CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195675 (2538403)

Formula C₂₅H₂₃ClN₁₀

MW 498.98

InChIKey QUDAVQIMXVMAON-PWXUCDMJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 5.1384

PSA 112.47

MR 143.034

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.59741

PM7_Total_Energy_ev -5506.51189

PM7_Electronic_Energy_ev -50327.79277

PM7_Dipole_Debye 4.62437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.873

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 480.56

PM7_COSMO_Volue_cubic_ang 558.8

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 7.873

PM7_Energy_Gap_ev 7.236

PM7_Global_Hardness_ev 3.618

PM7_Global_Softness_ev 0.2763957987838585

PM7_Chemical_Potential_ev -4.255

PM7_Electronigativity_ev 4.255

PM7_Back_Donation_Energy_ev -0.9045

PM7_Electrophilicity_ev 2.5020764234383637

OPENEYE_Name 5-chloro-~{N}2-[4-[(5~{S})-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl]phenyl]-~{N}4-[2-(5-methyl-1~{H}-1,2,4-triazol-3-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)c2nc([nH]n2)C)Nc3c(cnc(n3)Nc4ccc(cc4)N5Cc6ccnn6CC5)Cl

Canonical_SMILES Clc1cnc(nc1Nc1ccccc1c1n[nH]c(n1)C)Nc1ccc(cc1)N1CCn2c(C1)ccn2

InChI 1/C25H23ClN10/c1-16-29-23(34-33-16)20-4-2-3-5-22(20)31-24-21(26)14-27-25(32-24)30-17-6-8-18(9-7-17)35-12-13-36-19(15-35)10-11-28-36/h2-11,14H,12-13,15H2,1H3,(H,29,33,34)(H2,27,30,31,32)/f/h30-31,33H

InChI_3D 1S/C25H23ClN10/c1-16-29-23(34-33-16)20-4-2-3-5-22(20)31-24-21(26)14-27-25(32-24)30-17-6-8-18(9-7-17)35-12-13-36-19(15-35)10-11-28-36/h2-11,14H,12-13,15H2,1H3,(H,29,33,34)(H2,27,30,31,32)

AuxInfo 1/1/N:25,1,2,3,6,7,8,4,5,9,10,24,23,11,22,20,14,13,17,12,16,15,19,18,21,36,26,27,29,35,34,28,31,30,33,32/E:(6,7)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s9;;d3;s4d5;s7d8;d6s12;d11;d9;s16;s12;;;s17;;s23;s20;s11d21;d10;d18s21;s19d20;d19;s20s30;s17s23s27;s13s22s24;s15s18;s14s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s25;s31;s34;s35;/rC:-6.923,-6.0388,0;-6.0577,-5.5376,0;-7.7927,-5.545,0;-1.7306,-1.0057,0;-.861,-2.507,0;-6.062,-4.5324,0;-2.6004,-1.5095,0;-1.7308,-3.0109,0;2.6938,-1.3184,0;3.2858,-.5036,0;-5.2109,-1.0184,0;-7.797,-4.5398,0;-.8653,-1.507,0;-2.605,-2.5147,0;-6.9317,-4.0284,0;-6.0791,-1.5247,0;1.736,-1.0071,0;-6.0721,-2.5247,0;-9.3188,-3.6758,0;-10.4094,-2.481,0;-4.337,-2.5171,0;.868,-1.5037,0;.868,.5079,0;;-10.8212,-1.5698,0;-4.3355,-1.5121,0;2.6938,.311,0;-5.2053,-3.0234,0;-9.4295,-2.6804,0;-10.2303,-4.0909,0;-10.9073,-3.3487,0;1.736,0,0;0,-1.0058,0;-6.9359,-3.0284,0;-3.4703,-3.0159,0;-6.948,-1.0296,0;-6.9209,-6.5388,0;-5.624,-5.7863,0;-8.2242,-5.7975,0;-1.7306,-.5057,0;-.4273,-2.7558,0;-5.6293,-4.2818,0;-3.0331,-1.2588,0;-1.7287,-3.5109,0;2.8483,-1.7939,0;3.7858,-.5036,0;-5.2144,-.5185,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-10.3656,-1.3639,0;-11.2768,-1.7757,0;-11.0272,-1.1142,0;-11.4043,-3.4032,0;-7.37,-2.7803,0;-3.4696,-3.5159,0;

Duplicates CHEMBL5195675

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195675.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195675.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195675.sdf

