CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196839 (2539679)

Formula C₂₄H₂₉N₅O₃S

MW 467.58

InChIKey XQBXGQQMODBCII-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.3745

PSA 117.71

MR 133.789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.0665

PM7_Total_Energy_ev -5332.56079

PM7_Electronic_Energy_ev -46143.28881

PM7_Dipole_Debye 5.41111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 480.85

PM7_COSMO_Volue_cubic_ang 540.37

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 3.0895113022274945

OPENEYE_Name cyclohexyl-[(3~{S})-3-[[6-(5,6-dimethoxy-3-pyridyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

SMILES c1c2c(ncnc2sc1c3cc(c(nc3)OC)OC)NC4CCN(C4)C(=O)C5CCCCC5

Canonical_SMILES COc1cc(cnc1OC)c1sc2c(c1)c(ncn2)N[C@H]1CCN(C1)C(=O)C1CCCCC1

InChI 1/C24H29N5O3S/c1-31-19-10-16(12-25-22(19)32-2)20-11-18-21(26-14-27-23(18)33-20)28-17-8-9-29(13-17)24(30)15-6-4-3-5-7-15/h10-12,14-15,17H,3-9,13H2,1-2H3,(H,26,27,28)/f/h28H

InChI_3D 1S/C24H29N5O3S/c1-31-19-10-16(12-25-22(19)32-2)20-11-18-21(26-14-27-23(18)33-20)28-17-8-9-29(13-17)24(30)15-6-4-3-5-7-15/h10-12,14-15,17H,3-9,13H2,1-2H3,(H,26,27,28)/t17-/m0/s1

AuxInfo 1/1/N:23,24,13,14,15,16,17,18,19,2,1,3,20,4,21,6,22,5,7,8,9,10,11,12,25,26,27,29,28,30,31,32,33/E:(4,5)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;s2;d1s6;d5;d7;s5;;;s13;s13;s14;s15;;s18;;s12s16s17;s18s20;;;d3s10;d4s9;s4d11;s12s19s20;s9s22;d12;s7s23;s10s24;s8s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s29;/rC:2.6938,-.3125,0;4.787,1.3677,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.787,1.3721,0;3.2858,.5023,0;.868,-.4978,0;6.291,.5024,0;1.736,1.0058,0;2.0773,-4.9473,0;-.8639,-6.9055,0;.1266,-7.043,0;-1.2455,-5.9811,0;.7418,-6.248,0;-.6303,-5.1862,0;3.3354,-2.682,0;3.3339,-3.682,0;1.7928,-3.1831,0;.3665,-5.3156,0;2.3826,-2.3736,0;5.7819,3.1042,0;7.7948,-.357,0;5.7948,-.3718,0;;.868,1.5138,0;2.3838,-3.9954,0;.8675,-1.4978,0;2.7484,-5.6887,0;6.2845,2.2396,0;7.2909,.5068,0;2.6938,1.3169,0;2.8483,-.788,0;4.5364,1.8003,0;4.5391,-.8001,0;-.4337,1.2545,0;-1.3524,-7.0121,0;-.8447,-7.4051,0;-.0267,-7.5189,0;.5689,-7.2761,0;-1.5821,-5.6114,0;-1.6678,-6.2488,0;1.0774,-6.6187,0;1.1657,-5.9828,0;-.4798,-4.7093,0;-1.0733,-4.9543,0;3.4392,-2.1929,0;3.8326,-2.7346,0;3.8311,-3.6295,0;3.439,-4.1708,0;1.4212,-3.5177,0;1.4214,-2.8483,0;.3458,-4.816,0;2.5858,-1.9168,0;5.3496,2.8529,0;6.2142,3.3554,0;5.5306,3.5364,0;7.3629,-.6089,0;8.2267,-.105,0;8.0467,-.7889,0;.4343,-1.7476,0;

