CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193887 (107213)

Formula C₁₈H₁₆O₇

MW 344.32

InChIKey AFFPCVCSNRURHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.7015

PSA 95.2

MR 89.1438

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.61621

PM7_Total_Energy_ev -4490.68012

PM7_Electronic_Energy_ev -33063.28587

PM7_Dipole_Debye 2.00431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -1.366

PM7_COSMO_Area_square_ang 336.05

PM7_COSMO_Volue_cubic_ang 386.68

PM7_Electron_Affinity_ev 1.366

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -5.38

PM7_Electronigativity_ev 5.38

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 3.605430991529646

OPENEYE_Name 2-(1-hydroxy-4-oxo-cyclohexa-2,5-dien-1-yl)-5,6,7-trimethoxy-chromen-4-one

SMILES c1c2c(c(c(c1OC)OC)OC)c(=O)cc(o2)C3(C=CC(=O)C=C3)O

Canonical_SMILES COc1cc2oc(cc(=O)c2c(c1OC)OC)[C@]1(O)C=CC(=O)C=C1

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

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

AuxInfo 1/0/N:16,18,17,7,8,10,11,9,1,14,12,3,4,13,2,6,5,15,20,19,22,23,25,24,21/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;d7;d8;s2s9;d9;s7s8;s10s11s13;;;;d12;d14;s3s13;s15;s4s16;s5s17;s6s18;s1;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;4.6942,3.5837,0;6.3245,2.9896,0;3.4761,-.0036,0;4.3491,2.6451,0;5.9859,2.0432,0;2.6026,-.5032,0;3.4774,1.0034,0;5.6786,3.7599,0;4.995,1.8749,0;-1.732,1.0005,0;1.7329,-2.7483,0;-.8639,-1.5013,0;2.5998,-1.5032,0;6.0196,4.6999,0;2.6052,1.5109,0;5.5864,.2278,0;-.8675,1.5031,0;.8671,-2.2478,0;-.8653,-.5013,0;.8678,2.0138,0;4.373,3.9669,0;6.8167,3.0777,0;3.9084,-.2548,0;3.8566,2.5592,0;6.3072,1.6601,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.0785,.1389,0;

Duplicates ChEBI193887

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193887.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193887.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193887.sdf

Formula	C₁₈H₁₆O₇
MW	344.32
InChIKey	AFFPCVCSNRURHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.7015
PSA	95.2
MR	89.1438
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.61621
PM7_Total_Energy_ev	-4490.68012
PM7_Electronic_Energy_ev	-33063.28587
PM7_Dipole_Debye	2.00431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-1.366
PM7_COSMO_Area_square_ang	336.05
PM7_COSMO_Volue_cubic_ang	386.68
PM7_Electron_Affinity_ev	1.366
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-5.38
PM7_Electronigativity_ev	5.38
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	3.605430991529646
OPENEYE_Name	2-(1-hydroxy-4-oxo-cyclohexa-2,5-dien-1-yl)-5,6,7-trimethoxy-chromen-4-one
SMILES	c1c2c(c(c(c1OC)OC)OC)c(=O)cc(o2)C3(C=CC(=O)C=C3)O
Canonical_SMILES	COc1cc2oc(cc(=O)c2c(c1OC)OC)[C@]1(O)C=CC(=O)C=C1
InChI	1/C18H16O7/c1-22-13-9-12-15(17(24-3)16(13)23-2)11(20)8-14(25-12)18(21)6-4-10(19)5-7-18/h4-9,21H,1-3H3
InChI_3D	1S/C18H16O7/c1-22-13-9-12-15(17(24-3)16(13)23-2)11(20)8-14(25-12)18(21)6-4-10(19)5-7-18/h4-9,21H,1-3H3
AuxInfo	1/0/N:16,18,17,7,8,10,11,9,1,14,12,3,4,13,2,6,5,15,20,19,22,23,25,24,21/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;d7;d8;s2s9;d9;s7s8;s10s11s13;;;;d12;d14;s3s13;s15;s4s16;s5s17;s6s18;s1;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;4.6942,3.5837,0;6.3245,2.9896,0;3.4761,-.0036,0;4.3491,2.6451,0;5.9859,2.0432,0;2.6026,-.5032,0;3.4774,1.0034,0;5.6786,3.7599,0;4.995,1.8749,0;-1.732,1.0005,0;1.7329,-2.7483,0;-.8639,-1.5013,0;2.5998,-1.5032,0;6.0196,4.6999,0;2.6052,1.5109,0;5.5864,.2278,0;-.8675,1.5031,0;.8671,-2.2478,0;-.8653,-.5013,0;.8678,2.0138,0;4.373,3.9669,0;6.8167,3.0777,0;3.9084,-.2548,0;3.8566,2.5592,0;6.3072,1.6601,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.0785,.1389,0;
Duplicates	ChEBI193887
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193887.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193887.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193887.sdf