CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185412 (100043)

Formula C₁₆H₁₄O₆

MW 302.28

InChIKey OVDFVZLTXMMPDE-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 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 2.5185

PSA 96.22

MR 78.0625

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.48653

PM7_Total_Energy_ev -3925.32594

PM7_Electronic_Energy_ev -26386.60686

PM7_Dipole_Debye 2.40708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 302.67

PM7_COSMO_Volue_cubic_ang 329.03

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.0017047922717515

OPENEYE_Name (2~{S})-5,7,8-trihydroxy-2-(4-methoxyphenyl)chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)O)O)O2)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(O)c(cc2O)O

InChI 1/C16H14O6/c1-21-9-4-2-8(3-5-9)13-7-11(18)14-10(17)6-12(19)15(20)16(14)22-13/h2-6,13,17,19-20H,7H2,1H3

InChI_3D 1S/C16H14O6/c1-21-9-4-2-8(3-5-9)13-7-11(18)14-10(17)6-12(19)15(20)16(14)22-13/h2-6,13,17,19-20H,7H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,14,7,9,10,13,11,15,6,12,8,19,17,20,21,22,18/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d6;s3d4;d5s6;s5;s8d11;s6;s13;s7s14;;d13;s8s15;s10;s11;s12;s9s16;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s19;s20;s21;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.2184,5.536,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;

Duplicates ChEBI185412

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185412.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185412.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185412.sdf

Formula	C₁₆H₁₄O₆
MW	302.28
InChIKey	OVDFVZLTXMMPDE-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	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	2.5185
PSA	96.22
MR	78.0625
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.48653
PM7_Total_Energy_ev	-3925.32594
PM7_Electronic_Energy_ev	-26386.60686
PM7_Dipole_Debye	2.40708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	302.67
PM7_COSMO_Volue_cubic_ang	329.03
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.0017047922717515
OPENEYE_Name	(2~{S})-5,7,8-trihydroxy-2-(4-methoxyphenyl)chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)O)O)O2)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(O)c(cc2O)O
InChI	1/C16H14O6/c1-21-9-4-2-8(3-5-9)13-7-11(18)14-10(17)6-12(19)15(20)16(14)22-13/h2-6,13,17,19-20H,7H2,1H3
InChI_3D	1S/C16H14O6/c1-21-9-4-2-8(3-5-9)13-7-11(18)14-10(17)6-12(19)15(20)16(14)22-13/h2-6,13,17,19-20H,7H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,14,7,9,10,13,11,15,6,12,8,19,17,20,21,22,18/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d6;s3d4;d5s6;s5;s8d11;s6;s13;s7s14;;d13;s8s15;s10;s11;s12;s9s16;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s19;s20;s21;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.2184,5.536,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;
Duplicates	ChEBI185412
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185412.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185412.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185412.sdf