CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181970 (97294)

Formula C₁₅H₂₀O₇

MW 312.32

InChIKey JAFYVMQCMOZABG-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 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP -0.6237

PSA 116.45

MR 75.7477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.81737

PM7_Total_Energy_ev -4179.26265

PM7_Electronic_Energy_ev -30383.00528

PM7_Dipole_Debye 3.31707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -0.288

PM7_COSMO_Area_square_ang 314.57

PM7_COSMO_Volue_cubic_ang 365.65

PM7_Electron_Affinity_ev 0.288

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 9.105

PM7_Global_Hardness_ev 4.5525

PM7_Global_Softness_ev 0.21965952773201539

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -1.138125

PM7_Electrophilicity_ev 2.573359719934102

OPENEYE_Name 1-[2-methyl-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]ethanone

SMILES c1cc(c(c(c1)OC2C(C(C(C(O2)CO)O)O)O)C(=O)C)C

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cccc(c2C(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H20O7/c1-7-4-3-5-9(11(7)8(2)17)21-15-14(20)13(19)12(18)10(6-16)22-15/h3-5,10,12-16,18-20H,6H2,1-2H3

InChI_3D 1S/C15H20O7/c1-7-4-3-5-9(11(7)8(2)17)21-15-14(20)13(19)12(18)10(6-16)22-15/h3-5,10,12-16,18-20H,6H2,1-2H3/t10-,12-,13+,14-,15-/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,15,5,7,6,11,4,9,8,10,12,21,16,19,18,20,22,17/rA:42cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;s8;s9;s10;s5;s7;s11;d7;s11s12;s8;s9;s10;s15;s6s12;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;/rC:3.8369,2.0128,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.5424,3.7226,0;2.1987,2.6108,0;1.4361,4.9002,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8894,4.6604,0;1.7846,5.8375,0;-1.4725,3.1448,0;.4501,4.7333,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1574,1.6289,0;4.6727,3.037,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.4205,4.8339,0;4.3584,4.4869,0;4.063,5.1293,0;2.2533,5.6633,0;1.316,6.0118,0;1.9588,6.3062,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI181970

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181970.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181970.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181970.sdf

Formula	C₁₅H₂₀O₇
MW	312.32
InChIKey	JAFYVMQCMOZABG-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	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	-0.6237
PSA	116.45
MR	75.7477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.81737
PM7_Total_Energy_ev	-4179.26265
PM7_Electronic_Energy_ev	-30383.00528
PM7_Dipole_Debye	3.31707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-0.288
PM7_COSMO_Area_square_ang	314.57
PM7_COSMO_Volue_cubic_ang	365.65
PM7_Electron_Affinity_ev	0.288
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	9.105
PM7_Global_Hardness_ev	4.5525
PM7_Global_Softness_ev	0.21965952773201539
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-1.138125
PM7_Electrophilicity_ev	2.573359719934102
OPENEYE_Name	1-[2-methyl-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]ethanone
SMILES	c1cc(c(c(c1)OC2C(C(C(C(O2)CO)O)O)O)C(=O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cccc(c2C(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H20O7/c1-7-4-3-5-9(11(7)8(2)17)21-15-14(20)13(19)12(18)10(6-16)22-15/h3-5,10,12-16,18-20H,6H2,1-2H3
InChI_3D	1S/C15H20O7/c1-7-4-3-5-9(11(7)8(2)17)21-15-14(20)13(19)12(18)10(6-16)22-15/h3-5,10,12-16,18-20H,6H2,1-2H3/t10-,12-,13+,14-,15-/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,15,5,7,6,11,4,9,8,10,12,21,16,19,18,20,22,17/rA:42cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;s8;s9;s10;s5;s7;s11;d7;s11s12;s8;s9;s10;s15;s6s12;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;/rC:3.8369,2.0128,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.5424,3.7226,0;2.1987,2.6108,0;1.4361,4.9002,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8894,4.6604,0;1.7846,5.8375,0;-1.4725,3.1448,0;.4501,4.7333,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1574,1.6289,0;4.6727,3.037,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.4205,4.8339,0;4.3584,4.4869,0;4.063,5.1293,0;2.2533,5.6633,0;1.316,6.0118,0;1.9588,6.3062,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI181970
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181970.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181970.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181970.sdf