CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185046 (99718)

Formula C₁₈H₁₄O₈

MW 358.3

InChIKey QAIQCPTUJVELPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 1.5468

PSA 112.27

MR 89.914

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.50135

PM7_Total_Energy_ev -4759.38893

PM7_Electronic_Energy_ev -34264.43528

PM7_Dipole_Debye 8.98424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev -2.419

PM7_COSMO_Area_square_ang 345.54

PM7_COSMO_Volue_cubic_ang 385.39

PM7_Electron_Affinity_ev 2.419

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 6.958

PM7_Global_Hardness_ev 3.479

PM7_Global_Softness_ev 0.2874389192296637

PM7_Chemical_Potential_ev -5.898

PM7_Electronigativity_ev 5.898

PM7_Back_Donation_Energy_ev -0.86975

PM7_Electrophilicity_ev 4.999483184823225

OPENEYE_Name 2-(5-hydroxy-7-methoxy-4-oxo-chromen-2-yl)-3,5-dimethoxy-1,4-benzoquinone

SMILES c1c2c(c(cc1OC)O)c(=O)cc(o2)C3=C(C(=O)C(=CC3=O)OC)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc(cc2=O)C1=C(OC)C(=O)C(=CC1=O)OC

InChI 1/C18H14O8/c1-23-8-4-9(19)15-10(20)6-13(26-12(15)5-8)16-11(21)7-14(24-2)17(22)18(16)25-3/h4-7,19H,1-3H3

InChI_3D 1S/C18H14O8/c1-23-8-4-9(19)15-10(20)6-13(26-12(15)5-8)16-11(21)7-14(24-2)17(22)18(16)25-3/h4-7,19H,1-3H3

AuxInfo 1/0/N:16,17,18,2,1,7,8,5,6,9,14,4,11,12,3,10,15,13,23,19,20,21,24,25,26,22/rA:40nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;;s3s7;;d7s10;d8;d10;s8s10;s12s13;;;;d9;d14;d15;s4s11;s6;s5s16;s12s17;s13s18;s1;s2;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;6.0796,1.4948,0;2.6026,-.5032,0;4.3446,1.5014,0;3.4774,1.0034,0;6.0834,2.5,0;4.3484,2.5066,0;5.2102,1.0006,0;5.2178,3.011,0;-1.732,1.0005,0;6.9595,3.9941,0;3.4836,4.0073,0;2.5998,-1.5032,0;5.2064,.0006,0;5.2216,4.011,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.9528,2.9942,0;3.4828,3.0073,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.5113,1.2425,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.4595,3.9975,0;7.4595,3.9908,0;6.9629,4.4941,0;3.9836,4.0069,0;2.9836,4.0077,0;3.484,4.5073,0;1.3004,-1.748,0;

Duplicates ChEBI185046

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185046.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185046.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185046.sdf

Formula	C₁₈H₁₄O₈
MW	358.3
InChIKey	QAIQCPTUJVELPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	1.5468
PSA	112.27
MR	89.914
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.50135
PM7_Total_Energy_ev	-4759.38893
PM7_Electronic_Energy_ev	-34264.43528
PM7_Dipole_Debye	8.98424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	-2.419
PM7_COSMO_Area_square_ang	345.54
PM7_COSMO_Volue_cubic_ang	385.39
PM7_Electron_Affinity_ev	2.419
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	6.958
PM7_Global_Hardness_ev	3.479
PM7_Global_Softness_ev	0.2874389192296637
PM7_Chemical_Potential_ev	-5.898
PM7_Electronigativity_ev	5.898
PM7_Back_Donation_Energy_ev	-0.86975
PM7_Electrophilicity_ev	4.999483184823225
OPENEYE_Name	2-(5-hydroxy-7-methoxy-4-oxo-chromen-2-yl)-3,5-dimethoxy-1,4-benzoquinone
SMILES	c1c2c(c(cc1OC)O)c(=O)cc(o2)C3=C(C(=O)C(=CC3=O)OC)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc(cc2=O)C1=C(OC)C(=O)C(=CC1=O)OC
InChI	1/C18H14O8/c1-23-8-4-9(19)15-10(20)6-13(26-12(15)5-8)16-11(21)7-14(24-2)17(22)18(16)25-3/h4-7,19H,1-3H3
InChI_3D	1S/C18H14O8/c1-23-8-4-9(19)15-10(20)6-13(26-12(15)5-8)16-11(21)7-14(24-2)17(22)18(16)25-3/h4-7,19H,1-3H3
AuxInfo	1/0/N:16,17,18,2,1,7,8,5,6,9,14,4,11,12,3,10,15,13,23,19,20,21,24,25,26,22/rA:40nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;;s3s7;;d7s10;d8;d10;s8s10;s12s13;;;;d9;d14;d15;s4s11;s6;s5s16;s12s17;s13s18;s1;s2;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;6.0796,1.4948,0;2.6026,-.5032,0;4.3446,1.5014,0;3.4774,1.0034,0;6.0834,2.5,0;4.3484,2.5066,0;5.2102,1.0006,0;5.2178,3.011,0;-1.732,1.0005,0;6.9595,3.9941,0;3.4836,4.0073,0;2.5998,-1.5032,0;5.2064,.0006,0;5.2216,4.011,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.9528,2.9942,0;3.4828,3.0073,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.5113,1.2425,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.4595,3.9975,0;7.4595,3.9908,0;6.9629,4.4941,0;3.9836,4.0069,0;2.9836,4.0077,0;3.484,4.5073,0;1.3004,-1.748,0;
Duplicates	ChEBI185046
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185046.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185046.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185046.sdf