CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107968 (8527)

Formula C₂₁H₂₄N₆O₄

MW 424.46

InChIKey ILTIMOPOVHETED-HQOSXFPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

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 0.96

logP 3.0499

PSA 124.6

MR 118.293

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.37058

PM7_Total_Energy_ev -5200.67066

PM7_Electronic_Energy_ev -47183.2517

PM7_Dipole_Debye 2.52743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 393.52

PM7_COSMO_Volue_cubic_ang 509.13

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 2.924214304190378

OPENEYE_Name methyl (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)Nc3c4c(nn(c4ncc3C(=O)N)C)C

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

InChI 1/C21H24N6O4/c1-12-17-18(16(19(22)28)10-23-20(17)26(2)25-12)24-13-5-4-6-14(9-13)31-15-7-8-27(11-15)21(29)30-3/h4-6,9-10,15H,7-8,11H2,1-3H3,(H2,22,28)(H,23,24)/f/h24H,22H2

InChI_3D 1S/C21H24N6O4/c1-12-17-18(16(19(22)28)10-23-20(17)26(2)25-12)24-13-5-4-6-14(9-13)31-15-7-8-27(11-15)21(29)30-3/h4-6,9-10,15H,7-8,11H2,1-3H3,(H2,22,28)(H,23,24)/t15-/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,3,15,16,4,5,17,11,8,10,18,7,6,9,13,12,14,26,22,27,23,24,25,28,29,31,30/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d4;d6s7;d3s4;s6;s6;s7;;;s15;;s15s17;s11;;;s5d12;d11;s12s20s23;s14s16s17;s13;s8s9;d13;d14;s10s18;s14s21;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;s26;s27;/rC:-1.733,3.7612,0;-.8648,3.2649,0;-1.7345,4.7664,0;.0005,4.7689,0;;1.736,1.0058,0;0,1.0058,0;.002,3.7637,0;.868,1.5137,0;-.8677,5.2753,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;-1.2072,10.0627,0;-2.6893,7.0806,0;-2.6898,8.0806,0;-1.1477,7.5847,0;-1.7359,6.7741,0;3.0029,2.2678,0;3.0028,-1.2637,0;-1.5751,11.7552,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.7404,8.3959,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-.2301,10.2751,0;-.8692,6.2753,0;-1.8798,10.8028,0;-2.1653,3.5099,0;-.8641,2.7649,0;-2.1686,5.0145,0;.4339,5.0182,0;-.4327,-.2506,0;-2.7922,6.5913,0;-3.1867,7.1323,0;-3.1869,8.0271,0;-2.7959,8.5692,0;-.7768,7.9201,0;-.7757,7.2507,0;-1.9383,6.3169,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-2.0514,11.9076,0;-1.0989,11.6029,0;-1.4228,12.2315,0;-1.7306,.5008,0;-2.1658,1.2495,0;1.301,3.5137,0;

Duplicates CHEMBL107968

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107968.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107968.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107968.sdf

Formula	C₂₁H₂₄N₆O₄
MW	424.46
InChIKey	ILTIMOPOVHETED-HQOSXFPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
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	0.96
logP	3.0499
PSA	124.6
MR	118.293
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.37058
PM7_Total_Energy_ev	-5200.67066
PM7_Electronic_Energy_ev	-47183.2517
PM7_Dipole_Debye	2.52743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	393.52
PM7_COSMO_Volue_cubic_ang	509.13
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	2.924214304190378
OPENEYE_Name	methyl (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)Nc3c4c(nn(c4ncc3C(=O)N)C)C
Canonical_SMILES	COC(=O)N1CC[C@@H](C1)Oc1cccc(c1)Nc1c(cnc2c1c(C)nn2C)C(=O)N
InChI	1/C21H24N6O4/c1-12-17-18(16(19(22)28)10-23-20(17)26(2)25-12)24-13-5-4-6-14(9-13)31-15-7-8-27(11-15)21(29)30-3/h4-6,9-10,15H,7-8,11H2,1-3H3,(H2,22,28)(H,23,24)/f/h24H,22H2
InChI_3D	1S/C21H24N6O4/c1-12-17-18(16(19(22)28)10-23-20(17)26(2)25-12)24-13-5-4-6-14(9-13)31-15-7-8-27(11-15)21(29)30-3/h4-6,9-10,15H,7-8,11H2,1-3H3,(H2,22,28)(H,23,24)/t15-/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,3,15,16,4,5,17,11,8,10,18,7,6,9,13,12,14,26,22,27,23,24,25,28,29,31,30/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d4;d6s7;d3s4;s6;s6;s7;;;s15;;s15s17;s11;;;s5d12;d11;s12s20s23;s14s16s17;s13;s8s9;d13;d14;s10s18;s14s21;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;s26;s27;/rC:-1.733,3.7612,0;-.8648,3.2649,0;-1.7345,4.7664,0;.0005,4.7689,0;;1.736,1.0058,0;0,1.0058,0;.002,3.7637,0;.868,1.5137,0;-.8677,5.2753,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;-1.2072,10.0627,0;-2.6893,7.0806,0;-2.6898,8.0806,0;-1.1477,7.5847,0;-1.7359,6.7741,0;3.0029,2.2678,0;3.0028,-1.2637,0;-1.5751,11.7552,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-1.7404,8.3959,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-.2301,10.2751,0;-.8692,6.2753,0;-1.8798,10.8028,0;-2.1653,3.5099,0;-.8641,2.7649,0;-2.1686,5.0145,0;.4339,5.0182,0;-.4327,-.2506,0;-2.7922,6.5913,0;-3.1867,7.1323,0;-3.1869,8.0271,0;-2.7959,8.5692,0;-.7768,7.9201,0;-.7757,7.2507,0;-1.9383,6.3169,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-2.0514,11.9076,0;-1.0989,11.6029,0;-1.4228,12.2315,0;-1.7306,.5008,0;-2.1658,1.2495,0;1.301,3.5137,0;
Duplicates	CHEMBL107968
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107968.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107968.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107968.sdf