CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197925 (2540828)

Formula C₁₈H₁₇N₃O₅

MW 355.35

InChIKey VOMKKHJJXKUXMX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 0.5104

PSA 102.56

MR 96.9097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.69076

PM7_Total_Energy_ev -4473.20213

PM7_Electronic_Energy_ev -33260.03476

PM7_Dipole_Debye 5.10608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 368.76

PM7_COSMO_Volue_cubic_ang 413.74

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 2.7585034713612697

OPENEYE_Name ~{N}-[1-[3-(3-hydroxyphenyl)prop-2-ynyl]-6-methoxy-3-methyl-2,4-dioxo-pyrimidin-5-yl]prop-2-enamide

SMILES C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)C=C)OC)c2cccc(c2)O

Canonical_SMILES C=CC(=O)Nc1c(OC)n(CC#Cc2cccc(c2)O)c(=O)n(c1=O)C

InChI 1/C18H17N3O5/c1-4-14(23)19-15-16(24)20(2)18(25)21(17(15)26-3)10-6-8-12-7-5-9-13(22)11-12/h4-5,7,9,11,22H,1,10H2,2-3H3,(H,19,23)/f/h19H

InChI_3D 1S/C18H17N3O5/c1-4-14(23)19-15-16(24)20(2)18(25)21(17(15)26-3)10-6-8-12-7-5-9-13(22)11-12/h4-5,7,9,11,22H,1,10H2,2-3H3,(H,19,23)

AuxInfo 1/1/N:13,16,17,14,3,2,4,1,5,18,6,7,8,15,9,11,10,12,21,20,19,25,24,22,23,26/F:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s1s4d6;d5s6;;d9;s9;;;d13;s14;;;s2;s10s12s18;s11s12s16;s9s15;d11;d12;d15;s8;s10s17;s3;s4;s5;s6;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s21;s25;/rC:.8674,4.5126,0;.8674,3.5126,0;-.0023,7.0139,0;.0021,6.0139,0;.8675,7.5178,0;1.7372,6.0165,0;.8674,5.5126,0;1.7417,7.0216,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7279,-3.0024,0;-1.7293,-2.0024,0;-.864,-1.5012,0;2.6001,-.5012,0;-2.3826,1.3732,0;.8674,2.5126,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;.0028,-2,0;2.607,7.5229,0;-1.5181,1.8757,0;-.436,7.2626,0;-.4306,5.7632,0;.8653,8.0178,0;2.1698,5.7658,0;-2.1606,-3.253,0;-1.2945,-3.2518,0;-2.1626,-1.753,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-2.1314,.9409,0;-2.6339,1.8055,0;-2.8149,1.122,0;1.3674,2.5126,0;.3674,2.5126,0;-1.2987,-.2518,0;2.6062,8.0229,0;

Duplicates CHEMBL5197925

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197925.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197925.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197925.sdf

Formula	C₁₈H₁₇N₃O₅
MW	355.35
InChIKey	VOMKKHJJXKUXMX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	0.5104
PSA	102.56
MR	96.9097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.69076
PM7_Total_Energy_ev	-4473.20213
PM7_Electronic_Energy_ev	-33260.03476
PM7_Dipole_Debye	5.10608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	368.76
PM7_COSMO_Volue_cubic_ang	413.74
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	2.7585034713612697
OPENEYE_Name	~{N}-[1-[3-(3-hydroxyphenyl)prop-2-ynyl]-6-methoxy-3-methyl-2,4-dioxo-pyrimidin-5-yl]prop-2-enamide
SMILES	C(#CCn1c(c(c(=O)n(c1=O)C)NC(=O)C=C)OC)c2cccc(c2)O
Canonical_SMILES	C=CC(=O)Nc1c(OC)n(CC#Cc2cccc(c2)O)c(=O)n(c1=O)C
InChI	1/C18H17N3O5/c1-4-14(23)19-15-16(24)20(2)18(25)21(17(15)26-3)10-6-8-12-7-5-9-13(22)11-12/h4-5,7,9,11,22H,1,10H2,2-3H3,(H,19,23)/f/h19H
InChI_3D	1S/C18H17N3O5/c1-4-14(23)19-15-16(24)20(2)18(25)21(17(15)26-3)10-6-8-12-7-5-9-13(22)11-12/h4-5,7,9,11,22H,1,10H2,2-3H3,(H,19,23)
AuxInfo	1/1/N:13,16,17,14,3,2,4,1,5,18,6,7,8,15,9,11,10,12,21,20,19,25,24,22,23,26/F:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s1s4d6;d5s6;;d9;s9;;;d13;s14;;;s2;s10s12s18;s11s12s16;s9s15;d11;d12;d15;s8;s10s17;s3;s4;s5;s6;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s21;s25;/rC:.8674,4.5126,0;.8674,3.5126,0;-.0023,7.0139,0;.0021,6.0139,0;.8675,7.5178,0;1.7372,6.0165,0;.8674,5.5126,0;1.7417,7.0216,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7279,-3.0024,0;-1.7293,-2.0024,0;-.864,-1.5012,0;2.6001,-.5012,0;-2.3826,1.3732,0;.8674,2.5126,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;.0028,-2,0;2.607,7.5229,0;-1.5181,1.8757,0;-.436,7.2626,0;-.4306,5.7632,0;.8653,8.0178,0;2.1698,5.7658,0;-2.1606,-3.253,0;-1.2945,-3.2518,0;-2.1626,-1.753,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-2.1314,.9409,0;-2.6339,1.8055,0;-2.8149,1.122,0;1.3674,2.5126,0;.3674,2.5126,0;-1.2987,-.2518,0;2.6062,8.0229,0;
Duplicates	CHEMBL5197925
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197925.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197925.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197925.sdf