CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27588 (7702)

Formula C₁₅H₂₀O₇

MW 312.32

InChIKey CRVXJSNSTGEXDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP -1.1292

PSA 119.61

MR 76.647

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.06707

PM7_Total_Energy_ev -4178.26747

PM7_Electronic_Energy_ev -28698.40283

PM7_Dipole_Debye 3.26144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 331.99

PM7_COSMO_Volue_cubic_ang 362.07

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.738

PM7_Global_Hardness_ev 4.369

PM7_Global_Softness_ev 0.22888532845044632

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -1.09225

PM7_Electrophilicity_ev 2.2186322957198445

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[4-[(~{E})-3-hydroxyprop-1-enyl]phenoxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1C=CCO)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC/C=C/c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2

InChI_3D 1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1

AuxInfo 1/0/N:8,7,1,2,3,4,14,15,5,6,12,10,9,11,13,20,21,18,17,19,22,16/E:(3,4)(5,6)/rA:42cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;s9;s9;s10;s11;s8;s12;s12s13;s9;s10;s11;s14;s15;s6s13;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;5.1654,3.1219,0;5.5111,4.0602,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.4966,4.23,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.4821,4.3998,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;5.4853,2.7376,0;5.1912,4.4445,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.4117,4.7228,0;6.5815,3.7373,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;7.6549,4.869,0;-2.311,4.168,0;

Duplicates ChEBI27588

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27588.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27588.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27588.sdf

Formula	C₁₅H₂₀O₇
MW	312.32
InChIKey	CRVXJSNSTGEXDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	-1.1292
PSA	119.61
MR	76.647
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.06707
PM7_Total_Energy_ev	-4178.26747
PM7_Electronic_Energy_ev	-28698.40283
PM7_Dipole_Debye	3.26144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	331.99
PM7_COSMO_Volue_cubic_ang	362.07
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.738
PM7_Global_Hardness_ev	4.369
PM7_Global_Softness_ev	0.22888532845044632
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-1.09225
PM7_Electrophilicity_ev	2.2186322957198445
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[4-[(~{E})-3-hydroxyprop-1-enyl]phenoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1C=CCO)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC/C=C/c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2
InChI_3D	1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1
AuxInfo	1/0/N:8,7,1,2,3,4,14,15,5,6,12,10,9,11,13,20,21,18,17,19,22,16/E:(3,4)(5,6)/rA:42cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;s9;s9;s10;s11;s8;s12;s12s13;s9;s10;s11;s14;s15;s6s13;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;5.1654,3.1219,0;5.5111,4.0602,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.4966,4.23,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.4821,4.3998,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;5.4853,2.7376,0;5.1912,4.4445,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.4117,4.7228,0;6.5815,3.7373,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;7.6549,4.869,0;-2.311,4.168,0;
Duplicates	ChEBI27588
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27588.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27588.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27588.sdf