CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197246 (2540107)

Formula C₂₁H₂₂N₆O₃

MW 406.44

InChIKey LHBTYLZUMLEPKN-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.9772

PSA 112.24

MR 115.469

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.18114

PM7_Total_Energy_ev -4877.19218

PM7_Electronic_Energy_ev -40206.99812

PM7_Dipole_Debye 7.58024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 425.62

PM7_COSMO_Volue_cubic_ang 476.77

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 2.711498400196899

OPENEYE_Name ~{N}-[2-[[5-(3-phenoxyazetidine-1-carbonyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide

SMILES c1ccc(cc1)OC2CN(C2)C(=O)c3c[nH]c4c3c(ncn4)NCCNC(=O)C=C

Canonical_SMILES C=CC(=O)NCCNc1ncnc2c1c(c[nH]2)C(=O)N1CC(C1)Oc1ccccc1

InChI 1/C21H22N6O3/c1-2-17(28)22-8-9-23-19-18-16(10-24-20(18)26-13-25-19)21(29)27-11-15(12-27)30-14-6-4-3-5-7-14/h2-7,10,13,15H,1,8-9,11-12H2,(H,22,28)(H2,23,24,25,26)/f/h22-24H

InChI_3D 1S/C21H22N6O3/c1-2-17(28)22-8-9-23-19-18-16(10-24-20(18)26-13-25-19)21(29)27-11-15(12-27)30-14-6-4-3-5-7-14/h2-7,10,13,15H,1,8-9,11-12H2,(H,22,28)(H2,23,24,25,26)

AuxInfo 1/1/N:13,14,1,2,3,4,5,21,20,6,17,18,7,10,19,9,16,8,12,11,15,27,26,24,23,22,25,29,28,30/E:(4,5)(6,7)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s8;d4s5;d8;s8;;d13;s9;s14;;;s17s18;;s20;d7s11;s7d12;s6s11;s15s17s18;s12s20;s16s21;d15;d16;s10s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;s27;/rC:6.1914,2.2748,0;5.3543,2.8219,0;6.1419,1.276,0;4.4586,2.3656,0;5.2463,.8197,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;4.4001,1.3622,0;-.9578,-1.3181,0;-1.8258,.1969,0;-5.2899,5.1969,0;-5.2899,4.1969,0;.309,.951,0;-4.4239,3.6969,0;1.8318,1.9975,0;2.1258,.6143,0;2.6704,1.4529,0;-2.6918,1.6969,0;-3.5579,2.1969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;1.2872,1.1589,0;-1.8258,1.1969,0;-4.4239,2.6969,0;-.3601,1.6942,0;-3.5578,4.1969,0;3.5091,.9082,0;6.6369,2.5018,0;5.3812,3.3212,0;6.5616,1.0043,0;4.0401,2.6392,0;5.2215,.3203,0;1.092,-.8146,0;-3.1265,-1.5674,0;-5.7229,5.4469,0;-4.8569,5.4469,0;-5.7229,3.9469,0;2.1042,2.4168,0;1.4125,2.2698,0;1.8534,.195,0;2.5451,.342,0;2.9427,1.8722,0;-2.9418,1.2639,0;-2.4418,2.1299,0;-3.8079,1.7639,0;-3.3079,2.6299,0;.1545,-2.1049,0;-1.3928,1.4469,0;-4.8569,2.4469,0;

Duplicates CHEMBL5197246

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197246.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197246.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197246.sdf

Formula	C₂₁H₂₂N₆O₃
MW	406.44
InChIKey	LHBTYLZUMLEPKN-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.9772
PSA	112.24
MR	115.469
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.18114
PM7_Total_Energy_ev	-4877.19218
PM7_Electronic_Energy_ev	-40206.99812
PM7_Dipole_Debye	7.58024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	425.62
PM7_COSMO_Volue_cubic_ang	476.77
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	2.711498400196899
OPENEYE_Name	~{N}-[2-[[5-(3-phenoxyazetidine-1-carbonyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide
SMILES	c1ccc(cc1)OC2CN(C2)C(=O)c3c[nH]c4c3c(ncn4)NCCNC(=O)C=C
Canonical_SMILES	C=CC(=O)NCCNc1ncnc2c1c(c[nH]2)C(=O)N1CC(C1)Oc1ccccc1
InChI	1/C21H22N6O3/c1-2-17(28)22-8-9-23-19-18-16(10-24-20(18)26-13-25-19)21(29)27-11-15(12-27)30-14-6-4-3-5-7-14/h2-7,10,13,15H,1,8-9,11-12H2,(H,22,28)(H2,23,24,25,26)/f/h22-24H
InChI_3D	1S/C21H22N6O3/c1-2-17(28)22-8-9-23-19-18-16(10-24-20(18)26-13-25-19)21(29)27-11-15(12-27)30-14-6-4-3-5-7-14/h2-7,10,13,15H,1,8-9,11-12H2,(H,22,28)(H2,23,24,25,26)
AuxInfo	1/1/N:13,14,1,2,3,4,5,21,20,6,17,18,7,10,19,9,16,8,12,11,15,27,26,24,23,22,25,29,28,30/E:(4,5)(6,7)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s8;d4s5;d8;s8;;d13;s9;s14;;;s17s18;;s20;d7s11;s7d12;s6s11;s15s17s18;s12s20;s16s21;d15;d16;s10s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;s27;/rC:6.1914,2.2748,0;5.3543,2.8219,0;6.1419,1.276,0;4.4586,2.3656,0;5.2463,.8197,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;4.4001,1.3622,0;-.9578,-1.3181,0;-1.8258,.1969,0;-5.2899,5.1969,0;-5.2899,4.1969,0;.309,.951,0;-4.4239,3.6969,0;1.8318,1.9975,0;2.1258,.6143,0;2.6704,1.4529,0;-2.6918,1.6969,0;-3.5579,2.1969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;1.2872,1.1589,0;-1.8258,1.1969,0;-4.4239,2.6969,0;-.3601,1.6942,0;-3.5578,4.1969,0;3.5091,.9082,0;6.6369,2.5018,0;5.3812,3.3212,0;6.5616,1.0043,0;4.0401,2.6392,0;5.2215,.3203,0;1.092,-.8146,0;-3.1265,-1.5674,0;-5.7229,5.4469,0;-4.8569,5.4469,0;-5.7229,3.9469,0;2.1042,2.4168,0;1.4125,2.2698,0;1.8534,.195,0;2.5451,.342,0;2.9427,1.8722,0;-2.9418,1.2639,0;-2.4418,2.1299,0;-3.8079,1.7639,0;-3.3079,2.6299,0;.1545,-2.1049,0;-1.3928,1.4469,0;-4.8569,2.4469,0;
Duplicates	CHEMBL5197246
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197246.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197246.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197246.sdf