CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194833_p0 (2537476)

Formula C₂₄H₂₇N₇S

MW 445.58

InChIKey JXVLTDGQDFESCZ-MJGQVGIZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 5.5087

PSA 130.7

MR 130.023

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.96563

PM7_Total_Energy_ev -4790.6043

PM7_Electronic_Energy_ev -43290.88854

PM7_Dipole_Debye 4.19763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 461.09

PM7_COSMO_Volue_cubic_ang 532.58

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -4.5635

PM7_Electronigativity_ev 4.5635

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 2.755064459584601

OPENEYE_Name 5-(2-aminoethylsulfanyl)-3-cyclopentyl-~{N}-[[4-(2-pyridyl)phenyl]methyl]-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

SMILES c1ccnc(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CCCC5)nc(n3)SCCN

Canonical_SMILES NCCSc1nc(NCc2ccc(cc2)c2ccccn2)c2c(n1)c(n[nH]2)C1CCCC1

InChI 1/C24H27N7S/c25-12-14-32-24-28-21-20(18-5-1-2-6-18)30-31-22(21)23(29-24)27-15-16-8-10-17(11-9-16)19-7-3-4-13-26-19/h3-4,7-11,13,18H,1-2,5-6,12,14-15,25H2,(H,30,31)(H,27,28,29)/f/h27,31H

InChI_3D 1S/C24H27N7S/c25-12-14-32-24-28-21-20(18-5-1-2-6-18)30-31-22(21)23(29-24)27-15-16-8-10-17(11-9-16)19-7-3-4-13-26-19/h3-4,7-11,13,18H,1-2,5-6,12,14-15,25H2,(H,30,31)(H,27,28,29)

AuxInfo 1/1/N:17,18,1,2,19,20,7,5,6,3,4,23,8,24,22,10,9,21,13,14,11,12,15,16,30,25,31,26,28,27,29,32/E:(1,2)(5,6)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;;d11;d7s9;s11;s12;;;s17;s17;s18;s14s19s20;s10;;s23;d8s13;s11d16;d14;d15s16;s12s27;s23;s15s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s29;s30;s30;s31;/rC:-6.0743,3.5,0;-6.0801,4.5,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-5.2082,3,0;-5.2111,5.0052,0;-3.4731,3.0052,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-4.3391,3.5052,0;1.8258,-1.8263,0;;-.868,-1.5137,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;2.3665,-3.4907,0;-.866,1.5,0;-3.4668,-1.0173,0;-2.6,-1.5161,0;-4.3362,4.5103,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;-4.3335,-.5186,0;0,1,0;-1.7333,-2.0149,0;-6.5065,3.2487,0;-6.5142,4.7481,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;-5.2074,2.5,0;-5.214,5.5052,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;2.8229,-3.2864,0;-.616,1.933,0;-1.116,1.067,0;-3.2174,-.584,0;-3.7162,-1.4507,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;1.9803,.2786,0;-4.3342,-.0186,0;-4.7662,-.7692,0;.433,1.25,0;

Duplicates CHEMBL5194833_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194833_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194833_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194833_p0.sdf

Formula	C₂₄H₂₇N₇S
MW	445.58
InChIKey	JXVLTDGQDFESCZ-MJGQVGIZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	5.5087
PSA	130.7
MR	130.023
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.96563
PM7_Total_Energy_ev	-4790.6043
PM7_Electronic_Energy_ev	-43290.88854
PM7_Dipole_Debye	4.19763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	461.09
PM7_COSMO_Volue_cubic_ang	532.58
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-4.5635
PM7_Electronigativity_ev	4.5635
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	2.755064459584601
OPENEYE_Name	5-(2-aminoethylsulfanyl)-3-cyclopentyl-~{N}-[[4-(2-pyridyl)phenyl]methyl]-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
SMILES	c1ccnc(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CCCC5)nc(n3)SCCN
Canonical_SMILES	NCCSc1nc(NCc2ccc(cc2)c2ccccn2)c2c(n1)c(n[nH]2)C1CCCC1
InChI	1/C24H27N7S/c25-12-14-32-24-28-21-20(18-5-1-2-6-18)30-31-22(21)23(29-24)27-15-16-8-10-17(11-9-16)19-7-3-4-13-26-19/h3-4,7-11,13,18H,1-2,5-6,12,14-15,25H2,(H,30,31)(H,27,28,29)/f/h27,31H
InChI_3D	1S/C24H27N7S/c25-12-14-32-24-28-21-20(18-5-1-2-6-18)30-31-22(21)23(29-24)27-15-16-8-10-17(11-9-16)19-7-3-4-13-26-19/h3-4,7-11,13,18H,1-2,5-6,12,14-15,25H2,(H,30,31)(H,27,28,29)
AuxInfo	1/1/N:17,18,1,2,19,20,7,5,6,3,4,23,8,24,22,10,9,21,13,14,11,12,15,16,30,25,31,26,28,27,29,32/E:(1,2)(5,6)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;;d11;d7s9;s11;s12;;;s17;s17;s18;s14s19s20;s10;;s23;d8s13;s11d16;d14;d15s16;s12s27;s23;s15s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s29;s30;s30;s31;/rC:-6.0743,3.5,0;-6.0801,4.5,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-5.2082,3,0;-5.2111,5.0052,0;-3.4731,3.0052,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-4.3391,3.5052,0;1.8258,-1.8263,0;;-.868,-1.5137,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;2.3665,-3.4907,0;-.866,1.5,0;-3.4668,-1.0173,0;-2.6,-1.5161,0;-4.3362,4.5103,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;-4.3335,-.5186,0;0,1,0;-1.7333,-2.0149,0;-6.5065,3.2487,0;-6.5142,4.7481,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;-5.2074,2.5,0;-5.214,5.5052,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;2.8229,-3.2864,0;-.616,1.933,0;-1.116,1.067,0;-3.2174,-.584,0;-3.7162,-1.4507,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;1.9803,.2786,0;-4.3342,-.0186,0;-4.7662,-.7692,0;.433,1.25,0;
Duplicates	CHEMBL5194833_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194833_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194833_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194833_p0.sdf