CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110819 (11710)

Formula C₂₁H₂₄N₆O₃

MW 408.46

InChIKey PRYFIBCTXXWTOW-HQOSXFPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 2.83

PSA 115.37

MR 116.819

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.06624

PM7_Total_Energy_ev -4905.71776

PM7_Electronic_Energy_ev -43299.55239

PM7_Dipole_Debye 3.86173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 405.31

PM7_COSMO_Volue_cubic_ang 484.96

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 3.1638509988171903

OPENEYE_Name 4-[3-[(3~{S})-1-acetylpyrrolidin-3-yl]oxyanilino]-1,3-dimethyl-pyrazolo[3,4-b]pyridine-5-carboxamide

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

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

InChI 1/C21H24N6O3/c1-12-18-19(17(20(22)29)10-23-21(18)26(3)25-12)24-14-5-4-6-15(9-14)30-16-7-8-27(11-16)13(2)28/h4-6,9-10,16H,7-8,11H2,1-3H3,(H2,22,29)(H,23,24)/f/h24H,22H2

InChI_3D 1S/C21H24N6O3/c1-12-18-19(17(20(22)29)10-23-21(18)26(3)25-12)24-14-5-4-6-15(9-14)30-16-7-8-27(11-16)13(2)28/h4-6,9-10,16H,7-8,11H2,1-3H3,(H2,22,29)(H,23,24)/t16-/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,3,15,16,4,5,17,11,14,8,10,18,7,6,9,13,12,26,22,27,23,24,25,29,28,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d4;d6s7;d3s4;s6;s6;s7;;;s15;;s15s17;s11;s14;;s5d12;d11;s12s21s23;s14s16s17;s13;s8s9;d13;d14;s10s18;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:-1.5129,5.6425,0;-.649,5.1387,0;-2.3841,5.1412,0;-1.5188,3.6374,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;-2.3915,4.1361,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;-6.2029,2.5915,0;-4.8658,4.811,0;-5.7319,4.3114,0;-4.5315,3.2239,0;-4.1236,4.1386,0;3.0029,2.2678,0;-7.18,2.8039,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-5.5303,3.3315,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-5.8982,1.639,0;-3.2583,3.6373,0;-1.5114,6.1425,0;-.2156,5.3881,0;-2.816,5.3931,0;-1.5181,3.1374,0;-.4327,-.2506,0;-4.4935,5.1447,0;-5.1591,5.2159,0;-5.9342,4.7687,0;-6.2082,4.159,0;-4.6365,2.735,0;-4.0562,3.0687,0;-3.8288,4.5424,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-7.2862,2.3153,0;-7.0738,3.2925,0;-7.6686,2.9101,0;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 CHEMBL110819

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110819.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110819.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110819.sdf

Formula	C₂₁H₂₄N₆O₃
MW	408.46
InChIKey	PRYFIBCTXXWTOW-HQOSXFPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	2.83
PSA	115.37
MR	116.819
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.06624
PM7_Total_Energy_ev	-4905.71776
PM7_Electronic_Energy_ev	-43299.55239
PM7_Dipole_Debye	3.86173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	405.31
PM7_COSMO_Volue_cubic_ang	484.96
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	3.1638509988171903
OPENEYE_Name	4-[3-[(3~{S})-1-acetylpyrrolidin-3-yl]oxyanilino]-1,3-dimethyl-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILES	c1cc(cc(c1)OC2CCN(C2)C(=O)C)Nc3c4c(nn(c4ncc3C(=O)N)C)C
Canonical_SMILES	CC(=O)N1CC[C@@H](C1)Oc1cccc(c1)Nc1c(cnc2c1c(C)nn2C)C(=O)N
InChI	1/C21H24N6O3/c1-12-18-19(17(20(22)29)10-23-21(18)26(3)25-12)24-14-5-4-6-15(9-14)30-16-7-8-27(11-16)13(2)28/h4-6,9-10,16H,7-8,11H2,1-3H3,(H2,22,29)(H,23,24)/f/h24H,22H2
InChI_3D	1S/C21H24N6O3/c1-12-18-19(17(20(22)29)10-23-21(18)26(3)25-12)24-14-5-4-6-15(9-14)30-16-7-8-27(11-16)13(2)28/h4-6,9-10,16H,7-8,11H2,1-3H3,(H2,22,29)(H,23,24)/t16-/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,3,15,16,4,5,17,11,14,8,10,18,7,6,9,13,12,26,22,27,23,24,25,29,28,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d4;d6s7;d3s4;s6;s6;s7;;;s15;;s15s17;s11;s14;;s5d12;d11;s12s21s23;s14s16s17;s13;s8s9;d13;d14;s10s18;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:-1.5129,5.6425,0;-.649,5.1387,0;-2.3841,5.1412,0;-1.5188,3.6374,0;;1.736,1.0058,0;0,1.0058,0;-.6475,4.1387,0;.868,1.5137,0;-2.3915,4.1361,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;-6.2029,2.5915,0;-4.8658,4.811,0;-5.7319,4.3114,0;-4.5315,3.2239,0;-4.1236,4.1386,0;3.0029,2.2678,0;-7.18,2.8039,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-5.5303,3.3315,0;-1.732,1.0008,0;.868,3.2637,0;-.8704,2.5033,0;-5.8982,1.639,0;-3.2583,3.6373,0;-1.5114,6.1425,0;-.2156,5.3881,0;-2.816,5.3931,0;-1.5181,3.1374,0;-.4327,-.2506,0;-4.4935,5.1447,0;-5.1591,5.2159,0;-5.9342,4.7687,0;-6.2082,4.159,0;-4.6365,2.735,0;-4.0562,3.0687,0;-3.8288,4.5424,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-7.2862,2.3153,0;-7.0738,3.2925,0;-7.6686,2.9101,0;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	CHEMBL110819
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110819.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110819.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110819.sdf