CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193425_s0 (106766)

Formula C₁₇H₁₆O₅

MW 300.31

InChIKey GTJNJTZVMPKMRD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.5197

PSA 75.99

MR 80.0273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.99249

PM7_Total_Energy_ev -3780.3347

PM7_Electronic_Energy_ev -27667.77653

PM7_Dipole_Debye 2.12917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 298.7

PM7_COSMO_Volue_cubic_ang 342.15

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.761144746162928

OPENEYE_Name (2~{S})-2,5-dihydroxy-7-methoxy-8-methyl-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2(CC(=O)c3c(c(c(cc3O)OC)C)O2)O

Canonical_SMILES COc1cc(O)c2c(c1C)O[C@](CC2=O)(O)c1ccccc1

InChI 1/C17H16O5/c1-10-14(21-2)8-12(18)15-13(19)9-17(20,22-16(10)15)11-6-4-3-5-7-11/h3-8,18,20H,9H2,1-2H3

InChI_3D 1S/C17H16O5/c1-10-14(21-2)8-12(18)15-13(19)9-17(20,22-16(10)15)11-6-4-3-5-7-11/h3-8,18,20H,9H2,1-2H3/t17-/m0/s1

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,14,9,8,11,13,12,7,10,15,20,18,21,22,19/E:(4,5)(6,7)/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d7s9;d6s7;s6d9;s7;s13;s8s14;s9;;d13;s10s15;s11;s15;s12s17;s1;s2;s3;s4;s5;s6;s14;s14;s16;s16;s16;s17;s17;s17;s20;s21;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.2002,.6961,0;-1.5182,1.8762,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;5.3703,.2259,0;

Duplicates ChEBI193425_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193425_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193425_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193425_s0.sdf

Formula	C₁₇H₁₆O₅
MW	300.31
InChIKey	GTJNJTZVMPKMRD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.5197
PSA	75.99
MR	80.0273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.99249
PM7_Total_Energy_ev	-3780.3347
PM7_Electronic_Energy_ev	-27667.77653
PM7_Dipole_Debye	2.12917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	298.7
PM7_COSMO_Volue_cubic_ang	342.15
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.761144746162928
OPENEYE_Name	(2~{S})-2,5-dihydroxy-7-methoxy-8-methyl-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2(CC(=O)c3c(c(c(cc3O)OC)C)O2)O
Canonical_SMILES	COc1cc(O)c2c(c1C)O[C@](CC2=O)(O)c1ccccc1
InChI	1/C17H16O5/c1-10-14(21-2)8-12(18)15-13(19)9-17(20,22-16(10)15)11-6-4-3-5-7-11/h3-8,18,20H,9H2,1-2H3
InChI_3D	1S/C17H16O5/c1-10-14(21-2)8-12(18)15-13(19)9-17(20,22-16(10)15)11-6-4-3-5-7-11/h3-8,18,20H,9H2,1-2H3/t17-/m0/s1
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,14,9,8,11,13,12,7,10,15,20,18,21,22,19/E:(4,5)(6,7)/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d7s9;d6s7;s6d9;s7;s13;s8s14;s9;;d13;s10s15;s11;s15;s12s17;s1;s2;s3;s4;s5;s6;s14;s14;s16;s16;s16;s17;s17;s17;s20;s21;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.2002,.6961,0;-1.5182,1.8762,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;5.3703,.2259,0;
Duplicates	ChEBI193425_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193425_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193425_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193425_s0.sdf