CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188432 (2530405)

Formula C₂₄H₂₆N₆O₃

MW 446.51

InChIKey XHGHIJJNDVYRQW-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

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 1.65

logP 2.399

PSA 103.45

MR 131.785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.57859

PM7_Total_Energy_ev -5299.83565

PM7_Electronic_Energy_ev -46401.57968

PM7_Dipole_Debye 6.0986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 461.08

PM7_COSMO_Volue_cubic_ang 527.06

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -4.5505

PM7_Electronigativity_ev 4.5505

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 2.552958975465417

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

SMILES c1ccc(cc1)OC2CN(C2)C(=O)c3c[nH]c4c3c(ncn4)NC5CCN(CC5)C(=O)C=C

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

InChI 1/C24H26N6O3/c1-2-20(31)29-10-8-16(9-11-29)28-23-21-19(12-25-22(21)26-15-27-23)24(32)30-13-18(14-30)33-17-6-4-3-5-7-17/h2-7,12,15-16,18H,1,8-11,13-14H2,(H2,25,26,27,28)/f/h25,28H

InChI_3D 1S/C24H26N6O3/c1-2-20(31)29-10-8-16(9-11-29)28-23-21-19(12-25-22(21)26-15-27-23)24(32)30-13-18(14-30)33-17-6-4-3-5-7-17/h2-7,12,15-16,18H,1,8-11,13-14H2,(H2,25,26,27,28)

AuxInfo 1/1/N:13,14,1,2,3,4,5,17,18,19,20,6,21,22,7,23,10,24,9,16,8,11,12,15,27,25,26,30,29,28,32,31,33/E:(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s8;d4s5;d8;s8;;d13;s9;s14;;;s17;s18;;;s17s18;s21s22;d7s11;s7d12;s6s11;s15s21s22;s16s19s20;s12s23;d15;d16;s10s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s30;/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;-5.7016,6.0118,0;-5.3587,5.0724,0;.309,.951,0;-4.3737,4.8998,0;-4.3268,2.2417,0;-2.6971,2.8367,0;-4.6716,3.186,0;-3.0418,3.781,0;1.8318,1.9975,0;2.1258,.6143,0;-3.3413,2.0719,0;2.6704,1.4529,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;1.2872,1.1589,0;-4.0308,3.9604,0;-1.8258,1.1969,0;-.3601,1.6942,0;-3.7317,5.6664,0;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;-6.1941,6.0982,0;-5.3806,6.3951,0;-5.6797,4.6891,0;-4.3254,1.7417,0;-4.8191,2.154,0;-2.264,3.0867,0;-2.376,2.4534,0;-5.1038,2.9347,0;-4.9948,3.5674,0;-3.0403,4.281,0;-2.5493,3.8673,0;2.1042,2.4168,0;1.4125,2.2698,0;1.8534,.195,0;2.5451,.342,0;-3.5114,1.6017,0;2.9427,1.8722,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5188432

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188432.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188432.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188432.sdf

Formula	C₂₄H₂₆N₆O₃
MW	446.51
InChIKey	XHGHIJJNDVYRQW-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
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	1.65
logP	2.399
PSA	103.45
MR	131.785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.57859
PM7_Total_Energy_ev	-5299.83565
PM7_Electronic_Energy_ev	-46401.57968
PM7_Dipole_Debye	6.0986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	461.08
PM7_COSMO_Volue_cubic_ang	527.06
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-4.5505
PM7_Electronigativity_ev	4.5505
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	2.552958975465417
OPENEYE_Name	1-[4-[[5-(3-phenoxyazetidine-1-carbonyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one
SMILES	c1ccc(cc1)OC2CN(C2)C(=O)c3c[nH]c4c3c(ncn4)NC5CCN(CC5)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)Nc1ncnc2c1c(c[nH]2)C(=O)N1CC(C1)Oc1ccccc1
InChI	1/C24H26N6O3/c1-2-20(31)29-10-8-16(9-11-29)28-23-21-19(12-25-22(21)26-15-27-23)24(32)30-13-18(14-30)33-17-6-4-3-5-7-17/h2-7,12,15-16,18H,1,8-11,13-14H2,(H2,25,26,27,28)/f/h25,28H
InChI_3D	1S/C24H26N6O3/c1-2-20(31)29-10-8-16(9-11-29)28-23-21-19(12-25-22(21)26-15-27-23)24(32)30-13-18(14-30)33-17-6-4-3-5-7-17/h2-7,12,15-16,18H,1,8-11,13-14H2,(H2,25,26,27,28)
AuxInfo	1/1/N:13,14,1,2,3,4,5,17,18,19,20,6,21,22,7,23,10,24,9,16,8,11,12,15,27,25,26,30,29,28,32,31,33/E:(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s8;d4s5;d8;s8;;d13;s9;s14;;;s17;s18;;;s17s18;s21s22;d7s11;s7d12;s6s11;s15s21s22;s16s19s20;s12s23;d15;d16;s10s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s30;/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;-5.7016,6.0118,0;-5.3587,5.0724,0;.309,.951,0;-4.3737,4.8998,0;-4.3268,2.2417,0;-2.6971,2.8367,0;-4.6716,3.186,0;-3.0418,3.781,0;1.8318,1.9975,0;2.1258,.6143,0;-3.3413,2.0719,0;2.6704,1.4529,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;1.2872,1.1589,0;-4.0308,3.9604,0;-1.8258,1.1969,0;-.3601,1.6942,0;-3.7317,5.6664,0;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;-6.1941,6.0982,0;-5.3806,6.3951,0;-5.6797,4.6891,0;-4.3254,1.7417,0;-4.8191,2.154,0;-2.264,3.0867,0;-2.376,2.4534,0;-5.1038,2.9347,0;-4.9948,3.5674,0;-3.0403,4.281,0;-2.5493,3.8673,0;2.1042,2.4168,0;1.4125,2.2698,0;1.8534,.195,0;2.5451,.342,0;-3.5114,1.6017,0;2.9427,1.8722,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5188432
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188432.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188432.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188432.sdf