CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194202_p7 (2536787)

Formula C₂₁H₂₅N₈S

MW 421.54

InChIKey MJACTWDJXKRKAV-KEVHUVJANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 2.8252

PSA 137.25

MR 120.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 320.79976

PM7_Total_Energy_ev -4573.17665

PM7_Electronic_Energy_ev -41504.57671

PM7_Dipole_Debye 13.24583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.984

PM7_LUMO_Energy_ev -3.603

PM7_COSMO_Area_square_ang 408.78

PM7_COSMO_Volue_cubic_ang 499.07

PM7_Electron_Affinity_ev 3.603

PM7_Ionization_Energy_ev 10.984

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -7.2935

PM7_Electronigativity_ev 7.2935

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 7.207037291694892

OPENEYE_Name 2-[[3-cyclobutyl-7-[(4-pyrazol-1-ylphenyl)methylamino]-1~{H}-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl]ethylammonium

SMILES c1cc(ccc1CNc2c3c(c(n[nH]3)C4CCC4)nc(n2)SCC[NH3+])n5cccn5

Canonical_SMILES [NH3+]CCSc1nc(NCc2ccc(cc2)n2cccn2)c2c(n1)c(n[nH]2)C1CCC1

InChI 1/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26)/p+1/fC21H25N8S/h22-23,28H/q+1

InChI_3D 1S/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26)/p+1

AuxInfo 1/1/N:15,5,16,17,1,2,3,4,20,6,7,21,19,8,18,11,12,9,10,13,14,28,29,22,23,25,24,26,27,30/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;d5;s1d2;;d9;s3d4;s9;s10;;;s15;s15;s12s16s17;s8;;s20;d6;s9d14;d12;d13s14;s10s24;s7s11s22;s20;s13s19;s14s21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s26;s28;s28;s29;s28;/rC:-2.5966,1.4975,0;-1.7291,3,0;-3.4672,2.0001,0;-2.5997,3.5026,0;-5.9257,3.8421,0;-5.4247,4.7074,0;-5.2545,3.0988,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-3.4731,3.0052,0;1.8258,-1.8263,0;;-.868,-1.5137,0;1.4927,-4.0374,0;1.1837,-3.0863,0;2.4437,-3.7284,0;2.1348,-2.7774,0;-.866,1.5,0;-1.7305,-4.0149,0;-1.7319,-3.0149,0;-4.4452,4.5042,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;-4.3391,3.5052,0;-1.7291,-5.0149,0;0,1,0;-1.7333,-2.0149,0;-2.5959,.9975,0;-1.2958,3.2494,0;-3.8995,1.7488,0;-2.5982,4.0026,0;-6.423,3.7898,0;-5.6289,5.1638,0;-5.3584,2.6097,0;1.6472,-4.5129,0;1.0171,-4.1919,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9193,-3.574,0;2.5982,-4.204,0;2.6103,-2.6229,0;-.616,1.933,0;-1.116,1.067,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;1.9803,.2786,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;.433,1.25,0;-1.7284,-5.5149,0;

Duplicates CHEMBL5194202_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194202_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194202_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194202_p7.sdf

Formula	C₂₁H₂₅N₈S
MW	421.54
InChIKey	MJACTWDJXKRKAV-KEVHUVJANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	2.8252
PSA	137.25
MR	120.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	320.79976
PM7_Total_Energy_ev	-4573.17665
PM7_Electronic_Energy_ev	-41504.57671
PM7_Dipole_Debye	13.24583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.984
PM7_LUMO_Energy_ev	-3.603
PM7_COSMO_Area_square_ang	408.78
PM7_COSMO_Volue_cubic_ang	499.07
PM7_Electron_Affinity_ev	3.603
PM7_Ionization_Energy_ev	10.984
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-7.2935
PM7_Electronigativity_ev	7.2935
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	7.207037291694892
OPENEYE_Name	2-[[3-cyclobutyl-7-[(4-pyrazol-1-ylphenyl)methylamino]-1~{H}-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl]ethylammonium
SMILES	c1cc(ccc1CNc2c3c(c(n[nH]3)C4CCC4)nc(n2)SCC[NH3+])n5cccn5
Canonical_SMILES	[NH3+]CCSc1nc(NCc2ccc(cc2)n2cccn2)c2c(n1)c(n[nH]2)C1CCC1
InChI	1/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26)/p+1/fC21H25N8S/h22-23,28H/q+1
InChI_3D	1S/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26)/p+1
AuxInfo	1/1/N:15,5,16,17,1,2,3,4,20,6,7,21,19,8,18,11,12,9,10,13,14,28,29,22,23,25,24,26,27,30/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;d5;s1d2;;d9;s3d4;s9;s10;;;s15;s15;s12s16s17;s8;;s20;d6;s9d14;d12;d13s14;s10s24;s7s11s22;s20;s13s19;s14s21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s26;s28;s28;s29;s28;/rC:-2.5966,1.4975,0;-1.7291,3,0;-3.4672,2.0001,0;-2.5997,3.5026,0;-5.9257,3.8421,0;-5.4247,4.7074,0;-5.2545,3.0988,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-3.4731,3.0052,0;1.8258,-1.8263,0;;-.868,-1.5137,0;1.4927,-4.0374,0;1.1837,-3.0863,0;2.4437,-3.7284,0;2.1348,-2.7774,0;-.866,1.5,0;-1.7305,-4.0149,0;-1.7319,-3.0149,0;-4.4452,4.5042,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;-4.3391,3.5052,0;-1.7291,-5.0149,0;0,1,0;-1.7333,-2.0149,0;-2.5959,.9975,0;-1.2958,3.2494,0;-3.8995,1.7488,0;-2.5982,4.0026,0;-6.423,3.7898,0;-5.6289,5.1638,0;-5.3584,2.6097,0;1.6472,-4.5129,0;1.0171,-4.1919,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9193,-3.574,0;2.5982,-4.204,0;2.6103,-2.6229,0;-.616,1.933,0;-1.116,1.067,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;1.9803,.2786,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;.433,1.25,0;-1.7284,-5.5149,0;
Duplicates	CHEMBL5194202_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194202_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194202_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194202_p7.sdf