CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194841 (2537487)

Formula C₁₃H₁₁ClN₄

MW 258.71

InChIKey LWMXJVWTZCUNFT-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

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 2.56

logP 3.2964

PSA 53.6

MR 72.6914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.42545

PM7_Total_Energy_ev -2756.14881

PM7_Electronic_Energy_ev -17303.17658

PM7_Dipole_Debye 2.51568

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 276.8

PM7_COSMO_Volue_cubic_ang 290.77

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 2.694225806451613

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

SMILES c1cc(ccc1CNc2c3cc[nH]c3ncn2)Cl

Canonical_SMILES Clc1ccc(cc1)CNc1ncnc2c1cc[nH]2

InChI 1/C13H11ClN4/c14-10-3-1-9(2-4-10)7-16-13-11-5-6-15-12(11)17-8-18-13/h1-6,8H,7H2,(H2,15,16,17,18)/f/h15-16H

InChI_3D 1S/C13H11ClN4/c14-10-3-1-9(2-4-10)7-16-13-11-5-6-15-12(11)17-8-18-13/h1-6,8H,7H2,(H2,15,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,13,7,9,10,8,11,12,18,16,17,14,15/E:(1,2)(3,4)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNNClHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;s9;d7s11;s7d12;s6s11;s12s13;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s16;s17;/rC:-4.4224,1.6944,0;-3.5549,3.1969,0;-5.293,2.197,0;-4.4255,3.6995,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5579,2.1969,0;-5.2989,3.2021,0;-.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;-6.1649,3.7021,0;-4.4217,1.1944,0;-3.1216,3.4463,0;-5.7253,1.9457,0;-4.424,4.1995,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5194841

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194841.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194841.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194841.sdf

Formula	C₁₃H₁₁ClN₄
MW	258.71
InChIKey	LWMXJVWTZCUNFT-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
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	2.56
logP	3.2964
PSA	53.6
MR	72.6914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.42545
PM7_Total_Energy_ev	-2756.14881
PM7_Electronic_Energy_ev	-17303.17658
PM7_Dipole_Debye	2.51568
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	276.8
PM7_COSMO_Volue_cubic_ang	290.77
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	2.694225806451613
OPENEYE_Name	~{N}-[(4-chlorophenyl)methyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(ccc1CNc2c3cc[nH]c3ncn2)Cl
Canonical_SMILES	Clc1ccc(cc1)CNc1ncnc2c1cc[nH]2
InChI	1/C13H11ClN4/c14-10-3-1-9(2-4-10)7-16-13-11-5-6-15-12(11)17-8-18-13/h1-6,8H,7H2,(H2,15,16,17,18)/f/h15-16H
InChI_3D	1S/C13H11ClN4/c14-10-3-1-9(2-4-10)7-16-13-11-5-6-15-12(11)17-8-18-13/h1-6,8H,7H2,(H2,15,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,13,7,9,10,8,11,12,18,16,17,14,15/E:(1,2)(3,4)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNNClHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;s9;d7s11;s7d12;s6s11;s12s13;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s16;s17;/rC:-4.4224,1.6944,0;-3.5549,3.1969,0;-5.293,2.197,0;-4.4255,3.6995,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.5579,2.1969,0;-5.2989,3.2021,0;-.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;-6.1649,3.7021,0;-4.4217,1.1944,0;-3.1216,3.4463,0;-5.7253,1.9457,0;-4.424,4.1995,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5194841
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194841.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194841.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194841.sdf