CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187378_p7 (2529284)

Formula C₂₁H₂₅N₈S

MW 421.54

InChIKey ORQQCLLJNPKLIL-BFWPMSBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 2.9524

PSA 145.21

MR 121.575

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 275.44167

PM7_Total_Energy_ev -4575.14598

PM7_Electronic_Energy_ev -41718.0113

PM7_Dipole_Debye 10.39404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.207

PM7_LUMO_Energy_ev -4.055

PM7_COSMO_Area_square_ang 411.7

PM7_COSMO_Volue_cubic_ang 506.56

PM7_Electron_Affinity_ev 4.055

PM7_Ionization_Energy_ev 11.207

PM7_Energy_Gap_ev 7.152

PM7_Global_Hardness_ev 3.576

PM7_Global_Softness_ev 0.2796420581655481

PM7_Chemical_Potential_ev -7.631

PM7_Electronigativity_ev 7.631

PM7_Back_Donation_Energy_ev -0.894

PM7_Electrophilicity_ev 8.14208067673378

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

SMILES c1cc(ccc1c2cnccn2)CNc3c4c(c(n[nH]4)C(C)C)nc(n3)SCC[NH3+]

Canonical_SMILES [NH3+]CCSc1nc(NCc2ccc(cc2)c2cnccn2)c2c(n1)c(n[nH]2)C(C)C

InChI 1/C21H24N8S/c1-13(2)17-18-19(29-28-17)20(27-21(26-18)30-10-7-22)25-11-14-3-5-15(6-4-14)16-12-23-8-9-24-16/h3-6,8-9,12-13H,7,10-11,22H2,1-2H3,(H,28,29)(H,25,26,27)/p+1/fC21H25N8S/h22,25,29H/q+1

InChI_3D 1S/C21H24N8S/c1-13(2)17-18-19(29-28-17)20(27-21(26-18)30-10-7-22)25-11-14-3-5-15(6-4-14)16-12-23-8-9-24-16/h3-6,8-9,12-13H,7,10-11,22H2,1-2H3,(H,28,29)(H,25,26,27)/p+1

AuxInfo 1/1/N:16,17,3,4,1,2,19,5,6,20,18,7,21,9,8,12,13,10,11,14,15,28,22,23,29,24,26,25,27,30/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;;d10;s7s8;s10;s11;;;;s9;;s19;s13s16s17;s5d7;s6d12;s10d15;d13;d14s15;s11s25;s19;s14s18;s15s20;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s28;s28;s29;s28;/rC:-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-6.0799,4.5,0;-5.2109,5.0051,0;-5.2081,3.0001,0;-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;3.0858,-2.4684,0;1.1837,-3.0863,0;-.866,1.5,0;-1.7305,-4.0149,0;-1.7319,-3.0149,0;2.1348,-2.7774,0;-6.0742,3.5,0;-4.3362,4.5102,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7291,-5.0149,0;0,1,0;-1.7333,-2.0149,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;-6.5139,4.7482,0;-5.2138,5.5051,0;-5.2074,2.5001,0;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;-.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;2.2893,-3.2529,0;1.9803,.2786,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;.433,1.25,0;-1.7284,-5.5149,0;

Duplicates CHEMBL5187378_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187378_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187378_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187378_p7.sdf

Formula	C₂₁H₂₅N₈S
MW	421.54
InChIKey	ORQQCLLJNPKLIL-BFWPMSBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	2.9524
PSA	145.21
MR	121.575
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	275.44167
PM7_Total_Energy_ev	-4575.14598
PM7_Electronic_Energy_ev	-41718.0113
PM7_Dipole_Debye	10.39404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.207
PM7_LUMO_Energy_ev	-4.055
PM7_COSMO_Area_square_ang	411.7
PM7_COSMO_Volue_cubic_ang	506.56
PM7_Electron_Affinity_ev	4.055
PM7_Ionization_Energy_ev	11.207
PM7_Energy_Gap_ev	7.152
PM7_Global_Hardness_ev	3.576
PM7_Global_Softness_ev	0.2796420581655481
PM7_Chemical_Potential_ev	-7.631
PM7_Electronigativity_ev	7.631
PM7_Back_Donation_Energy_ev	-0.894
PM7_Electrophilicity_ev	8.14208067673378
OPENEYE_Name	2-[[3-isopropyl-7-[(4-pyrazin-2-ylphenyl)methylamino]-1~{H}-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl]ethylammonium
SMILES	c1cc(ccc1c2cnccn2)CNc3c4c(c(n[nH]4)C(C)C)nc(n3)SCC[NH3+]
Canonical_SMILES	[NH3+]CCSc1nc(NCc2ccc(cc2)c2cnccn2)c2c(n1)c(n[nH]2)C(C)C
InChI	1/C21H24N8S/c1-13(2)17-18-19(29-28-17)20(27-21(26-18)30-10-7-22)25-11-14-3-5-15(6-4-14)16-12-23-8-9-24-16/h3-6,8-9,12-13H,7,10-11,22H2,1-2H3,(H,28,29)(H,25,26,27)/p+1/fC21H25N8S/h22,25,29H/q+1
InChI_3D	1S/C21H24N8S/c1-13(2)17-18-19(29-28-17)20(27-21(26-18)30-10-7-22)25-11-14-3-5-15(6-4-14)16-12-23-8-9-24-16/h3-6,8-9,12-13H,7,10-11,22H2,1-2H3,(H,28,29)(H,25,26,27)/p+1
AuxInfo	1/1/N:16,17,3,4,1,2,19,5,6,20,18,7,21,9,8,12,13,10,11,14,15,28,22,23,29,24,26,25,27,30/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;;d10;s7s8;s10;s11;;;;s9;;s19;s13s16s17;s5d7;s6d12;s10d15;d13;d14s15;s11s25;s19;s14s18;s15s20;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s28;s28;s29;s28;/rC:-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-6.0799,4.5,0;-5.2109,5.0051,0;-5.2081,3.0001,0;-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;3.0858,-2.4684,0;1.1837,-3.0863,0;-.866,1.5,0;-1.7305,-4.0149,0;-1.7319,-3.0149,0;2.1348,-2.7774,0;-6.0742,3.5,0;-4.3362,4.5102,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7291,-5.0149,0;0,1,0;-1.7333,-2.0149,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;-6.5139,4.7482,0;-5.2138,5.5051,0;-5.2074,2.5001,0;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;-.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;2.2893,-3.2529,0;1.9803,.2786,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;.433,1.25,0;-1.7284,-5.5149,0;
Duplicates	CHEMBL5187378_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187378_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187378_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187378_p7.sdf