CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198145_t0 (2541052)

Formula C₁₈H₁₉N₇S

MW 365.46

InChIKey RZIMRMUSPRWREZ-HXGZPYFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.8402

PSA 133.97

MR 104.89

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.6973

PM7_Total_Energy_ev -3945.79716

PM7_Electronic_Energy_ev -30445.59228

PM7_Dipole_Debye 8.40147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 387.85

PM7_COSMO_Volue_cubic_ang 424.98

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 2.5319089256092893

OPENEYE_Name 7-[[4-(1~{H}-imidazol-4-yl)phenyl]methylamino]-3-isopropyl-1~{H}-pyrazolo[4,3-d]pyrimidine-5-thiol

SMILES c1cc(ccc1c2c[nH]cn2)CNc3c4c(c(n[nH]4)C(C)C)nc(n3)S

Canonical_SMILES Sc1nc(NCc2ccc(cc2)c2c[nH]cn2)c2c(n1)c(n[nH]2)C(C)C

InChI 1/C18H19N7S/c1-10(2)14-15-16(25-24-14)17(23-18(26)22-15)20-7-11-3-5-12(6-4-11)13-8-19-9-21-13/h3-6,8-10H,7H2,1-2H3,(H,19,21)(H,24,25)(H2,20,22,23,26)/f/h19-20,25-26H

InChI_3D 1S/C18H19N7S/c1-10(2)14-15-16(25-24-14)17(23-18(26)22-15)20-7-11-3-5-12(6-4-11)13-8-19-9-21-13/h3-6,8-10H,7H2,1-2H3,(H,19,21)(H,24,25)(H2,20,22,23,26)

AuxInfo 1/1/N:15,16,3,4,1,2,17,5,6,18,8,7,11,12,9,10,13,14,23,25,19,20,22,21,24,26/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;d9;d5s7;s9;s10;;;;s8;s12s15s16;d6s11;s9d14;d12;d13s14;s5s6;s10s21;s13s17;s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s23;s24;s25;s26;/rC:-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-5.2532,3.0997,0;-5.4247,4.7102,0;-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;2.1348,-2.7774,0;-4.4451,4.501,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-5.9261,3.8398,0;1.8258,-.1969,0;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;-5.3564,2.6104,0;-5.628,5.1669,0;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;2.2893,-3.2529,0;-6.4232,3.7861,0;1.9803,.2786,0;.433,1.25,0;-1.7326,-2.5149,0;

Duplicates CHEMBL5198145_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198145_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198145_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198145_t0.sdf

Formula	C₁₈H₁₉N₇S
MW	365.46
InChIKey	RZIMRMUSPRWREZ-HXGZPYFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.8402
PSA	133.97
MR	104.89
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.6973
PM7_Total_Energy_ev	-3945.79716
PM7_Electronic_Energy_ev	-30445.59228
PM7_Dipole_Debye	8.40147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	387.85
PM7_COSMO_Volue_cubic_ang	424.98
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	2.5319089256092893
OPENEYE_Name	7-[[4-(1~{H}-imidazol-4-yl)phenyl]methylamino]-3-isopropyl-1~{H}-pyrazolo[4,3-d]pyrimidine-5-thiol
SMILES	c1cc(ccc1c2c[nH]cn2)CNc3c4c(c(n[nH]4)C(C)C)nc(n3)S
Canonical_SMILES	Sc1nc(NCc2ccc(cc2)c2c[nH]cn2)c2c(n1)c(n[nH]2)C(C)C
InChI	1/C18H19N7S/c1-10(2)14-15-16(25-24-14)17(23-18(26)22-15)20-7-11-3-5-12(6-4-11)13-8-19-9-21-13/h3-6,8-10H,7H2,1-2H3,(H,19,21)(H,24,25)(H2,20,22,23,26)/f/h19-20,25-26H
InChI_3D	1S/C18H19N7S/c1-10(2)14-15-16(25-24-14)17(23-18(26)22-15)20-7-11-3-5-12(6-4-11)13-8-19-9-21-13/h3-6,8-10H,7H2,1-2H3,(H,19,21)(H,24,25)(H2,20,22,23,26)
AuxInfo	1/1/N:15,16,3,4,1,2,17,5,6,18,8,7,11,12,9,10,13,14,23,25,19,20,22,21,24,26/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;d9;d5s7;s9;s10;;;;s8;s12s15s16;d6s11;s9d14;d12;d13s14;s5s6;s10s21;s13s17;s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s23;s24;s25;s26;/rC:-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-5.2532,3.0997,0;-5.4247,4.7102,0;-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;2.1348,-2.7774,0;-4.4451,4.501,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-5.9261,3.8398,0;1.8258,-.1969,0;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;-5.3564,2.6104,0;-5.628,5.1669,0;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;2.2893,-3.2529,0;-6.4232,3.7861,0;1.9803,.2786,0;.433,1.25,0;-1.7326,-2.5149,0;
Duplicates	CHEMBL5198145_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198145_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198145_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198145_t0.sdf