CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185200 (2526960)

Formula C₁₉H₁₃NO₆

MW 351.31

InChIKey VLFVLUPZYGKOOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 3.5348

PSA 105.93

MR 93.955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.41285

PM7_Total_Energy_ev -4463.67328

PM7_Electronic_Energy_ev -33181.64543

PM7_Dipole_Debye 1.86491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 335.6

PM7_COSMO_Volue_cubic_ang 386.3

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 3.046343407960199

OPENEYE_Name 3-hydroxy-2-[3-(4-hydroxyphenyl)-5-methoxy-isoxazol-4-yl]chromen-4-one

SMILES c1ccc2c(c1)c(=O)c(c(o2)c3c(noc3OC)c4ccc(cc4)O)O

Canonical_SMILES COc1onc(c1c1oc2ccccc2c(=O)c1O)c1ccc(cc1)O

InChI 1/C19H13NO6/c1-24-19-14(15(20-26-19)10-6-8-11(21)9-7-10)18-17(23)16(22)12-4-2-3-5-13(12)25-18/h2-9,21,23H,1H3

InChI_3D 1S/C19H13NO6/c1-24-19-14(15(20-26-19)10-6-8-11(21)9-7-10)18-17(23)16(22)12-4-2-3-5-13(12)25-18/h2-9,21,23H,1H3

AuxInfo 1/0/N:19,1,2,5,6,3,4,7,8,9,13,10,12,11,14,17,18,16,15,20,24,21,25,26,23,22/E:(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;;d6s10;s7d8;s9s11;d11;s11;s10;d16s17;;d14;d17;s15s20;s12s16;s13;s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s24;s25;/rC:-1.9625,-4.1567,0;-.9627,-4.2655,0;3.0228,-1.3108,0;1.6179,-2.3289,0;-2.3635,-3.24,0;-.3637,-3.4575,0;3.6126,-2.1247,0;2.2078,-3.1429,0;2.0284,-1.417,0;-1.7759,-2.4308,0;;-.7747,-2.5383,0;3.2081,-3.0449,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;-2.1812,-1.515,0;-1.5901,-.7006,0;-1.466,2.2385,0;1.3133,.9518,0;-3.1756,-1.4095,0;.5008,1.5426,0;-.1787,-1.7302,0;3.7949,-3.8546,0;-1.9959,.2133,0;-1.2577,1.2604,0;-2.2584,-4.5597,0;-.7623,-4.7236,0;3.226,-.854,0;1.1205,-2.3799,0;-2.8606,-3.1862,0;.1334,-3.5118,0;4.1098,-2.0716,0;2.0025,-3.5988,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;4.2923,-3.803,0;-2.4931,.2661,0;

Duplicates CHEMBL5185200

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185200.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185200.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185200.sdf

Formula	C₁₉H₁₃NO₆
MW	351.31
InChIKey	VLFVLUPZYGKOOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	3.5348
PSA	105.93
MR	93.955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.41285
PM7_Total_Energy_ev	-4463.67328
PM7_Electronic_Energy_ev	-33181.64543
PM7_Dipole_Debye	1.86491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	335.6
PM7_COSMO_Volue_cubic_ang	386.3
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	3.046343407960199
OPENEYE_Name	3-hydroxy-2-[3-(4-hydroxyphenyl)-5-methoxy-isoxazol-4-yl]chromen-4-one
SMILES	c1ccc2c(c1)c(=O)c(c(o2)c3c(noc3OC)c4ccc(cc4)O)O
Canonical_SMILES	COc1onc(c1c1oc2ccccc2c(=O)c1O)c1ccc(cc1)O
InChI	1/C19H13NO6/c1-24-19-14(15(20-26-19)10-6-8-11(21)9-7-10)18-17(23)16(22)12-4-2-3-5-13(12)25-18/h2-9,21,23H,1H3
InChI_3D	1S/C19H13NO6/c1-24-19-14(15(20-26-19)10-6-8-11(21)9-7-10)18-17(23)16(22)12-4-2-3-5-13(12)25-18/h2-9,21,23H,1H3
AuxInfo	1/0/N:19,1,2,5,6,3,4,7,8,9,13,10,12,11,14,17,18,16,15,20,24,21,25,26,23,22/E:(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;;d6s10;s7d8;s9s11;d11;s11;s10;d16s17;;d14;d17;s15s20;s12s16;s13;s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s24;s25;/rC:-1.9625,-4.1567,0;-.9627,-4.2655,0;3.0228,-1.3108,0;1.6179,-2.3289,0;-2.3635,-3.24,0;-.3637,-3.4575,0;3.6126,-2.1247,0;2.2078,-3.1429,0;2.0284,-1.417,0;-1.7759,-2.4308,0;;-.7747,-2.5383,0;3.2081,-3.0449,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;-2.1812,-1.515,0;-1.5901,-.7006,0;-1.466,2.2385,0;1.3133,.9518,0;-3.1756,-1.4095,0;.5008,1.5426,0;-.1787,-1.7302,0;3.7949,-3.8546,0;-1.9959,.2133,0;-1.2577,1.2604,0;-2.2584,-4.5597,0;-.7623,-4.7236,0;3.226,-.854,0;1.1205,-2.3799,0;-2.8606,-3.1862,0;.1334,-3.5118,0;4.1098,-2.0716,0;2.0025,-3.5988,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;4.2923,-3.803,0;-2.4931,.2661,0;
Duplicates	CHEMBL5185200
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185200.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185200.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185200.sdf