Duplicates CHEMBL5196839

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196839.sdf

Formula	C₂₄H₂₉N₅O₃S
MW	467.58
InChIKey	XQBXGQQMODBCII-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.3745
PSA	117.71
MR	133.789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.0665
PM7_Total_Energy_ev	-5332.56079
PM7_Electronic_Energy_ev	-46143.28881
PM7_Dipole_Debye	5.41111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	480.85
PM7_COSMO_Volue_cubic_ang	540.37
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	3.0895113022274945
OPENEYE_Name	cyclohexyl-[(3~{S})-3-[[6-(5,6-dimethoxy-3-pyridyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILES	c1c2c(ncnc2sc1c3cc(c(nc3)OC)OC)NC4CCN(C4)C(=O)C5CCCCC5
Canonical_SMILES	COc1cc(cnc1OC)c1sc2c(c1)c(ncn2)N[C@H]1CCN(C1)C(=O)C1CCCCC1
InChI	1/C24H29N5O3S/c1-31-19-10-16(12-25-22(19)32-2)20-11-18-21(26-14-27-23(18)33-20)28-17-8-9-29(13-17)24(30)15-6-4-3-5-7-15/h10-12,14-15,17H,3-9,13H2,1-2H3,(H,26,27,28)/f/h28H
InChI_3D	1S/C24H29N5O3S/c1-31-19-10-16(12-25-22(19)32-2)20-11-18-21(26-14-27-23(18)33-20)28-17-8-9-29(13-17)24(30)15-6-4-3-5-7-15/h10-12,14-15,17H,3-9,13H2,1-2H3,(H,26,27,28)/t17-/m0/s1
AuxInfo	1/1/N:23,24,13,14,15,16,17,18,19,2,1,3,20,4,21,6,22,5,7,8,9,10,11,12,25,26,27,29,28,30,31,32,33/E:(4,5)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;s2;d1s6;d5;d7;s5;;;s13;s13;s14;s15;;s18;;s12s16s17;s18s20;;;d3s10;d4s9;s4d11;s12s19s20;s9s22;d12;s7s23;s10s24;s8s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s29;/rC:2.6938,-.3125,0;4.787,1.3677,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.787,1.3721,0;3.2858,.5023,0;.868,-.4978,0;6.291,.5024,0;1.736,1.0058,0;2.0773,-4.9473,0;-.8639,-6.9055,0;.1266,-7.043,0;-1.2455,-5.9811,0;.7418,-6.248,0;-.6303,-5.1862,0;3.3354,-2.682,0;3.3339,-3.682,0;1.7928,-3.1831,0;.3665,-5.3156,0;2.3826,-2.3736,0;5.7819,3.1042,0;7.7948,-.357,0;5.7948,-.3718,0;;.868,1.5138,0;2.3838,-3.9954,0;.8675,-1.4978,0;2.7484,-5.6887,0;6.2845,2.2396,0;7.2909,.5068,0;2.6938,1.3169,0;2.8483,-.788,0;4.5364,1.8003,0;4.5391,-.8001,0;-.4337,1.2545,0;-1.3524,-7.0121,0;-.8447,-7.4051,0;-.0267,-7.5189,0;.5689,-7.2761,0;-1.5821,-5.6114,0;-1.6678,-6.2488,0;1.0774,-6.6187,0;1.1657,-5.9828,0;-.4798,-4.7093,0;-1.0733,-4.9543,0;3.4392,-2.1929,0;3.8326,-2.7346,0;3.8311,-3.6295,0;3.439,-4.1708,0;1.4212,-3.5177,0;1.4214,-2.8483,0;.3458,-4.816,0;2.5858,-1.9168,0;5.3496,2.8529,0;6.2142,3.3554,0;5.5306,3.5364,0;7.3629,-.6089,0;8.2267,-.105,0;8.0467,-.7889,0;.4343,-1.7476,0;
Duplicates	CHEMBL5196839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196839.sdf