CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11412 (4803)

Formula C₁₅H₁₄O₇

MW 306.27

InChIKey SBZWTSHAFILOTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -1.01

logP 1.037

PSA 130.61

MR 75.4956

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.92589

PM7_Total_Energy_ev -4098.1903

PM7_Electronic_Energy_ev -27737.87984

PM7_Dipole_Debye 3.82404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 295.82

PM7_COSMO_Volue_cubic_ang 327.23

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 2.460047903490279

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

SMILES c1cc(c(cc1C2C(C(c3c(cc(cc3O)O)O2)O)O)O)O

Canonical_SMILES Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H]([C@H](c2c(c1)O)O)O

InChI 1/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H

InChI_3D 1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1

AuxInfo 1/0/N:1,2,3,5,4,6,11,9,10,12,8,7,14,15,13,19,17,18,20,21,22,16/rA:36cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;s13s14;s8s13;s9;s10;s11;s12;s14;s15;s1;s2;s3;s4;s5;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7232,-1.8474,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.5507,-2.3167,0;5.5207,-.0873,0;

Duplicates ChEBI11412;ChEBI15758_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11412.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11412.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11412.sdf

Formula	C₁₅H₁₄O₇
MW	306.27
InChIKey	SBZWTSHAFILOTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-1.01
logP	1.037
PSA	130.61
MR	75.4956
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.92589
PM7_Total_Energy_ev	-4098.1903
PM7_Electronic_Energy_ev	-27737.87984
PM7_Dipole_Debye	3.82404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	295.82
PM7_COSMO_Volue_cubic_ang	327.23
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	2.460047903490279
OPENEYE_Name	(2~{R},3~{S},4~{S})-2-(3,4-dihydroxyphenyl)chromane-3,4,5,7-tetrol
SMILES	c1cc(c(cc1C2C(C(c3c(cc(cc3O)O)O2)O)O)O)O
Canonical_SMILES	Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H]([C@H](c2c(c1)O)O)O
InChI	1/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H
InChI_3D	1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1
AuxInfo	1/0/N:1,2,3,5,4,6,11,9,10,12,8,7,14,15,13,19,17,18,20,21,22,16/rA:36cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;s13s14;s8s13;s9;s10;s11;s12;s14;s15;s1;s2;s3;s4;s5;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7232,-1.8474,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.5507,-2.3167,0;5.5207,-.0873,0;
Duplicates	ChEBI11412;ChEBI15758_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11412.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11412.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11412.sdf