CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186364_t0 (2528218)

Formula C₁₄H₁₄N₄O₂

MW 270.29

InChIKey YOLWTQQFAGTARY-OSESTWNINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 1.0331

PSA 94.4

MR 76.5611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.20753

PM7_Total_Energy_ev -3243.36768

PM7_Electronic_Energy_ev -22075.36015

PM7_Dipole_Debye 7.85403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 282.14

PM7_COSMO_Volue_cubic_ang 315.63

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.69632198564001

OPENEYE_Name 5-[2-(3-methyl-1~{H}-indazol-6-yl)ethyl]-1,4-dihydropyrazine-2,3-dione

SMILES c1cc(cc2c1c(n[nH]2)C)CCc3c[nH]c(=O)c(=O)[nH]3

Canonical_SMILES Cc1n[nH]c2c1ccc(c2)CCc1c[nH]c(=O)c(=O)[nH]1

InChI 1/C14H14N4O2/c1-8-11-5-3-9(6-12(11)18-17-8)2-4-10-7-15-13(19)14(20)16-10/h3,5-7H,2,4H2,1H3,(H,15,19)(H,16,20)(H,17,18)/f/h15-16,18H

InChI_3D 1S/C14H14N4O2/c1-8-11-5-3-9(6-12(11)18-17-8)2-4-10-7-15-13(19)14(20)16-10/h3,5-7H,2,4H2,1H3,(H,15,19)(H,16,20)(H,17,18)

AuxInfo 1/1/N:12,13,2,14,1,3,8,7,5,9,4,6,10,11,17,18,15,16,19,20/F:m/rA:34nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;d8;;s10;s7;s5;s9s13;d7;s6s15;s8s10;s9s11;d10;d11;s1;s2;s3;s8;s12;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;-2.6025,3.5033,0;-2.6024,2.4982,0;-4.3373,3.5033,0;-4.3372,2.4982,0;3.0028,-1.2637,0;-.8675,1.5033,0;-1.735,2.0008,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4699,4.0009,0;-3.4698,1.9907,0;-5.2026,4.0045,0;-5.2047,2.0007,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-2.1698,3.7539,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.1573,-1.7392,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.4862,2.4345,0;-1.9837,1.567,0;2.8483,1.7923,0;-3.4699,4.5009,0;-3.4698,1.4907,0;

Duplicates CHEMBL5186364_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186364_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186364_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186364_t0.sdf

Formula	C₁₄H₁₄N₄O₂
MW	270.29
InChIKey	YOLWTQQFAGTARY-OSESTWNINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	1.0331
PSA	94.4
MR	76.5611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.20753
PM7_Total_Energy_ev	-3243.36768
PM7_Electronic_Energy_ev	-22075.36015
PM7_Dipole_Debye	7.85403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	282.14
PM7_COSMO_Volue_cubic_ang	315.63
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.69632198564001
OPENEYE_Name	5-[2-(3-methyl-1~{H}-indazol-6-yl)ethyl]-1,4-dihydropyrazine-2,3-dione
SMILES	c1cc(cc2c1c(n[nH]2)C)CCc3c[nH]c(=O)c(=O)[nH]3
Canonical_SMILES	Cc1n[nH]c2c1ccc(c2)CCc1c[nH]c(=O)c(=O)[nH]1
InChI	1/C14H14N4O2/c1-8-11-5-3-9(6-12(11)18-17-8)2-4-10-7-15-13(19)14(20)16-10/h3,5-7H,2,4H2,1H3,(H,15,19)(H,16,20)(H,17,18)/f/h15-16,18H
InChI_3D	1S/C14H14N4O2/c1-8-11-5-3-9(6-12(11)18-17-8)2-4-10-7-15-13(19)14(20)16-10/h3,5-7H,2,4H2,1H3,(H,15,19)(H,16,20)(H,17,18)
AuxInfo	1/1/N:12,13,2,14,1,3,8,7,5,9,4,6,10,11,17,18,15,16,19,20/F:m/rA:34nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;d8;;s10;s7;s5;s9s13;d7;s6s15;s8s10;s9s11;d10;d11;s1;s2;s3;s8;s12;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;-2.6025,3.5033,0;-2.6024,2.4982,0;-4.3373,3.5033,0;-4.3372,2.4982,0;3.0028,-1.2637,0;-.8675,1.5033,0;-1.735,2.0008,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4699,4.0009,0;-3.4698,1.9907,0;-5.2026,4.0045,0;-5.2047,2.0007,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-2.1698,3.7539,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.1573,-1.7392,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.4862,2.4345,0;-1.9837,1.567,0;2.8483,1.7923,0;-3.4699,4.5009,0;-3.4698,1.4907,0;
Duplicates	CHEMBL5186364_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186364_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186364_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186364_t0.sdf