CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108638 (9258)

Formula C₂₄H₃₀N₆O₄

MW 466.54

InChIKey GCHARFSECXLENM-MJFISYMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 4.2186

PSA 124.6

MR 132.752

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.71658

PM7_Total_Energy_ev -5650.87446

PM7_Electronic_Energy_ev -55034.72059

PM7_Dipole_Debye 1.81594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 445.49

PM7_COSMO_Volue_cubic_ang 576.06

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 3.0547314790746034

OPENEYE_Name ~{tert}-butyl (3~{S})-3-[3-[(5-carbamoyl-1,3-dimethyl-pyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate

SMILES c1cc(cc(c1)OC2CCN(C2)C(=O)OC(C)(C)C)Nc3c4c(nn(c4ncc3C(=O)N)C)C

Canonical_SMILES O=C(N1CC[C@@H](C1)Oc1cccc(c1)Nc1c(cnc2c1c(C)nn2C)C(=O)N)OC(C)(C)C

InChI 1/C24H30N6O4/c1-14-19-20(18(21(25)31)12-26-22(19)29(5)28-14)27-15-7-6-8-16(11-15)33-17-9-10-30(13-17)23(32)34-24(2,3)4/h6-8,11-12,17H,9-10,13H2,1-5H3,(H2,25,31)(H,26,27)/f/h27H,25H2

InChI_3D 1S/C24H30N6O4/c1-14-19-20(18(21(25)31)12-26-22(19)29(5)28-14)27-15-7-6-8-16(11-15)33-17-9-10-30(13-17)23(32)34-24(2,3)4/h6-8,11-12,17H,9-10,13H2,1-5H3,(H2,25,31)(H,26,27)/t17-/m0/s1

AuxInfo 1/1/N:19,20,21,22,23,1,2,3,15,16,4,5,17,11,8,10,18,7,6,9,13,12,14,24,29,25,30,26,27,28,31,32,33,34/E:(2,3,4)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d4;d6s7;d3s4;s6;s6;s7;;;s15;;s15s17;s11;;;;;s20s21s22;s5d12;d11;s12s23s26;s14s16s17;s13;s8s9;d13;d14;s10s18;s14s24;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s29;s29;s30;/rC:-2.3825,4.1362,0;-1.5143,3.6399,0;-2.384,5.1414,0;-.649,5.1439,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;-1.5172,5.6503,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;-.3121,10.1009,0;.9481,7.8369,0;.9457,8.8368,0;-.5949,8.3365,0;-.0044,7.5275,0;3.0029,2.2678,0;-.2565,12.7461,0;-.9007,11.4871,0;1.0025,12.1019,0;3.0028,-1.2637,0;.0509,11.7945,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-.0047,9.1494,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-1.2899,10.3105,0;-1.5187,6.6503,0;.3583,10.843,0;-2.8148,3.8849,0;-1.5136,3.1399,0;-2.8181,5.3895,0;-.2156,5.3932,0;-.4327,-.2506,0;1.0524,7.3479,0;1.4453,7.8899,0;1.4429,8.7848,0;1.0504,9.3257,0;-.9668,8.6707,0;-.966,8.0013,0;.1992,7.0709,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;.2193,12.8998,0;-.7323,12.5924,0;-.4102,13.2219,0;-1.0544,11.9629,0;-.747,11.0113,0;-1.3765,11.3334,0;1.1562,11.6262,0;.8488,12.5777,0;1.4783,12.2556,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-1.7306,.5008,0;-2.1658,1.2495,0;1.301,3.5137,0;

Duplicates CHEMBL108638

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108638.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108638.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108638.sdf

Formula	C₂₄H₃₀N₆O₄
MW	466.54
InChIKey	GCHARFSECXLENM-MJFISYMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	4.2186
PSA	124.6
MR	132.752
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.71658
PM7_Total_Energy_ev	-5650.87446
PM7_Electronic_Energy_ev	-55034.72059
PM7_Dipole_Debye	1.81594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	445.49
PM7_COSMO_Volue_cubic_ang	576.06
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	3.0547314790746034
OPENEYE_Name	~{tert}-butyl (3~{S})-3-[3-[(5-carbamoyl-1,3-dimethyl-pyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate
SMILES	c1cc(cc(c1)OC2CCN(C2)C(=O)OC(C)(C)C)Nc3c4c(nn(c4ncc3C(=O)N)C)C
Canonical_SMILES	O=C(N1CC[C@@H](C1)Oc1cccc(c1)Nc1c(cnc2c1c(C)nn2C)C(=O)N)OC(C)(C)C
InChI	1/C24H30N6O4/c1-14-19-20(18(21(25)31)12-26-22(19)29(5)28-14)27-15-7-6-8-16(11-15)33-17-9-10-30(13-17)23(32)34-24(2,3)4/h6-8,11-12,17H,9-10,13H2,1-5H3,(H2,25,31)(H,26,27)/f/h27H,25H2
InChI_3D	1S/C24H30N6O4/c1-14-19-20(18(21(25)31)12-26-22(19)29(5)28-14)27-15-7-6-8-16(11-15)33-17-9-10-30(13-17)23(32)34-24(2,3)4/h6-8,11-12,17H,9-10,13H2,1-5H3,(H2,25,31)(H,26,27)/t17-/m0/s1
AuxInfo	1/1/N:19,20,21,22,23,1,2,3,15,16,4,5,17,11,8,10,18,7,6,9,13,12,14,24,29,25,30,26,27,28,31,32,33,34/E:(2,3,4)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d4;d6s7;d3s4;s6;s6;s7;;;s15;;s15s17;s11;;;;;s20s21s22;s5d12;d11;s12s23s26;s14s16s17;s13;s8s9;d13;d14;s10s18;s14s24;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s29;s29;s30;/rC:-2.3825,4.1362,0;-1.5143,3.6399,0;-2.384,5.1414,0;-.649,5.1439,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;-1.5172,5.6503,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;-.3121,10.1009,0;.9481,7.8369,0;.9457,8.8368,0;-.5949,8.3365,0;-.0044,7.5275,0;3.0029,2.2678,0;-.2565,12.7461,0;-.9007,11.4871,0;1.0025,12.1019,0;3.0028,-1.2637,0;.0509,11.7945,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-.0047,9.1494,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-1.2899,10.3105,0;-1.5187,6.6503,0;.3583,10.843,0;-2.8148,3.8849,0;-1.5136,3.1399,0;-2.8181,5.3895,0;-.2156,5.3932,0;-.4327,-.2506,0;1.0524,7.3479,0;1.4453,7.8899,0;1.4429,8.7848,0;1.0504,9.3257,0;-.9668,8.6707,0;-.966,8.0013,0;.1992,7.0709,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;.2193,12.8998,0;-.7323,12.5924,0;-.4102,13.2219,0;-1.0544,11.9629,0;-.747,11.0113,0;-1.3765,11.3334,0;1.1562,11.6262,0;.8488,12.5777,0;1.4783,12.2556,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-1.7306,.5008,0;-2.1658,1.2495,0;1.301,3.5137,0;
Duplicates	CHEMBL108638
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108638.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108638.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108638.sdf