CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194073 (107411)

Formula C₁₆H₁₁O₆

MW 299.26

InChIKey VJJZJBUCDWKPLC-TUEIHJAHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.27468

PM7_Total_Energy_ev -3886.54463

PM7_Electronic_Energy_ev -25655.1168

PM7_Dipole_Debye 16.9153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.663

PM7_LUMO_Energy_ev 1.804

PM7_COSMO_Area_square_ang 294.2

PM7_COSMO_Volue_cubic_ang 320.36

PM7_Electron_Affinity_ev -1.804

PM7_Ionization_Energy_ev 4.663

PM7_Energy_Gap_ev 6.467

PM7_Global_Hardness_ev 3.2335

PM7_Global_Softness_ev 0.3092624091541673

PM7_Chemical_Potential_ev -1.4295

PM7_Electronigativity_ev 1.4295

PM7_Back_Donation_Energy_ev -0.808375

PM7_Electrophilicity_ev 0.31598426627493426

OPENEYE_Name 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-4-oxo-chromen-7-olate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)[O-])OC)O

Canonical_SMILES COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O

InChI 1/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3/p-1/fC16H11O6/h18h/q-1

InChI_3D 1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3

AuxInfo 1/1/N:16,1,2,3,4,6,5,7,11,9,12,10,8,14,13,15,20,17,21,18,22,19/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s5d8;s3d4;d6s8;s7;s8;d13s14;;s9;d14;s10s13;s11;s12;s15s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9563,3.5005,0;1.3004,-1.748,0;

Duplicates ChEBI194073

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194073.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194073.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194073.sdf

Formula	C₁₆H₁₁O₆
MW	299.26
InChIKey	VJJZJBUCDWKPLC-TUEIHJAHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.27468
PM7_Total_Energy_ev	-3886.54463
PM7_Electronic_Energy_ev	-25655.1168
PM7_Dipole_Debye	16.9153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.663
PM7_LUMO_Energy_ev	1.804
PM7_COSMO_Area_square_ang	294.2
PM7_COSMO_Volue_cubic_ang	320.36
PM7_Electron_Affinity_ev	-1.804
PM7_Ionization_Energy_ev	4.663
PM7_Energy_Gap_ev	6.467
PM7_Global_Hardness_ev	3.2335
PM7_Global_Softness_ev	0.3092624091541673
PM7_Chemical_Potential_ev	-1.4295
PM7_Electronigativity_ev	1.4295
PM7_Back_Donation_Energy_ev	-0.808375
PM7_Electrophilicity_ev	0.31598426627493426
OPENEYE_Name	5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-4-oxo-chromen-7-olate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)[O-])OC)O
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
InChI	1/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3/p-1/fC16H11O6/h18h/q-1
InChI_3D	1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
AuxInfo	1/1/N:16,1,2,3,4,6,5,7,11,9,12,10,8,14,13,15,20,17,21,18,22,19/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s5d8;s3d4;d6s8;s7;s8;d13s14;;s9;d14;s10s13;s11;s12;s15s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9563,3.5005,0;1.3004,-1.748,0;
Duplicates	ChEBI194073
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194073.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194073.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194073.sdf