CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190816 (2533075)

Formula C₃₁H₃₂N₆O₄S

MW 584.69

InChIKey XJKTXWSMMWPNTP-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.45

logP 5.8013

PSA 133.97

MR 168.427

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.25286

PM7_Total_Energy_ev -6712.46098

PM7_Electronic_Energy_ev -65784.61267

PM7_Dipole_Debye 8.67641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 565.63

PM7_COSMO_Volue_cubic_ang 672.11

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 2.9357243431008393

OPENEYE_Name 7-cyclopentyl-~{N},~{N}-dimethyl-2-[4-(5-morpholino-7-oxo-thieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

SMILES c1cc(ccc1c2csc3c2oc(cc3=O)N4CCOCC4)Nc5ncc6cc(n(c6n5)C7CCCC7)C(=O)N(C)C

Canonical_SMILES CN(C(=O)c1cc2c(n1C1CCCC1)nc(nc2)Nc1ccc(cc1)c1csc2c1oc(cc2=O)N1CCOCC1)C

InChI 1/C31H32N6O4S/c1-35(2)30(39)24-15-20-17-32-31(34-29(20)37(24)22-5-3-4-6-22)33-21-9-7-19(8-10-21)23-18-42-28-25(38)16-26(41-27(23)28)36-11-13-40-14-12-36/h7-10,15-18,22H,3-6,11-14H2,1-2H3,(H,32,33,34)/f/h33H

InChI_3D 1S/C31H32N6O4S/c1-35(2)30(39)24-15-20-17-32-31(34-29(20)37(24)22-5-3-4-6-22)33-21-9-7-19(8-10-21)23-18-42-28-25(38)16-26(41-27(23)28)36-11-13-40-14-12-36/h7-10,15-18,22H,3-6,11-14H2,1-2H3,(H,32,33,34)

AuxInfo 1/1/N:30,31,21,22,23,24,1,2,3,4,25,26,27,28,5,17,6,7,9,8,11,29,10,14,18,19,12,13,15,20,16,32,36,33,37,35,34,38,39,41,40,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s5d6;s1d2;d7s9;s3d4;s10;d12;d5;s8;;;s13s17;d17;s14;;s21;s21;s22;;;s25;s26;s23s24;;;s6d16;d15s16;s14s15s29;s19s25s26;s11s16;s20s30s31;d18;d20;s12s19;s27s28;s7s13;s1;s2;s3;s4;s5;s6;s7;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s36;/rC:-5.3044,.1873,0;-6.1698,-1.3165,0;-4.4332,-.3141,0;-5.2986,-1.8179,0;;-1.8258,.1969,0;-7.1418,1.1838,0;-.9578,-.311,0;-6.1683,-.3165,0;-7.035,.1823,0;-4.4258,-1.3192,0;-7.9545,-.2286,0;-8.6295,.5189,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-9.9179,-.6446,0;-9.6141,.3141,0;-9.2438,-1.3911,0;1.592,-.8145,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-8.8767,-3.0823,0;-10.5283,-2.5509,0;-9.1846,-4.0392,0;-10.8362,-3.5078,0;.5407,-3.2938,0;3.0919,.0516,0;1.5919,.9175,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-9.5501,-2.343,0;-3.5591,-1.818,0;2.0919,.0515,0;-10.2843,1.0563,0;2.0921,-1.6805,0;-8.2659,-1.1789,0;-10.1659,-4.2568,0;-8.1271,1.3916,0;-5.3058,.6873,0;-6.6028,-1.5665,0;-4.0013,-.0622,0;-5.2994,-2.3179,0;.1545,.4755,0;-1.8258,.6969,0;-6.7707,1.5189,0;-10.4065,-.7507,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;-8.5708,-2.6869,0;-8.4343,-3.3154,0;-11.0236,-2.4822,0;-10.5462,-2.0512,0;-8.6891,-4.1064,0;-9.1638,-4.5388,0;-11.1445,-3.9014,0;-11.2779,-3.2734,0;.9971,-3.0895,0;3.092,-.4484,0;3.0919,.5516,0;3.5919,.0516,0;2.0249,1.1675,0;1.1589,.6675,0;1.3419,1.3505,0;-3.5584,-2.318,0;

