CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189880 (2532022)

Formula C₇H₈N₄

MW 148.17

InChIKey AXWBJJJQRJBTMI-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 1.0726

PSA 53.6

MR 43.1944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.31406

PM7_Total_Energy_ev -1711.92866

PM7_Electronic_Energy_ev -8901.33629

PM7_Dipole_Debye 3.71519

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 175.69

PM7_COSMO_Volue_cubic_ang 172.8

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -4.3225

PM7_Electronigativity_ev 4.3225

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 2.239482949778257

OPENEYE_Name ~{N}-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1c[nH]c2c1c(ncn2)NC

Canonical_SMILES CNc1ncnc2c1cc[nH]2

InChI 1/C7H8N4/c1-8-6-5-2-3-9-7(5)11-4-10-6/h2-4H,1H3,(H2,8,9,10,11)/f/h8-9H

InChI_3D 1S/C7H8N4/c1-8-6-5-2-3-9-7(5)11-4-10-6/h2-4H,1H3,(H2,8,9,10,11)

AuxInfo 1/1/N:7,1,2,3,4,6,5,11,10,9,8/F:m/rA:19nCCCCCCCNNNNHHHHHHHH/rB:d1;;s1;d4;s4;;d3s5;s3d6;s2s5;s6s7;s1;s2;s3;s7;s7;s7;s10;s11;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.9418,1.2639,0;-2.4418,2.1299,0;-3.1248,1.9469,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5189880

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189880.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189880.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189880.sdf

Formula	C₇H₈N₄
MW	148.17
InChIKey	AXWBJJJQRJBTMI-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	1.0726
PSA	53.6
MR	43.1944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.31406
PM7_Total_Energy_ev	-1711.92866
PM7_Electronic_Energy_ev	-8901.33629
PM7_Dipole_Debye	3.71519
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	175.69
PM7_COSMO_Volue_cubic_ang	172.8
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-4.3225
PM7_Electronigativity_ev	4.3225
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	2.239482949778257
OPENEYE_Name	~{N}-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1c[nH]c2c1c(ncn2)NC
Canonical_SMILES	CNc1ncnc2c1cc[nH]2
InChI	1/C7H8N4/c1-8-6-5-2-3-9-7(5)11-4-10-6/h2-4H,1H3,(H2,8,9,10,11)/f/h8-9H
InChI_3D	1S/C7H8N4/c1-8-6-5-2-3-9-7(5)11-4-10-6/h2-4H,1H3,(H2,8,9,10,11)
AuxInfo	1/1/N:7,1,2,3,4,6,5,11,10,9,8/F:m/rA:19nCCCCCCCNNNNHHHHHHHH/rB:d1;;s1;d4;s4;;d3s5;s3d6;s2s5;s6s7;s1;s2;s3;s7;s7;s7;s10;s11;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.9418,1.2639,0;-2.4418,2.1299,0;-3.1248,1.9469,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5189880
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189880.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189880.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189880.sdf