1.1907,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;5.1111,.7991,0;5.2851,-.1857,0;5.6905,.3937,0;4.306,-6.5747,0;1.6404,3.3192,0;4.5646,2.7391,0;1.6506,-2.3097,0;
Duplicates	ChEBI189255_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189255_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189255_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189255_s0.sdf