CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195820_t1 (2538556)

Formula C₁₅H₁₁O₅

MW 271.25

InChIKey XWDHZJUQUFJGJQ-RGEJUNFMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.6798

PSA 90.9

MR 75.991

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.27267

PM7_Total_Energy_ev -3468.49286

PM7_Electronic_Energy_ev -22392.90896

PM7_Dipole_Debye 18.9696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.486

PM7_LUMO_Energy_ev 1.696

PM7_COSMO_Area_square_ang 266.39

PM7_COSMO_Volue_cubic_ang 289.23

PM7_Electron_Affinity_ev -1.696

PM7_Ionization_Energy_ev 4.486

PM7_Energy_Gap_ev 6.182

PM7_Global_Hardness_ev 3.091

PM7_Global_Softness_ev 0.3235198964736331

PM7_Chemical_Potential_ev -1.395

PM7_Electronigativity_ev 1.395

PM7_Back_Donation_Energy_ev -0.77275

PM7_Electrophilicity_ev 0.31478890326755093

OPENEYE_Name 4,5-dihydroxy-2,3-dimethyl-8-oxo-benzo[g]chromen-6-olate

SMILES c1c2cc(=O)cc(c2c(c3c1oc(c(c3O)C)C)O)[O-]

Canonical_SMILES O=c1cc(O)c2c(c1)cc1c(c2O)c(O)c(c(o1)C)C

InChI 1/C15H12O5/c1-6-7(2)20-11-4-8-3-9(16)5-10(17)12(8)15(19)13(11)14(6)18/h3-5,17-19H,1-2H3/p-1/fC15H11O5/h17h/q-1

InChI_3D 1S/C15H12O5/c1-6-7(2)20-11-4-8-3-9(16)5-10(17)12(8)15(19)13(11)14(6)18/h3-5,17-19H,1-2H3

AuxInfo 1/1/N:14,15,2,1,3,12,13,4,8,9,7,5,6,11,10,18,19,16,20,17/F:m/rA:31nCCCCCCCCCCCCCCCOOOO-OHHHHHHHHHHH/rB:;;s1d2;s4;;d1s6;s2s3;d3s5;d5s6;d6;s11;d12;s12;s13;s11;s7s13;d8;s9;s10;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s20;/rC:-2.6116,-1.5073,0;-.8732,-1.5097,0;;-1.7416,-1.0087,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-3.4783,-1.0084,0;.0004,-1.0081,0;-.8739,.5065,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-5.2154,-1.0084,0;-6.0829,.4947,0;-6.0807,-1.5096,0;-4.3475,1.505,0;-4.3475,-1.5062,0;.8659,-1.509,0;-.8756,1.5065,0;-2.6169,1.5039,0;-2.6121,-2.0073,0;-.8737,-2.0097,0;.4332,.2497,0;-6.3316,.061,0;-5.8341,.9284,0;-6.5166,.7434,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;-4.7805,1.755,0;-3.0506,1.7527,0;

Duplicates CHEMBL5195820_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195820_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195820_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195820_t1.sdf

Formula	C₁₅H₁₁O₅
MW	271.25
InChIKey	XWDHZJUQUFJGJQ-RGEJUNFMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.6798
PSA	90.9
MR	75.991
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.27267
PM7_Total_Energy_ev	-3468.49286
PM7_Electronic_Energy_ev	-22392.90896
PM7_Dipole_Debye	18.9696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.486
PM7_LUMO_Energy_ev	1.696
PM7_COSMO_Area_square_ang	266.39
PM7_COSMO_Volue_cubic_ang	289.23
PM7_Electron_Affinity_ev	-1.696
PM7_Ionization_Energy_ev	4.486
PM7_Energy_Gap_ev	6.182
PM7_Global_Hardness_ev	3.091
PM7_Global_Softness_ev	0.3235198964736331
PM7_Chemical_Potential_ev	-1.395
PM7_Electronigativity_ev	1.395
PM7_Back_Donation_Energy_ev	-0.77275
PM7_Electrophilicity_ev	0.31478890326755093
OPENEYE_Name	4,5-dihydroxy-2,3-dimethyl-8-oxo-benzo[g]chromen-6-olate
SMILES	c1c2cc(=O)cc(c2c(c3c1oc(c(c3O)C)C)O)[O-]
Canonical_SMILES	O=c1cc(O)c2c(c1)cc1c(c2O)c(O)c(c(o1)C)C
InChI	1/C15H12O5/c1-6-7(2)20-11-4-8-3-9(16)5-10(17)12(8)15(19)13(11)14(6)18/h3-5,17-19H,1-2H3/p-1/fC15H11O5/h17h/q-1
InChI_3D	1S/C15H12O5/c1-6-7(2)20-11-4-8-3-9(16)5-10(17)12(8)15(19)13(11)14(6)18/h3-5,17-19H,1-2H3
AuxInfo	1/1/N:14,15,2,1,3,12,13,4,8,9,7,5,6,11,10,18,19,16,20,17/F:m/rA:31nCCCCCCCCCCCCCCCOOOO-OHHHHHHHHHHH/rB:;;s1d2;s4;;d1s6;s2s3;d3s5;d5s6;d6;s11;d12;s12;s13;s11;s7s13;d8;s9;s10;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s20;/rC:-2.6116,-1.5073,0;-.8732,-1.5097,0;;-1.7416,-1.0087,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-3.4783,-1.0084,0;.0004,-1.0081,0;-.8739,.5065,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-5.2154,-1.0084,0;-6.0829,.4947,0;-6.0807,-1.5096,0;-4.3475,1.505,0;-4.3475,-1.5062,0;.8659,-1.509,0;-.8756,1.5065,0;-2.6169,1.5039,0;-2.6121,-2.0073,0;-.8737,-2.0097,0;.4332,.2497,0;-6.3316,.061,0;-5.8341,.9284,0;-6.5166,.7434,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;-4.7805,1.755,0;-3.0506,1.7527,0;
Duplicates	CHEMBL5195820_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195820_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195820_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195820_t1.sdf