CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198703_t0 (2541628)

Formula C₁₈H₈O₇

MW 336.26

InChIKey KUTYVKLXNLYBCC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 3.0399

PSA 113.29

MR 85.273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.34847

PM7_Total_Energy_ev -4384.26596

PM7_Electronic_Energy_ev -30535.796

PM7_Dipole_Debye 7.2147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -1.92

PM7_COSMO_Area_square_ang 297.45

PM7_COSMO_Volue_cubic_ang 334

PM7_Electron_Affinity_ev 1.92

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 6.661

PM7_Global_Hardness_ev 3.3305

PM7_Global_Softness_ev 0.3002552169343942

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -0.832625

PM7_Electrophilicity_ev 4.138680415853475

OPENEYE_Name 11,16,17-trihydroxy-4,13-dioxapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,9,11,14,16,18-octaene-3,5-dione

SMILES c1cc(c2c3c1cc4c(c3-c5cc(c(cc5O2)O)O)C(=O)OC4=O)O

Canonical_SMILES O=C1OC(=O)c2c1cc1ccc(c3c1c2c1cc(O)c(cc1O3)O)O

InChI 1/C18H8O7/c19-9-2-1-6-3-8-15(18(23)25-17(8)22)14-7-4-10(20)11(21)5-12(7)24-16(9)13(6)14/h1-5,19-21H

InChI_3D 1S/C18H8O7/c19-9-2-1-6-3-8-15(18(23)25-17(8)22)14-7-4-10(20)11(21)5-12(7)24-16(9)13(6)14/h1-5,19-21H

AuxInfo 1/0/N:1,2,3,4,5,6,8,10,14,15,16,12,7,9,11,13,17,18,23,24,25,19,20,21,22/rA:33nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHH/rB:d1;;;;s1d3;s6;d4;d7s8;s3;s9d10;d5s8;s7;s2d13;s4;s5d15;s10;s11;d17;d18;s12s13;s17s18;s14;s15;s16;s1;s2;s3;s4;s5;s23;s24;s25;/rC:;-.5,-.866,0;1.5,.866,0;4,-1.7321,0;3,-3.4641,0;1,0,0;1.5,-.866,0;3,-1.7321,0;2.5,-.866,0;2.5,.866,0;3,0,0;2.5,-2.5981,0;1,-1.7321,0;0,-1.7321,0;4.5,-2.5981,0;4,-3.4641,0;3.1691,1.6092,0;3.9781,.2079,0;2.9612,2.5873,0;4.7213,-.4612,0;1.5,-2.5981,0;4.0827,1.2024,0;-.5,-2.5981,0;5.5,-2.5981,0;4.5,-4.3301,0;-.25,.433,0;-1,-.866,0;1.25,1.299,0;4.25,-1.299,0;2.75,-3.8971,0;-.25,-3.0311,0;5.75,-2.1651,0;5,-4.3301,0;

Duplicates CHEMBL5198703_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198703_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198703_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198703_t0.sdf

Formula	C₁₈H₈O₇
MW	336.26
InChIKey	KUTYVKLXNLYBCC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	3.0399
PSA	113.29
MR	85.273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.34847
PM7_Total_Energy_ev	-4384.26596
PM7_Electronic_Energy_ev	-30535.796
PM7_Dipole_Debye	7.2147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-1.92
PM7_COSMO_Area_square_ang	297.45
PM7_COSMO_Volue_cubic_ang	334
PM7_Electron_Affinity_ev	1.92
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	6.661
PM7_Global_Hardness_ev	3.3305
PM7_Global_Softness_ev	0.3002552169343942
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-0.832625
PM7_Electrophilicity_ev	4.138680415853475
OPENEYE_Name	11,16,17-trihydroxy-4,13-dioxapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,9,11,14,16,18-octaene-3,5-dione
SMILES	c1cc(c2c3c1cc4c(c3-c5cc(c(cc5O2)O)O)C(=O)OC4=O)O
Canonical_SMILES	O=C1OC(=O)c2c1cc1ccc(c3c1c2c1cc(O)c(cc1O3)O)O
InChI	1/C18H8O7/c19-9-2-1-6-3-8-15(18(23)25-17(8)22)14-7-4-10(20)11(21)5-12(7)24-16(9)13(6)14/h1-5,19-21H
InChI_3D	1S/C18H8O7/c19-9-2-1-6-3-8-15(18(23)25-17(8)22)14-7-4-10(20)11(21)5-12(7)24-16(9)13(6)14/h1-5,19-21H
AuxInfo	1/0/N:1,2,3,4,5,6,8,10,14,15,16,12,7,9,11,13,17,18,23,24,25,19,20,21,22/rA:33nCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHH/rB:d1;;;;s1d3;s6;d4;d7s8;s3;s9d10;d5s8;s7;s2d13;s4;s5d15;s10;s11;d17;d18;s12s13;s17s18;s14;s15;s16;s1;s2;s3;s4;s5;s23;s24;s25;/rC:;-.5,-.866,0;1.5,.866,0;4,-1.7321,0;3,-3.4641,0;1,0,0;1.5,-.866,0;3,-1.7321,0;2.5,-.866,0;2.5,.866,0;3,0,0;2.5,-2.5981,0;1,-1.7321,0;0,-1.7321,0;4.5,-2.5981,0;4,-3.4641,0;3.1691,1.6092,0;3.9781,.2079,0;2.9612,2.5873,0;4.7213,-.4612,0;1.5,-2.5981,0;4.0827,1.2024,0;-.5,-2.5981,0;5.5,-2.5981,0;4.5,-4.3301,0;-.25,.433,0;-1,-.866,0;1.25,1.299,0;4.25,-1.299,0;2.75,-3.8971,0;-.25,-3.0311,0;5.75,-2.1651,0;5,-4.3301,0;
Duplicates	CHEMBL5198703_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198703_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198703_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198703_t0.sdf