CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198805 (2541741)

Formula C₂₅H₂₆N₆O₃

MW 458.52

InChIKey YHSGEERCVXSMSS-DHDJHLBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.2363

PSA 103.45

MR 135.228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.87513

PM7_Total_Energy_ev -5421.96461

PM7_Electronic_Energy_ev -47604.94536

PM7_Dipole_Debye 6.71516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 479

PM7_COSMO_Volue_cubic_ang 539.99

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 2.559203385127636

OPENEYE_Name 1-[4-[[5-(3-phenoxyazetidine-1-carbonyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-piperidyl]but-2-yn-1-one

SMILES C(#CC)C(=O)N1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C(=O)N4CC(C4)Oc5ccccc5

Canonical_SMILES CC#CC(=O)N1CCC(CC1)Nc1ncnc2c1c(c[nH]2)C(=O)N1CC(C1)Oc1ccccc1

InChI 1/C25H26N6O3/c1-2-6-21(32)30-11-9-17(10-12-30)29-24-22-20(13-26-23(22)27-16-28-24)25(33)31-14-19(15-31)34-18-7-4-3-5-8-18/h3-5,7-8,13,16-17,19H,9-12,14-15H2,1H3,(H2,26,27,28,29)/f/h26,29H

InChI_3D 1S/C25H26N6O3/c1-2-6-21(32)30-11-9-17(10-12-30)29-24-22-20(13-26-23(22)27-16-28-24)25(33)31-14-19(15-31)34-18-7-4-3-5-8-18/h3-5,7-8,13,16-17,19H,9-12,14-15H2,1H3,(H2,26,27,28,29)

AuxInfo 1/1/N:25,2,3,4,5,1,6,7,17,18,19,20,8,21,22,9,23,12,24,11,15,10,13,14,16,28,26,27,31,29,30,32,33,34/E:(4,5)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;;d8s10;d6s7;d10;s10;s1;s11;;;s17;s18;;;s17s18;s21s22;s2;d9s13;s9d14;s8s13;s15s19s20;s16s21s22;s14s23;d15;d16;s12s24;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s28;s31;/rC:-3.0821,5.2914,0;-2.4401,6.0581,0;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;-3.7242,4.5248,0;.309,.951,0;-3.6773,1.8667,0;-2.0475,2.4617,0;-4.022,2.811,0;-2.3922,3.406,0;1.8318,1.9975,0;2.1258,.6143,0;-2.6918,1.6969,0;2.6704,1.4529,0;-1.798,6.8248,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.3813,3.5854,0;1.2872,1.1589,0;-1.8258,1.1969,0;-4.7092,4.6974,0;-.3601,1.6942,0;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;-3.6759,1.3667,0;-4.1696,1.779,0;-1.6145,2.7117,0;-1.7265,2.0784,0;-4.4543,2.5597,0;-4.3453,3.1924,0;-2.3908,3.906,0;-1.8998,3.4923,0;2.1042,2.4168,0;1.4125,2.2698,0;1.8534,.195,0;2.5451,.342,0;-2.8619,1.2267,0;2.9427,1.8722,0;-2.1814,7.1458,0;-1.4147,6.5037,0;-1.477,7.2081,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5198805

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198805.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198805.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198805.sdf

Formula	C₂₅H₂₆N₆O₃
MW	458.52
InChIKey	YHSGEERCVXSMSS-DHDJHLBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.2363
PSA	103.45
MR	135.228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.87513
PM7_Total_Energy_ev	-5421.96461
PM7_Electronic_Energy_ev	-47604.94536
PM7_Dipole_Debye	6.71516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	479
PM7_COSMO_Volue_cubic_ang	539.99
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	2.559203385127636
OPENEYE_Name	1-[4-[[5-(3-phenoxyazetidine-1-carbonyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-piperidyl]but-2-yn-1-one
SMILES	C(#CC)C(=O)N1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C(=O)N4CC(C4)Oc5ccccc5
Canonical_SMILES	CC#CC(=O)N1CCC(CC1)Nc1ncnc2c1c(c[nH]2)C(=O)N1CC(C1)Oc1ccccc1
InChI	1/C25H26N6O3/c1-2-6-21(32)30-11-9-17(10-12-30)29-24-22-20(13-26-23(22)27-16-28-24)25(33)31-14-19(15-31)34-18-7-4-3-5-8-18/h3-5,7-8,13,16-17,19H,9-12,14-15H2,1H3,(H2,26,27,28,29)/f/h26,29H
InChI_3D	1S/C25H26N6O3/c1-2-6-21(32)30-11-9-17(10-12-30)29-24-22-20(13-26-23(22)27-16-28-24)25(33)31-14-19(15-31)34-18-7-4-3-5-8-18/h3-5,7-8,13,16-17,19H,9-12,14-15H2,1H3,(H2,26,27,28,29)
AuxInfo	1/1/N:25,2,3,4,5,1,6,7,17,18,19,20,8,21,22,9,23,12,24,11,15,10,13,14,16,28,26,27,31,29,30,32,33,34/E:(4,5)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;;d8s10;d6s7;d10;s10;s1;s11;;;s17;s18;;;s17s18;s21s22;s2;d9s13;s9d14;s8s13;s15s19s20;s16s21s22;s14s23;d15;d16;s12s24;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s28;s31;/rC:-3.0821,5.2914,0;-2.4401,6.0581,0;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;-3.7242,4.5248,0;.309,.951,0;-3.6773,1.8667,0;-2.0475,2.4617,0;-4.022,2.811,0;-2.3922,3.406,0;1.8318,1.9975,0;2.1258,.6143,0;-2.6918,1.6969,0;2.6704,1.4529,0;-1.798,6.8248,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.3813,3.5854,0;1.2872,1.1589,0;-1.8258,1.1969,0;-4.7092,4.6974,0;-.3601,1.6942,0;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;-3.6759,1.3667,0;-4.1696,1.779,0;-1.6145,2.7117,0;-1.7265,2.0784,0;-4.4543,2.5597,0;-4.3453,3.1924,0;-2.3908,3.906,0;-1.8998,3.4923,0;2.1042,2.4168,0;1.4125,2.2698,0;1.8534,.195,0;2.5451,.342,0;-2.8619,1.2267,0;2.9427,1.8722,0;-2.1814,7.1458,0;-1.4147,6.5037,0;-1.477,7.2081,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5198805
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198805.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198805.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198805.sdf