CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16065 (5375)

Formula C₁₆H₁₈O₉

MW 354.31

InChIKey SGTCGCCQZOUMJJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.49

logP -1.0197

PSA 138.82

MR 83.1212

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.00218

PM7_Total_Energy_ev -4864.1719

PM7_Electronic_Energy_ev -35818.21222

PM7_Dipole_Debye 5.23173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev -1.425

PM7_COSMO_Area_square_ang 336.64

PM7_COSMO_Volue_cubic_ang 383.67

PM7_Electron_Affinity_ev 1.425

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -5.537

PM7_Electronigativity_ev 5.537

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 3.7279145184824904

OPENEYE_Name 6-methoxy-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one

SMILES c1c2c(cc(c1OC)OC3C(C(C(C(O3)CO)O)O)O)oc(=O)cc2

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3

InChI_3D 1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1

AuxInfo 1/0/N:15,7,8,1,2,16,3,4,5,6,13,9,11,10,12,14,23,17,21,20,22,25,18,24,19/rA:43cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;;s10;s10;s11;s12;;s13;d9;s4s9;s13s14;s10;s11;s12;s16;s6s14;s5s15;s1;s2;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;s22;s23;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-1.732,-.0025,0;-3.6317,1.763,0;4.3446,1.5014,0;2.6052,1.5109,0;-1.8595,2.3236,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-4.0132,2.0862,0;-3.2503,1.4397,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;

Duplicates ChEBI16065;ChEBI182227_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16065.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16065.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16065.sdf

Formula	C₁₆H₁₈O₉
MW	354.31
InChIKey	SGTCGCCQZOUMJJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.49
logP	-1.0197
PSA	138.82
MR	83.1212
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.00218
PM7_Total_Energy_ev	-4864.1719
PM7_Electronic_Energy_ev	-35818.21222
PM7_Dipole_Debye	5.23173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	-1.425
PM7_COSMO_Area_square_ang	336.64
PM7_COSMO_Volue_cubic_ang	383.67
PM7_Electron_Affinity_ev	1.425
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-5.537
PM7_Electronigativity_ev	5.537
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	3.7279145184824904
OPENEYE_Name	6-methoxy-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
SMILES	c1c2c(cc(c1OC)OC3C(C(C(C(O3)CO)O)O)O)oc(=O)cc2
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3
InChI_3D	1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
AuxInfo	1/0/N:15,7,8,1,2,16,3,4,5,6,13,9,11,10,12,14,23,17,21,20,22,25,18,24,19/rA:43cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;;s10;s10;s11;s12;;s13;d9;s4s9;s13s14;s10;s11;s12;s16;s6s14;s5s15;s1;s2;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;s22;s23;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-1.732,-.0025,0;-3.6317,1.763,0;4.3446,1.5014,0;2.6052,1.5109,0;-1.8595,2.3236,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-4.0132,2.0862,0;-3.2503,1.4397,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;
Duplicates	ChEBI16065;ChEBI182227_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16065.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16065.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16065.sdf