CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102846 (2954)

Formula C₁₄H₁₄ClN₅

MW 287.75

InChIKey RANXSCJPPMGBJW-CMLSCEPHNA-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 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.9463

PSA 66.49

MR 80.8174

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.50871

PM7_Total_Energy_ev -3104.90274

PM7_Electronic_Energy_ev -21288.06691

PM7_Dipole_Debye 4.58263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 304.07

PM7_COSMO_Volue_cubic_ang 327.46

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 3.252503218047068

OPENEYE_Name ~{N}-(3-chlorophenyl)-3-isopropyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

SMILES c1cc(cc(c1)Cl)Nc2c3c(c(n[nH]3)C(C)C)ncn2

Canonical_SMILES Clc1cccc(c1)Nc1ncnc2c1[nH]nc2C(C)C

InChI 1/C14H14ClN5/c1-8(2)11-12-13(20-19-11)14(17-7-16-12)18-10-5-3-4-9(15)6-10/h3-8H,1-2H3,(H,19,20)(H,16,17,18)/f/h18,20H

InChI_3D 1S/C14H14ClN5/c1-8(2)11-12-13(20-19-11)14(17-7-16-12)18-10-5-3-4-9(15)6-10/h3-8H,1-2H3,(H,19,20)(H,16,17,18)

AuxInfo 1/1/N:12,13,1,3,2,4,5,14,9,8,10,6,7,11,20,15,16,19,17,18/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s2d4;d3s4;s6;s7;;;s10s12s13;d5s6;s5d11;d10;s7s17;s8s11;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s18;s19;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;1.8258,-1.8263,0;;3.0858,-2.4684,0;1.1837,-3.0863,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;-1.3007,-1.7643,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;

Duplicates CHEMBL102846

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102846.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102846.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102846.sdf

Formula	C₁₄H₁₄ClN₅
MW	287.75
InChIKey	RANXSCJPPMGBJW-CMLSCEPHNA-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	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.9463
PSA	66.49
MR	80.8174
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.50871
PM7_Total_Energy_ev	-3104.90274
PM7_Electronic_Energy_ev	-21288.06691
PM7_Dipole_Debye	4.58263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	304.07
PM7_COSMO_Volue_cubic_ang	327.46
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	3.252503218047068
OPENEYE_Name	~{N}-(3-chlorophenyl)-3-isopropyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
SMILES	c1cc(cc(c1)Cl)Nc2c3c(c(n[nH]3)C(C)C)ncn2
Canonical_SMILES	Clc1cccc(c1)Nc1ncnc2c1[nH]nc2C(C)C
InChI	1/C14H14ClN5/c1-8(2)11-12-13(20-19-11)14(17-7-16-12)18-10-5-3-4-9(15)6-10/h3-8H,1-2H3,(H,19,20)(H,16,17,18)/f/h18,20H
InChI_3D	1S/C14H14ClN5/c1-8(2)11-12-13(20-19-11)14(17-7-16-12)18-10-5-3-4-9(15)6-10/h3-8H,1-2H3,(H,19,20)(H,16,17,18)
AuxInfo	1/1/N:12,13,1,3,2,4,5,14,9,8,10,6,7,11,20,15,16,19,17,18/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s2d4;d3s4;s6;s7;;;s10s12s13;d5s6;s5d11;d10;s7s17;s8s11;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s18;s19;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;1.8258,-1.8263,0;;3.0858,-2.4684,0;1.1837,-3.0863,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;-1.3007,-1.7643,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;
Duplicates	CHEMBL102846
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102846.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102846.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102846.sdf