CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186258 (100802)

Formula C₁₈H₁₄O₉

MW 374.3

InChIKey ATGKLATVDOAAOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 2.2163

PSA 146.66

MR 94.003

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.58524

PM7_Total_Energy_ev -5056.3214

PM7_Electronic_Energy_ev -37468.84858

PM7_Dipole_Debye 3.5473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 346.62

PM7_COSMO_Volue_cubic_ang 397.16

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.240295308895155

OPENEYE_Name [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4-oxo-chromen-8-yl] acetate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC(=O)C)O)O)O

Canonical_SMILES COc1cc(O)c2c(c1OC(=O)C)oc(c(c2=O)O)c1ccc(c(c1)O)O

InChI 1/C18H14O9/c1-7(19)26-17-12(25-2)6-11(22)13-14(23)15(24)16(27-18(13)17)8-3-4-9(20)10(21)5-8/h3-6,20-22,24H,1-2H3

InChI_3D 1S/C18H14O9/c1-7(19)26-17-12(25-2)6-11(22)13-14(23)15(24)16(27-18(13)17)8-3-4-9(20)10(21)5-8/h3-6,20-22,24H,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,16,5,8,9,10,11,6,14,15,13,12,7,20,22,23,24,19,25,27,26,21/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;s16;;d14;d16;s7s13;s8;s9;s10;s15;s12s16;s11s18;s1;s2;s3;s4;s17;s17;s17;s18;s18;s18;s22;s23;s24;s25;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0012,3.7635,0;.0008,4.7635,0;-2.3827,1.3736,0;2.5998,-1.5032,0;-.8647,3.2632,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;4.3408,-.5059,0;.8674,3.2638,0;-1.5182,1.8762,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;-.4992,4.7633,0;.0007,5.2635,0;.5008,4.7637,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI186258

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186258.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186258.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186258.sdf

Formula	C₁₈H₁₄O₉
MW	374.3
InChIKey	ATGKLATVDOAAOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	2.2163
PSA	146.66
MR	94.003
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.58524
PM7_Total_Energy_ev	-5056.3214
PM7_Electronic_Energy_ev	-37468.84858
PM7_Dipole_Debye	3.5473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	346.62
PM7_COSMO_Volue_cubic_ang	397.16
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.240295308895155
OPENEYE_Name	[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4-oxo-chromen-8-yl] acetate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC(=O)C)O)O)O
Canonical_SMILES	COc1cc(O)c2c(c1OC(=O)C)oc(c(c2=O)O)c1ccc(c(c1)O)O
InChI	1/C18H14O9/c1-7(19)26-17-12(25-2)6-11(22)13-14(23)15(24)16(27-18(13)17)8-3-4-9(20)10(21)5-8/h3-6,20-22,24H,1-2H3
InChI_3D	1S/C18H14O9/c1-7(19)26-17-12(25-2)6-11(22)13-14(23)15(24)16(27-18(13)17)8-3-4-9(20)10(21)5-8/h3-6,20-22,24H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,16,5,8,9,10,11,6,14,15,13,12,7,20,22,23,24,19,25,27,26,21/rA:41nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;s16;;d14;d16;s7s13;s8;s9;s10;s15;s12s16;s11s18;s1;s2;s3;s4;s17;s17;s17;s18;s18;s18;s22;s23;s24;s25;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0012,3.7635,0;.0008,4.7635,0;-2.3827,1.3736,0;2.5998,-1.5032,0;-.8647,3.2632,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;4.3408,-.5059,0;.8674,3.2638,0;-1.5182,1.8762,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;-.4992,4.7633,0;.0007,5.2635,0;.5008,4.7637,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI186258
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186258.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186258.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186258.sdf