CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195127 (2537802)

Formula C₂₃H₂₄N₆OS

MW 432.54

InChIKey OKTBGBBXWGXZHP-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.4519

PSA 124.91

MR 123.67

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.1422

PM7_Total_Energy_ev -4735.42389

PM7_Electronic_Energy_ev -39537.17721

PM7_Dipole_Debye 7.66067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.148

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 457.99

PM7_COSMO_Volue_cubic_ang 508.72

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.148

PM7_Energy_Gap_ev 7.173

PM7_Global_Hardness_ev 3.5865

PM7_Global_Softness_ev 0.27882336539802033

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -0.896625

PM7_Electrophilicity_ev 2.9007782308657464

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

SMILES c1ccnc(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CCC5)nc(n3)SCCO

Canonical_SMILES OCCSc1nc(NCc2ccc(cc2)c2ccccn2)c2c(n1)c(n[nH]2)C1CCC1

InChI 1/C23H24N6OS/c30-12-13-31-23-26-20-19(17-4-3-5-17)28-29-21(20)22(27-23)25-14-15-7-9-16(10-8-15)18-6-1-2-11-24-18/h1-2,6-11,17,30H,3-5,12-14H2,(H,28,29)(H,25,26,27)/f/h25,29H

InChI_3D 1S/C23H24N6OS/c30-12-13-31-23-26-20-19(17-4-3-5-17)28-29-21(20)22(27-23)25-14-15-7-9-16(10-8-15)18-6-1-2-11-24-18/h1-2,6-11,17,30H,3-5,12-14H2,(H,28,29)(H,25,26,27)

AuxInfo 1/1/N:1,2,17,18,19,7,5,6,3,4,8,22,23,21,10,9,20,13,14,11,12,15,16,24,29,25,27,26,28,30,31/E:(4,5)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;;d11;d7s9;s11;s12;;;s17;s17;s14s18s19;s10;;s22;d8s13;s11d16;d14;d15s16;s12s26;s15s21;s22;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s28;s29;s30;/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;1.4927,-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;-4.3362,4.5103,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;-1.7291,-5.0149,0;-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;1.6472,-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;.433,1.25,0;-1.2958,-5.2643,0;

Duplicates CHEMBL5195127

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195127.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195127.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195127.sdf

Formula	C₂₃H₂₄N₆OS
MW	432.54
InChIKey	OKTBGBBXWGXZHP-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.4519
PSA	124.91
MR	123.67
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.1422
PM7_Total_Energy_ev	-4735.42389
PM7_Electronic_Energy_ev	-39537.17721
PM7_Dipole_Debye	7.66067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.148
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	457.99
PM7_COSMO_Volue_cubic_ang	508.72
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.148
PM7_Energy_Gap_ev	7.173
PM7_Global_Hardness_ev	3.5865
PM7_Global_Softness_ev	0.27882336539802033
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-0.896625
PM7_Electrophilicity_ev	2.9007782308657464
OPENEYE_Name	2-[[3-cyclobutyl-7-[[4-(2-pyridyl)phenyl]methylamino]-1~{H}-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl]ethanol
SMILES	c1ccnc(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CCC5)nc(n3)SCCO
Canonical_SMILES	OCCSc1nc(NCc2ccc(cc2)c2ccccn2)c2c(n1)c(n[nH]2)C1CCC1
InChI	1/C23H24N6OS/c30-12-13-31-23-26-20-19(17-4-3-5-17)28-29-21(20)22(27-23)25-14-15-7-9-16(10-8-15)18-6-1-2-11-24-18/h1-2,6-11,17,30H,3-5,12-14H2,(H,28,29)(H,25,26,27)/f/h25,29H
InChI_3D	1S/C23H24N6OS/c30-12-13-31-23-26-20-19(17-4-3-5-17)28-29-21(20)22(27-23)25-14-15-7-9-16(10-8-15)18-6-1-2-11-24-18/h1-2,6-11,17,30H,3-5,12-14H2,(H,28,29)(H,25,26,27)
AuxInfo	1/1/N:1,2,17,18,19,7,5,6,3,4,8,22,23,21,10,9,20,13,14,11,12,15,16,24,29,25,27,26,28,30,31/E:(4,5)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;;d11;d7s9;s11;s12;;;s17;s17;s14s18s19;s10;;s22;d8s13;s11d16;d14;d15s16;s12s26;s15s21;s22;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s28;s29;s30;/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;1.4927,-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;-4.3362,4.5103,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;-1.7291,-5.0149,0;-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;1.6472,-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;.433,1.25,0;-1.2958,-5.2643,0;
Duplicates	CHEMBL5195127
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195127.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195127.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195127.sdf