CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192756 (106304)

Formula C₁₈H₁₅O₇

MW 343.31

InChIKey KRFBMPVGAYGGJE-IHOLPRPNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.897

PSA 98.36

MR 91.442

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.45023

PM7_Total_Energy_ev -4480.3846

PM7_Electronic_Energy_ev -31933.13281

PM7_Dipole_Debye 16.22762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.246

PM7_LUMO_Energy_ev 1.718

PM7_COSMO_Area_square_ang 341.1

PM7_COSMO_Volue_cubic_ang 377

PM7_Electron_Affinity_ev -1.718

PM7_Ionization_Energy_ev 4.246

PM7_Energy_Gap_ev 5.964

PM7_Global_Hardness_ev 2.982

PM7_Global_Softness_ev 0.335345405767941

PM7_Chemical_Potential_ev -1.264

PM7_Electronigativity_ev 1.264

PM7_Back_Donation_Energy_ev -0.7455

PM7_Electrophilicity_ev 0.2678900067069081

OPENEYE_Name 5-hydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-olate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)[O-])OC)OC

Canonical_SMILES COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O

InChI 1/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3/p-1/fC18H15O7/h21h/q-1

InChI_3D 1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3

AuxInfo 1/1/N:16,18,17,1,2,3,4,13,5,9,15,14,6,10,7,8,12,11,20,22,19,23,25,24,21/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;d6;s3d4;s6;d7s8;s7d10;;s5d13;s6s13;;;;s7;d15;s8s14;s10;s9s16;s11s17;s12s18;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;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;.868,1.5138,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;1.7335,3.0141,0;-.8639,-1.5013,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;.8676,2.5138,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;1.4833,3.447,0;1.9837,2.5812,0;2.1664,3.2643,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;1.3004,-1.748,0;

Duplicates ChEBI192756

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192756.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192756.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192756.sdf

Formula	C₁₈H₁₅O₇
MW	343.31
InChIKey	KRFBMPVGAYGGJE-IHOLPRPNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.897
PSA	98.36
MR	91.442
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.45023
PM7_Total_Energy_ev	-4480.3846
PM7_Electronic_Energy_ev	-31933.13281
PM7_Dipole_Debye	16.22762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.246
PM7_LUMO_Energy_ev	1.718
PM7_COSMO_Area_square_ang	341.1
PM7_COSMO_Volue_cubic_ang	377
PM7_Electron_Affinity_ev	-1.718
PM7_Ionization_Energy_ev	4.246
PM7_Energy_Gap_ev	5.964
PM7_Global_Hardness_ev	2.982
PM7_Global_Softness_ev	0.335345405767941
PM7_Chemical_Potential_ev	-1.264
PM7_Electronigativity_ev	1.264
PM7_Back_Donation_Energy_ev	-0.7455
PM7_Electrophilicity_ev	0.2678900067069081
OPENEYE_Name	5-hydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-olate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)[O-])OC)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O
InChI	1/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3/p-1/fC18H15O7/h21h/q-1
InChI_3D	1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
AuxInfo	1/1/N:16,18,17,1,2,3,4,13,5,9,15,14,6,10,7,8,12,11,20,22,19,23,25,24,21/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;d6;s3d4;s6;d7s8;s7d10;;s5d13;s6s13;;;;s7;d15;s8s14;s10;s9s16;s11s17;s12s18;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;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;.868,1.5138,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;1.7335,3.0141,0;-.8639,-1.5013,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;.8676,2.5138,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;1.4833,3.447,0;1.9837,2.5812,0;2.1664,3.2643,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;1.3004,-1.748,0;
Duplicates	ChEBI192756
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192756.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192756.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192756.sdf