CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188727 (103025)

Formula C₁₅H₂₆O₅

MW 286.37

InChIKey VWXUUZVSNYABJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP -0.1952

PSA 101.15

MR 75.104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.58811

PM7_Total_Energy_ev -3670.18208

PM7_Electronic_Energy_ev -29147.50098

PM7_Dipole_Debye 2.48163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.065

PM7_LUMO_Energy_ev 0.474

PM7_COSMO_Area_square_ang 283.95

PM7_COSMO_Volue_cubic_ang 354.53

PM7_Electron_Affinity_ev -0.474

PM7_Ionization_Energy_ev 10.065

PM7_Energy_Gap_ev 10.539

PM7_Global_Hardness_ev 5.2695

PM7_Global_Softness_ev 0.18977132555270898

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -1.317375

PM7_Electrophilicity_ev 2.18206853116994

OPENEYE_Name (1~{S},2~{R},3~{S},4~{a}~{R},6~{R},8~{S},8~{a}~{R})-2-[1-(hydroxymethyl)vinyl]-8,8~{a}-dimethyl-decalin-1,2,3,6-tetrol

SMILES C=C(C1(C(CC2CC(CC(C2(C1O)C)C)O)O)O)CO

Canonical_SMILES OCC(=C)[C@@]1(O)[C@@H](O)C[C@@H]2[C@@]([C@@H]1O)(C)[C@@H](C)C[C@H](C2)O

InChI 1/C15H26O5/c1-8-4-11(17)5-10-6-12(18)15(20,9(2)7-16)13(19)14(8,10)3/h8,10-13,16-20H,2,4-7H2,1,3H3

InChI_3D 1S/C15H26O5/c1-8-4-11(17)5-10-6-12(18)15(20,9(2)7-16)13(19)14(8,10)3/h8,10-13,16-20H,2,4-7H2,1,3H3/t8-,10+,11+,12-,13-,14+,15+/m0/s1

AuxInfo 1/0/N:13,1,14,5,3,4,15,7,2,6,8,9,10,12,11,20,16,17,18,19/rA:46cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3s4;s5;s3s5;s4;;s2s9s10;s6s7s10;s7;s12;s2;s8;s9;s10;s11;s15;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:5.5397,-.2344,0;5.1971,.7051,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;1.7371,0,0;.8679,1.5135,0;;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;-.2596,2.8519,0;2.6037,.5089,0;5.8394,1.4715,0;-.5954,-1.6456,0;4.0724,-1.6426,0;1.4712,2.8487,0;4.0722,2.6523,0;6.4817,2.2379,0;6.0321,-.3209,0;5.2185,-.6176,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9179,0;-.1728,1.4749,0;1.3044,.2505,0;1.19,1.8959,0;-.4925,.0864,0;3.9672,.0892,0;2.922,1.8959,0;-.642,2.5298,0;.1228,3.174,0;-.5817,3.2343,0;2.3553,.075,0;2.8521,.9428,0;3.0376,.2605,0;5.4562,1.7927,0;6.2226,1.1503,0;-1.0877,-1.7333,0;3.7508,-2.0254,0;1.6404,3.3192,0;3.7508,3.0354,0;6.3104,2.7077,0;

Duplicates ChEBI188727

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188727.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188727.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188727.sdf

Formula	C₁₅H₂₆O₅
MW	286.37
InChIKey	VWXUUZVSNYABJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	-0.1952
PSA	101.15
MR	75.104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.58811
PM7_Total_Energy_ev	-3670.18208
PM7_Electronic_Energy_ev	-29147.50098
PM7_Dipole_Debye	2.48163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.065
PM7_LUMO_Energy_ev	0.474
PM7_COSMO_Area_square_ang	283.95
PM7_COSMO_Volue_cubic_ang	354.53
PM7_Electron_Affinity_ev	-0.474
PM7_Ionization_Energy_ev	10.065
PM7_Energy_Gap_ev	10.539
PM7_Global_Hardness_ev	5.2695
PM7_Global_Softness_ev	0.18977132555270898
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-1.317375
PM7_Electrophilicity_ev	2.18206853116994
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{a}~{R},6~{R},8~{S},8~{a}~{R})-2-[1-(hydroxymethyl)vinyl]-8,8~{a}-dimethyl-decalin-1,2,3,6-tetrol
SMILES	C=C(C1(C(CC2CC(CC(C2(C1O)C)C)O)O)O)CO
Canonical_SMILES	OCC(=C)[C@@]1(O)[C@@H](O)C[C@@H]2[C@@]([C@@H]1O)(C)[C@@H](C)C[C@H](C2)O
InChI	1/C15H26O5/c1-8-4-11(17)5-10-6-12(18)15(20,9(2)7-16)13(19)14(8,10)3/h8,10-13,16-20H,2,4-7H2,1,3H3
InChI_3D	1S/C15H26O5/c1-8-4-11(17)5-10-6-12(18)15(20,9(2)7-16)13(19)14(8,10)3/h8,10-13,16-20H,2,4-7H2,1,3H3/t8-,10+,11+,12-,13-,14+,15+/m0/s1
AuxInfo	1/0/N:13,1,14,5,3,4,15,7,2,6,8,9,10,12,11,20,16,17,18,19/rA:46cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3s4;s5;s3s5;s4;;s2s9s10;s6s7s10;s7;s12;s2;s8;s9;s10;s11;s15;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:5.5397,-.2344,0;5.1971,.7051,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;1.7371,0,0;.8679,1.5135,0;;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;-.2596,2.8519,0;2.6037,.5089,0;5.8394,1.4715,0;-.5954,-1.6456,0;4.0724,-1.6426,0;1.4712,2.8487,0;4.0722,2.6523,0;6.4817,2.2379,0;6.0321,-.3209,0;5.2185,-.6176,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9179,0;-.1728,1.4749,0;1.3044,.2505,0;1.19,1.8959,0;-.4925,.0864,0;3.9672,.0892,0;2.922,1.8959,0;-.642,2.5298,0;.1228,3.174,0;-.5817,3.2343,0;2.3553,.075,0;2.8521,.9428,0;3.0376,.2605,0;5.4562,1.7927,0;6.2226,1.1503,0;-1.0877,-1.7333,0;3.7508,-2.0254,0;1.6404,3.3192,0;3.7508,3.0354,0;6.3104,2.7077,0;
Duplicates	ChEBI188727
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188727.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188727.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188727.sdf