CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107045_t1 (7484)

Formula C₁₃H₁₂N₄O₅

MW 304.26

InChIKey UVTLNJPVDUDGKZ-DNYHJGITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP -0.0678

PSA 136.64

MR 77.3666

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.74996

PM7_Total_Energy_ev -3979.17502

PM7_Electronic_Energy_ev -24976.46136

PM7_Dipole_Debye 2.98046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 315.29

PM7_COSMO_Volue_cubic_ang 329.03

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 3.296133619631902

OPENEYE_Name ~{N}-[(~{E})-(2,4-dioxo-1~{H}-pyrimidin-5-yl)methyleneamino]-4-hydroxy-3-methoxy-benzamide

SMILES c1cc(c(cc1C(=O)NN=Cc2c[nH]c(=O)[nH]c2=O)OC)O

Canonical_SMILES COc1cc(ccc1O)C(=O)N/N=C/c1c[nH]c(=O)[nH]c1=O

InChI 1/C13H12N4O5/c1-22-10-4-7(2-3-9(10)18)12(20)17-15-6-8-5-14-13(21)16-11(8)19/h2-6,18H,1H3,(H,17,20)(H2,14,16,19,21)/f/h14,16-17H

InChI_3D 1S/C13H12N4O5/c1-22-10-4-7(2-3-9(10)18)12(20)17-15-6-8-5-14-13(21)16-11(8)19/h2-6,18H,1H3,(H,17,20)(H2,14,16,19,21)/b15-6+

AuxInfo 1/1/N:13,1,2,3,4,11,5,6,7,8,9,12,10,14,16,15,17,19,20,18,21,22/F:m/rA:34nCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s3d7;s6;;s6;s5;;s4s10;s9s10;w11;s12s16;d12;s7;d9;d10;s8s13;s1;s2;s3;s4;s11;s13;s13;s13;s14;s15;s17;s19;/rC:-5.1969,-.0084,0;-6.0644,-.5059,0;-4.3295,-1.5112,0;0,1.0051,0;-4.3294,-.506,0;;-6.0645,-1.5111,0;-5.197,-2.0188,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-3.4641,-.0048,0;-4.3311,-3.5189,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;-2.5974,-.5036,0;-3.4655,.9952,0;-6.932,-2.0085,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.1971,-3.0188,0;-5.1969,.4916,0;-6.4971,-.2552,0;-3.8958,-1.7599,0;-.4337,1.2538,0;-.8646,-1.0012,0;-4.0811,-3.0859,0;-4.5811,-3.9519,0;-3.8981,-3.7689,0;.8674,2.0126,0;2.1675,-.2506,0;-2.5967,-1.0036,0;-7.3643,-1.7571,0;

Duplicates CHEMBL107045_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107045_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107045_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107045_t1.sdf

Formula	C₁₃H₁₂N₄O₅
MW	304.26
InChIKey	UVTLNJPVDUDGKZ-DNYHJGITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	-0.0678
PSA	136.64
MR	77.3666
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.74996
PM7_Total_Energy_ev	-3979.17502
PM7_Electronic_Energy_ev	-24976.46136
PM7_Dipole_Debye	2.98046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	315.29
PM7_COSMO_Volue_cubic_ang	329.03
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	3.296133619631902
OPENEYE_Name	~{N}-[(~{E})-(2,4-dioxo-1~{H}-pyrimidin-5-yl)methyleneamino]-4-hydroxy-3-methoxy-benzamide
SMILES	c1cc(c(cc1C(=O)NN=Cc2c[nH]c(=O)[nH]c2=O)OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)N/N=C/c1c[nH]c(=O)[nH]c1=O
InChI	1/C13H12N4O5/c1-22-10-4-7(2-3-9(10)18)12(20)17-15-6-8-5-14-13(21)16-11(8)19/h2-6,18H,1H3,(H,17,20)(H2,14,16,19,21)/f/h14,16-17H
InChI_3D	1S/C13H12N4O5/c1-22-10-4-7(2-3-9(10)18)12(20)17-15-6-8-5-14-13(21)16-11(8)19/h2-6,18H,1H3,(H,17,20)(H2,14,16,19,21)/b15-6+
AuxInfo	1/1/N:13,1,2,3,4,11,5,6,7,8,9,12,10,14,16,15,17,19,20,18,21,22/F:m/rA:34nCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s3d7;s6;;s6;s5;;s4s10;s9s10;w11;s12s16;d12;s7;d9;d10;s8s13;s1;s2;s3;s4;s11;s13;s13;s13;s14;s15;s17;s19;/rC:-5.1969,-.0084,0;-6.0644,-.5059,0;-4.3295,-1.5112,0;0,1.0051,0;-4.3294,-.506,0;;-6.0645,-1.5111,0;-5.197,-2.0188,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-3.4641,-.0048,0;-4.3311,-3.5189,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;-2.5974,-.5036,0;-3.4655,.9952,0;-6.932,-2.0085,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.1971,-3.0188,0;-5.1969,.4916,0;-6.4971,-.2552,0;-3.8958,-1.7599,0;-.4337,1.2538,0;-.8646,-1.0012,0;-4.0811,-3.0859,0;-4.5811,-3.9519,0;-3.8981,-3.7689,0;.8674,2.0126,0;2.1675,-.2506,0;-2.5967,-1.0036,0;-7.3643,-1.7571,0;
Duplicates	CHEMBL107045_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107045_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107045_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107045_t1.sdf