CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186350 (100891)

Formula C₁₅H₁₄O₈

MW 322.27

InChIKey PONGJRZSHJPTOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.51

logP 0.9573

PSA 150.84

MR 78.3798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.19859

PM7_Total_Energy_ev -4392.96042

PM7_Electronic_Energy_ev -30008.44501

PM7_Dipole_Debye 2.94475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 302.52

PM7_COSMO_Volue_cubic_ang 336.7

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 2.523650278349268

OPENEYE_Name (2~{R},3~{S})-2-(3,4-dihydroxyphenyl)chromane-3,5,6,7,8-pentol

SMILES c1cc(c(cc1C2C(Cc3c(c(c(c(c3O)O)O)O)O2)O)O)O

Canonical_SMILES O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)c(O)c(c(c2O)O)O

InChI 1/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2

InChI_3D 1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14+/m0/s1

AuxInfo 1/0/N:1,2,3,13,4,5,7,8,15,9,11,12,10,14,6,17,18,23,19,21,22,20,16/rA:37cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s5;s4;s13s14;s6s14;s7;s8;s9;s10;s11;s12;s15;s1;s2;s3;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;.4345,2.7636,0;-.8646,-1.0013,0;-1.2998,1.2518,0;5.5207,-.0873,0;

Duplicates ChEBI186350

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186350.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186350.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186350.sdf

Formula	C₁₅H₁₄O₈
MW	322.27
InChIKey	PONGJRZSHJPTOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.51
logP	0.9573
PSA	150.84
MR	78.3798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.19859
PM7_Total_Energy_ev	-4392.96042
PM7_Electronic_Energy_ev	-30008.44501
PM7_Dipole_Debye	2.94475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	302.52
PM7_COSMO_Volue_cubic_ang	336.7
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	2.523650278349268
OPENEYE_Name	(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)chromane-3,5,6,7,8-pentol
SMILES	c1cc(c(cc1C2C(Cc3c(c(c(c(c3O)O)O)O)O2)O)O)O
Canonical_SMILES	O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)c(O)c(c(c2O)O)O
InChI	1/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2
InChI_3D	1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14+/m0/s1
AuxInfo	1/0/N:1,2,3,13,4,5,7,8,15,9,11,12,10,14,6,17,18,23,19,21,22,20,16/rA:37cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s5;s4;s13s14;s6s14;s7;s8;s9;s10;s11;s12;s15;s1;s2;s3;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;.4345,2.7636,0;-.8646,-1.0013,0;-1.2998,1.2518,0;5.5207,-.0873,0;
Duplicates	ChEBI186350
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186350.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186350.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186350.sdf