CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195820_t0 (2538555)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey QBNHNGMZEDMNAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.6798

PSA 90.9

MR 75.991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.64236

PM7_Total_Energy_ev -3480.9662

PM7_Electronic_Energy_ev -22675.75872

PM7_Dipole_Debye 3.72964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 270.79

PM7_COSMO_Volue_cubic_ang 293.09

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 2.9437433341962205

OPENEYE_Name 5,6,8-trihydroxy-2,3-dimethyl-benzo[g]chromen-4-one

SMILES c1c2cc(cc(c2c(c3c1oc(c(c3=O)C)C)O)O)O

Canonical_SMILES Oc1cc2cc3oc(C)c(c(=O)c3c(c2c(c1)O)O)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/h3-5,16-17,19H,1-2H3

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/h3-5,16-17,19H,1-2H3

AuxInfo 1/0/N:14,15,2,1,3,12,13,4,8,9,7,5,6,11,10,18,19,16,20,17/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;s11;d12;s12;s13;d11;s7s13;s8;s9;s10;s1;s2;s3;s14;s14;s14;s15;s15;s15;s18;s19;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;1.2992,-1.2594,0;-1.3091,1.7557,0;-3.0506,1.7527,0;

Duplicates CHEMBL5195820_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195820_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195820_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195820_t0.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	QBNHNGMZEDMNAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.6798
PSA	90.9
MR	75.991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.64236
PM7_Total_Energy_ev	-3480.9662
PM7_Electronic_Energy_ev	-22675.75872
PM7_Dipole_Debye	3.72964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	270.79
PM7_COSMO_Volue_cubic_ang	293.09
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	2.9437433341962205
OPENEYE_Name	5,6,8-trihydroxy-2,3-dimethyl-benzo[g]chromen-4-one
SMILES	c1c2cc(cc(c2c(c3c1oc(c(c3=O)C)C)O)O)O
Canonical_SMILES	Oc1cc2cc3oc(C)c(c(=O)c3c(c2c(c1)O)O)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/h3-5,16-17,19H,1-2H3
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/h3-5,16-17,19H,1-2H3
AuxInfo	1/0/N:14,15,2,1,3,12,13,4,8,9,7,5,6,11,10,18,19,16,20,17/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;s11;d12;s12;s13;d11;s7s13;s8;s9;s10;s1;s2;s3;s14;s14;s14;s15;s15;s15;s18;s19;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;1.2992,-1.2594,0;-1.3091,1.7557,0;-3.0506,1.7527,0;
Duplicates	CHEMBL5195820_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195820_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195820_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195820_t0.sdf