CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198112_t0 (2541020)

Formula C₁₄H₁₂N₄O₂

MW 268.27

InChIKey MVDPXOKZAZKNMS-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 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 1.1268

PSA 67.68

MR 80.057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.36943

PM7_Total_Energy_ev -3214.23648

PM7_Electronic_Energy_ev -21385.72587

PM7_Dipole_Debye 3.75438

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 285

PM7_COSMO_Volue_cubic_ang 305.18

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -4.829

PM7_Electronigativity_ev 4.829

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 2.8704137124569176

OPENEYE_Name 5-(2-methoxyphenyl)-2-pyrimidin-2-yl-4~{H}-pyrazol-3-one

SMILES c1ccc(c(c1)C2=NN(C(=O)C2)c3ncccn3)OC

Canonical_SMILES COc1ccccc1C1=NN(C(=O)C1)c1ncccn1

InChI 1/C14H12N4O2/c1-20-12-6-3-2-5-10(12)11-9-13(19)18(17-11)14-15-7-4-8-16-14/h2-8H,9H2,1H3

InChI_3D 1S/C14H12N4O2/c1-20-12-6-3-2-5-10(12)11-9-13(19)18(17-11)14-15-7-4-8-16-14/h2-8H,9H2,1H3

AuxInfo 1/0/N:14,1,2,5,3,4,6,7,13,8,11,9,12,10,15,16,17,18,19,20/E:(7,8)(15,16)/rA:32nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;;s8;;s11s12;;s6d10;d7s10;d11;s10s12s17;d12;s9s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s14;/rC:6.7653,2.4402,0;7.1764,1.5286,0;5.7709,2.5457,0;6.5871,.7142,0;;0,1.0051,0;.8674,-.4976,0;5.1816,1.7314,0;5.5867,.8115,0;1.7348,1.0051,0;4.1872,1.837,0;2.7108,2.4983,0;3.6908,2.705,0;5.4089,-.9114,0;.8674,1.5126,0;1.7348,0,0;3.5192,1.0923,0;2.6023,1.5026,0;1.9695,3.1694,0;5.0004,.0014,0;7.0585,2.8452,0;7.6739,1.478,0;5.5673,3.0024,0;6.7927,.2585,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.5374,3.1809,0;4.1482,2.9069,0;5.8653,-.7071,0;4.9525,-1.1156,0;5.6131,-1.3678,0;

Duplicates CHEMBL5198112_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198112_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198112_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198112_t0.sdf

Formula	C₁₄H₁₂N₄O₂
MW	268.27
InChIKey	MVDPXOKZAZKNMS-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	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	1.1268
PSA	67.68
MR	80.057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.36943
PM7_Total_Energy_ev	-3214.23648
PM7_Electronic_Energy_ev	-21385.72587
PM7_Dipole_Debye	3.75438
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	285
PM7_COSMO_Volue_cubic_ang	305.18
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-4.829
PM7_Electronigativity_ev	4.829
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	2.8704137124569176
OPENEYE_Name	5-(2-methoxyphenyl)-2-pyrimidin-2-yl-4~{H}-pyrazol-3-one
SMILES	c1ccc(c(c1)C2=NN(C(=O)C2)c3ncccn3)OC
Canonical_SMILES	COc1ccccc1C1=NN(C(=O)C1)c1ncccn1
InChI	1/C14H12N4O2/c1-20-12-6-3-2-5-10(12)11-9-13(19)18(17-11)14-15-7-4-8-16-14/h2-8H,9H2,1H3
InChI_3D	1S/C14H12N4O2/c1-20-12-6-3-2-5-10(12)11-9-13(19)18(17-11)14-15-7-4-8-16-14/h2-8H,9H2,1H3
AuxInfo	1/0/N:14,1,2,5,3,4,6,7,13,8,11,9,12,10,15,16,17,18,19,20/E:(7,8)(15,16)/rA:32nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;;s8;;s11s12;;s6d10;d7s10;d11;s10s12s17;d12;s9s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s14;/rC:6.7653,2.4402,0;7.1764,1.5286,0;5.7709,2.5457,0;6.5871,.7142,0;;0,1.0051,0;.8674,-.4976,0;5.1816,1.7314,0;5.5867,.8115,0;1.7348,1.0051,0;4.1872,1.837,0;2.7108,2.4983,0;3.6908,2.705,0;5.4089,-.9114,0;.8674,1.5126,0;1.7348,0,0;3.5192,1.0923,0;2.6023,1.5026,0;1.9695,3.1694,0;5.0004,.0014,0;7.0585,2.8452,0;7.6739,1.478,0;5.5673,3.0024,0;6.7927,.2585,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.5374,3.1809,0;4.1482,2.9069,0;5.8653,-.7071,0;4.9525,-1.1156,0;5.6131,-1.3678,0;
Duplicates	CHEMBL5198112_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198112_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198112_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198112_t0.sdf