CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193423_s0 (106764)

Formula C₁₅H₁₆O₇

MW 308.29

InChIKey IGIDNCMLNBKEQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -1.52

logP 1.0663

PSA 141.61

MR 78.8088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.86142

PM7_Total_Energy_ev -4125.32312

PM7_Electronic_Energy_ev -27511.85469

PM7_Dipole_Debye 4.19759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 308.31

PM7_COSMO_Volue_cubic_ang 343.97

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 2.4519670063076178

OPENEYE_Name 4-[(2~{R})-3-(3,4-dihydroxyphenyl)-2-hydroxy-propyl]benzene-1,2,3,5-tetrol

SMILES c1cc(c(cc1CC(Cc2c(cc(c(c2O)O)O)O)O)O)O

Canonical_SMILES O[C@@H](Cc1c(O)cc(c(c1O)O)O)Cc1ccc(c(c1)O)O

InChI 1/C15H16O7/c16-8(3-7-1-2-10(17)12(19)4-7)5-9-11(18)6-13(20)15(22)14(9)21/h1-2,4,6,8,16-22H,3,5H2

InChI_3D 1S/C15H16O7/c16-8(3-7-1-2-10(17)12(19)4-7)5-9-11(18)6-13(20)15(22)14(9)21/h1-2,4,6,8,16-22H,3,5H2/t8-/m1/s1

AuxInfo 1/0/N:1,2,13,3,14,4,5,15,6,7,9,8,10,11,12,22,16,18,17,19,20,21/rA:38cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;d4s6;s4;d6;d10s11;s5;s6;s13s14;s7;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;6.0637,-1.5075,0;.8675,.4975,0;4.3287,-1.5075,0;-.8675,1.5027,0;0,2.0104,0;5.1962,-1.01,0;6.0637,-2.5127,0;4.3287,-2.5127,0;5.1962,-3.0204,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;-1.735,2.0001,0;0,3.0104,0;5.1962,-.01,0;6.9312,-3.0102,0;3.4612,-3.0102,0;5.1962,-4.0204,0;3.0994,.3603,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.4963,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.3475,-.9377,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7632,.24,0;7.3635,-2.7589,0;3.4597,-3.5102,0;5.6292,-4.2704,0;2.85,.7937,0;

Duplicates ChEBI193423_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193423_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193423_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193423_s0.sdf

Formula	C₁₅H₁₆O₇
MW	308.29
InChIKey	IGIDNCMLNBKEQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-1.52
logP	1.0663
PSA	141.61
MR	78.8088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.86142
PM7_Total_Energy_ev	-4125.32312
PM7_Electronic_Energy_ev	-27511.85469
PM7_Dipole_Debye	4.19759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	308.31
PM7_COSMO_Volue_cubic_ang	343.97
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	2.4519670063076178
OPENEYE_Name	4-[(2~{R})-3-(3,4-dihydroxyphenyl)-2-hydroxy-propyl]benzene-1,2,3,5-tetrol
SMILES	c1cc(c(cc1CC(Cc2c(cc(c(c2O)O)O)O)O)O)O
Canonical_SMILES	O[C@@H](Cc1c(O)cc(c(c1O)O)O)Cc1ccc(c(c1)O)O
InChI	1/C15H16O7/c16-8(3-7-1-2-10(17)12(19)4-7)5-9-11(18)6-13(20)15(22)14(9)21/h1-2,4,6,8,16-22H,3,5H2
InChI_3D	1S/C15H16O7/c16-8(3-7-1-2-10(17)12(19)4-7)5-9-11(18)6-13(20)15(22)14(9)21/h1-2,4,6,8,16-22H,3,5H2/t8-/m1/s1
AuxInfo	1/0/N:1,2,13,3,14,4,5,15,6,7,9,8,10,11,12,22,16,18,17,19,20,21/rA:38cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;d4s6;s4;d6;d10s11;s5;s6;s13s14;s7;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;6.0637,-1.5075,0;.8675,.4975,0;4.3287,-1.5075,0;-.8675,1.5027,0;0,2.0104,0;5.1962,-1.01,0;6.0637,-2.5127,0;4.3287,-2.5127,0;5.1962,-3.0204,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;-1.735,2.0001,0;0,3.0104,0;5.1962,-.01,0;6.9312,-3.0102,0;3.4612,-3.0102,0;5.1962,-4.0204,0;3.0994,.3603,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.4963,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.3475,-.9377,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7632,.24,0;7.3635,-2.7589,0;3.4597,-3.5102,0;5.6292,-4.2704,0;2.85,.7937,0;
Duplicates	ChEBI193423_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193423_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193423_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193423_s0.sdf