CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192815 (106339)

Formula C₁₆H₁₄O₆

MW 302.28

InChIKey NTPLIZCSFKSXCB-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 -194.21419

PM7_Total_Energy_ev -3925.26698

PM7_Electronic_Energy_ev -26414.98865

PM7_Dipole_Debye 6.17861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 302.74

PM7_COSMO_Volue_cubic_ang 330.03

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 2.824821419518378

OPENEYE_Name (2~{S})-5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(cc(c(c3O)O)OC)O2)O

Canonical_SMILES COc1cc2O[C@@H](CC(=O)c2c(c1O)O)c1ccc(cc1)O

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

InChI_3D 1S/C16H14O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-5,7,11,17,19-20H,6H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,14,5,7,9,13,15,8,10,6,12,11,19,17,21,20,22,18/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s6;s13;s7s14;;d13;s8s15;s9;s11;s12;s10s16;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;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8653,-.5013,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.5388,5.1521,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates ChEBI192815

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192815.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192815.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192815.sdf

Formula	C₁₆H₁₄O₆
MW	302.28
InChIKey	NTPLIZCSFKSXCB-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	-194.21419
PM7_Total_Energy_ev	-3925.26698
PM7_Electronic_Energy_ev	-26414.98865
PM7_Dipole_Debye	6.17861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	302.74
PM7_COSMO_Volue_cubic_ang	330.03
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	2.824821419518378
OPENEYE_Name	(2~{S})-5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(c(c3O)O)OC)O2)O
Canonical_SMILES	COc1cc2O[C@@H](CC(=O)c2c(c1O)O)c1ccc(cc1)O
InChI	1/C16H14O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-5,7,11,17,19-20H,6H2,1H3
InChI_3D	1S/C16H14O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-5,7,11,17,19-20H,6H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,14,5,7,9,13,15,8,10,6,12,11,19,17,21,20,22,18/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s6;s13;s7s14;;d13;s8s15;s9;s11;s12;s10s16;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;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8653,-.5013,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.5388,5.1521,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	ChEBI192815
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192815.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192815.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192815.sdf