Formula	C₂₅H₂₃ClN₁₀
MW	498.98
InChIKey	QUDAVQIMXVMAON-PWXUCDMJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	5.1384
PSA	112.47
MR	143.034
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.59741
PM7_Total_Energy_ev	-5506.51189
PM7_Electronic_Energy_ev	-50327.79277
PM7_Dipole_Debye	4.62437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.873
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	480.56
PM7_COSMO_Volue_cubic_ang	558.8
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	7.873
PM7_Energy_Gap_ev	7.236
PM7_Global_Hardness_ev	3.618
PM7_Global_Softness_ev	0.2763957987838585
PM7_Chemical_Potential_ev	-4.255
PM7_Electronigativity_ev	4.255
PM7_Back_Donation_Energy_ev	-0.9045
PM7_Electrophilicity_ev	2.5020764234383637
OPENEYE_Name	5-chloro-~{N}2-[4-[(5~{S})-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl]phenyl]-~{N}4-[2-(5-methyl-1~{H}-1,2,4-triazol-3-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)c2nc([nH]n2)C)Nc3c(cnc(n3)Nc4ccc(cc4)N5Cc6ccnn6CC5)Cl
Canonical_SMILES	Clc1cnc(nc1Nc1ccccc1c1n[nH]c(n1)C)Nc1ccc(cc1)N1CCn2c(C1)ccn2
InChI	1/C25H23ClN10/c1-16-29-23(34-33-16)20-4-2-3-5-22(20)31-24-21(26)14-27-25(32-24)30-17-6-8-18(9-7-17)35-12-13-36-19(15-35)10-11-28-36/h2-11,14H,12-13,15H2,1H3,(H,29,33,34)(H2,27,30,31,32)/f/h30-31,33H
InChI_3D	1S/C25H23ClN10/c1-16-29-23(34-33-16)20-4-2-3-5-22(20)31-24-21(26)14-27-25(32-24)30-17-6-8-18(9-7-17)35-12-13-36-19(15-35)10-11-28-36/h2-11,14H,12-13,15H2,1H3,(H,29,33,34)(H2,27,30,31,32)
AuxInfo	1/1/N:25,1,2,3,6,7,8,4,5,9,10,24,23,11,22,20,14,13,17,12,16,15,19,18,21,36,26,27,29,35,34,28,31,30,33,32/E:(6,7)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s9;;d3;s4d5;s7d8;d6s12;d11;d9;s16;s12;;;s17;;s23;s20;s11d21;d10;d18s21;s19d20;d19;s20s30;s17s23s27;s13s22s24;s15s18;s14s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s25;s31;s34;s35;/rC:-6.923,-6.0388,0;-6.0577,-5.5376,0;-7.7927,-5.545,0;-1.7306,-1.0057,0;-.861,-2.507,0;-6.062,-4.5324,0;-2.6004,-1.5095,0;-1.7308,-3.0109,0;2.6938,-1.3184,0;3.2858,-.5036,0;-5.2109,-1.0184,0;-7.797,-4.5398,0;-.8653,-1.507,0;-2.605,-2.5147,0;-6.9317,-4.0284,0;-6.0791,-1.5247,0;1.736,-1.0071,0;-6.0721,-2.5247,0;-9.3188,-3.6758,0;-10.4094,-2.481,0;-4.337,-2.5171,0;.868,-1.5037,0;.868,.5079,0;;-10.8212,-1.5698,0;-4.3355,-1.5121,0;2.6938,.311,0;-5.2053,-3.0234,0;-9.4295,-2.6804,0;-10.2303,-4.0909,0;-10.9073,-3.3487,0;1.736,0,0;0,-1.0058,0;-6.9359,-3.0284,0;-3.4703,-3.0159,0;-6.948,-1.0296,0;-6.9209,-6.5388,0;-5.624,-5.7863,0;-8.2242,-5.7975,0;-1.7306,-.5057,0;-.4273,-2.7558,0;-5.6293,-4.2818,0;-3.0331,-1.2588,0;-1.7287,-3.5109,0;2.8483,-1.7939,0;3.7858,-.5036,0;-5.2144,-.5185,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-10.3656,-1.3639,0;-11.2768,-1.7757,0;-11.0272,-1.1142,0;-11.4043,-3.4032,0;-7.37,-2.7803,0;-3.4696,-3.5159,0;
Duplicates	CHEMBL5195675
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195675.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195675.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195675.sdf