Duplicates CHEMBL5190816

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190816.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190816.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190816.sdf

Formula	C₃₁H₃₂N₆O₄S
MW	584.69
InChIKey	XJKTXWSMMWPNTP-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.45
logP	5.8013
PSA	133.97
MR	168.427
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.25286
PM7_Total_Energy_ev	-6712.46098
PM7_Electronic_Energy_ev	-65784.61267
PM7_Dipole_Debye	8.67641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	565.63
PM7_COSMO_Volue_cubic_ang	672.11
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	2.9357243431008393
OPENEYE_Name	7-cyclopentyl-~{N},~{N}-dimethyl-2-[4-(5-morpholino-7-oxo-thieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILES	c1cc(ccc1c2csc3c2oc(cc3=O)N4CCOCC4)Nc5ncc6cc(n(c6n5)C7CCCC7)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)c1cc2c(n1C1CCCC1)nc(nc2)Nc1ccc(cc1)c1csc2c1oc(cc2=O)N1CCOCC1)C
InChI	1/C31H32N6O4S/c1-35(2)30(39)24-15-20-17-32-31(34-29(20)37(24)22-5-3-4-6-22)33-21-9-7-19(8-10-21)23-18-42-28-25(38)16-26(41-27(23)28)36-11-13-40-14-12-36/h7-10,15-18,22H,3-6,11-14H2,1-2H3,(H,32,33,34)/f/h33H
InChI_3D	1S/C31H32N6O4S/c1-35(2)30(39)24-15-20-17-32-31(34-29(20)37(24)22-5-3-4-6-22)33-21-9-7-19(8-10-21)23-18-42-28-25(38)16-26(41-27(23)28)36-11-13-40-14-12-36/h7-10,15-18,22H,3-6,11-14H2,1-2H3,(H,32,33,34)
AuxInfo	1/1/N:30,31,21,22,23,24,1,2,3,4,25,26,27,28,5,17,6,7,9,8,11,29,10,14,18,19,12,13,15,20,16,32,36,33,37,35,34,38,39,41,40,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s5d6;s1d2;d7s9;s3d4;s10;d12;d5;s8;;;s13s17;d17;s14;;s21;s21;s22;;;s25;s26;s23s24;;;s6d16;d15s16;s14s15s29;s19s25s26;s11s16;s20s30s31;d18;d20;s12s19;s27s28;s7s13;s1;s2;s3;s4;s5;s6;s7;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s36;/rC:-5.3044,.1873,0;-6.1698,-1.3165,0;-4.4332,-.3141,0;-5.2986,-1.8179,0;;-1.8258,.1969,0;-7.1418,1.1838,0;-.9578,-.311,0;-6.1683,-.3165,0;-7.035,.1823,0;-4.4258,-1.3192,0;-7.9545,-.2286,0;-8.6295,.5189,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-9.9179,-.6446,0;-9.6141,.3141,0;-9.2438,-1.3911,0;1.592,-.8145,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-8.8767,-3.0823,0;-10.5283,-2.5509,0;-9.1846,-4.0392,0;-10.8362,-3.5078,0;.5407,-3.2938,0;3.0919,.0516,0;1.5919,.9175,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-9.5501,-2.343,0;-3.5591,-1.818,0;2.0919,.0515,0;-10.2843,1.0563,0;2.0921,-1.6805,0;-8.2659,-1.1789,0;-10.1659,-4.2568,0;-8.1271,1.3916,0;-5.3058,.6873,0;-6.6028,-1.5665,0;-4.0013,-.0622,0;-5.2994,-2.3179,0;.1545,.4755,0;-1.8258,.6969,0;-6.7707,1.5189,0;-10.4065,-.7507,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;-8.5708,-2.6869,0;-8.4343,-3.3154,0;-11.0236,-2.4822,0;-10.5462,-2.0512,0;-8.6891,-4.1064,0;-9.1638,-4.5388,0;-11.1445,-3.9014,0;-11.2779,-3.2734,0;.9971,-3.0895,0;3.092,-.4484,0;3.0919,.5516,0;3.5919,.0516,0;2.0249,1.1675,0;1.1589,.6675,0;1.3419,1.3505,0;-3.5584,-2.318,0;
Duplicates	CHEMBL5190816
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190816.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190816.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190816.sdf