CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186359 (100896)

Formula C₁₆H₁₄O₇

MW 318.28

InChIKey IAFSGFVZGVPMIR-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 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 2.2241

PSA 116.45

MR 80.0855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.05822

PM7_Total_Energy_ev -4220.48545

PM7_Electronic_Energy_ev -28697.40513

PM7_Dipole_Debye 1.46177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 311.52

PM7_COSMO_Volue_cubic_ang 339.99

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 3.0685436226749334

OPENEYE_Name (2~{S})-5,7,8-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

SMILES c1cc(c(cc1C2CC(=O)c3c(c(c(cc3O)O)O)O2)O)OC

Canonical_SMILES COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)c(O)c(cc2O)O

InChI 1/C16H14O7/c1-22-12-3-2-7(4-8(12)17)13-6-10(19)14-9(18)5-11(20)15(21)16(14)23-13/h2-5,13,17-18,20-21H,6H2,1H3

InChI_3D 1S/C16H14O7/c1-22-12-3-2-7(4-8(12)17)13-6-10(19)14-9(18)5-11(20)15(21)16(14)23-13/h2-5,13,17-18,20-21H,6H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,14,6,9,10,13,11,8,15,5,12,7,19,20,17,21,22,23,18/rA:37cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d5;s2;s3d8;d4s5;s4;s7d11;s5;s13;s6s14;;d13;s7s15;s9;s10;s11;s12;s8s16;s1;s2;s3;s4;s14;s14;s15;s16;s16;s16;s19;s20;s21;s22;/rC:4.807,2.1146,0;5.1556,3.0519,0;3.179,2.7149,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5127,3.8246,0;3.5211,3.66,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.8474,4.9285,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.8815,4.4287,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.8613,4.7618,0;5.1268,1.7303,0;5.6485,3.136,0;2.6865,2.6286,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;5.9307,4.4355,0;5.764,5.4215,0;6.3404,5.0118,0;3.0544,4.8978,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;

Duplicates ChEBI186359

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186359.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186359.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186359.sdf

Formula	C₁₆H₁₄O₇
MW	318.28
InChIKey	IAFSGFVZGVPMIR-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	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	2.2241
PSA	116.45
MR	80.0855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.05822
PM7_Total_Energy_ev	-4220.48545
PM7_Electronic_Energy_ev	-28697.40513
PM7_Dipole_Debye	1.46177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	311.52
PM7_COSMO_Volue_cubic_ang	339.99
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	3.0685436226749334
OPENEYE_Name	(2~{S})-5,7,8-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(c(c(cc3O)O)O)O2)O)OC
Canonical_SMILES	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)c(O)c(cc2O)O
InChI	1/C16H14O7/c1-22-12-3-2-7(4-8(12)17)13-6-10(19)14-9(18)5-11(20)15(21)16(14)23-13/h2-5,13,17-18,20-21H,6H2,1H3
InChI_3D	1S/C16H14O7/c1-22-12-3-2-7(4-8(12)17)13-6-10(19)14-9(18)5-11(20)15(21)16(14)23-13/h2-5,13,17-18,20-21H,6H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,14,6,9,10,13,11,8,15,5,12,7,19,20,17,21,22,23,18/rA:37cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d5;s2;s3d8;d4s5;s4;s7d11;s5;s13;s6s14;;d13;s7s15;s9;s10;s11;s12;s8s16;s1;s2;s3;s4;s14;s14;s15;s16;s16;s16;s19;s20;s21;s22;/rC:4.807,2.1146,0;5.1556,3.0519,0;3.179,2.7149,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5127,3.8246,0;3.5211,3.66,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.8474,4.9285,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.8815,4.4287,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.8613,4.7618,0;5.1268,1.7303,0;5.6485,3.136,0;2.6865,2.6286,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;5.9307,4.4355,0;5.764,5.4215,0;6.3404,5.0118,0;3.0544,4.8978,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;
Duplicates	ChEBI186359
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186359.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186359.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186359.sdf