CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192748 (2535176)

Formula C₂₆H₃₀N₆O₃

MW 474.56

InChIKey UXDDDPOOLGYLCN-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

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 2.16

logP 2.955

PSA 103.45

MR 141.558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.14465

PM7_Total_Energy_ev -5599.85435

PM7_Electronic_Energy_ev -54127.07991

PM7_Dipole_Debye 3.13098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 463.34

PM7_COSMO_Volue_cubic_ang 589.06

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -4.422

PM7_Electronigativity_ev 4.422

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 2.4063603248830914

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

SMILES c1cc(cc(c1)OC2CN(C2)C(=O)c3c[nH]c4c3c(ncn4)NCC5CCN(CC5)C(=O)C=C)C

Canonical_SMILES C=CC(=O)N1CCC(CC1)CNc1ncnc2c1c(c[nH]2)C(=O)N1CC(C1)Oc1cccc(c1)C

InChI 1/C26H30N6O3/c1-3-22(33)31-9-7-18(8-10-31)12-27-24-23-21(13-28-25(23)30-16-29-24)26(34)32-14-20(15-32)35-19-6-4-5-17(2)11-19/h3-6,11,13,16,18,20H,1,7-10,12,14-15H2,2H3,(H2,27,28,29,30)/f/h27-28H

InChI_3D 1S/C26H30N6O3/c1-3-22(33)31-9-7-18(8-10-31)12-27-24-23-21(13-28-25(23)30-16-29-24)26(34)32-14-20(15-32)35-19-6-4-5-17(2)11-19/h3-6,11,13,16,18,20H,1,7-10,12,14-15H2,2H3,(H2,27,28,29,30)

AuxInfo 1/1/N:13,25,14,1,2,3,17,18,19,20,4,26,5,21,22,6,9,23,10,24,8,16,7,12,11,15,32,29,28,27,31,30,34,33,35/E:(7,8)(9,10)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d5s7;s2d4;d3s4;d7;s7;;d13;s8;s14;;;s17;s18;;;s17s18;s21s22;s9;s23;d6s11;s6d12;s5s11;s15s21s22;s16s19s20;s12s26;d15;d16;s10s24;s1;s2;s3;s4;s5;s6;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s29;s32;/rC:5.9833,2.4134,0;6.8204,1.8663,0;5.0876,1.9571,0;5.8752,.4112,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;6.7709,.8675,0;5.0291,.9537,0;-.9578,-1.3181,0;-1.8258,.1969,0;-6.5676,6.5118,0;-6.2247,5.5724,0;.309,.951,0;-5.2397,5.3998,0;-5.1929,2.7417,0;-3.5631,3.3367,0;-5.5376,3.686,0;-3.9078,4.281,0;1.8318,1.9975,0;2.1258,.6143,0;-4.2074,2.5719,0;2.6704,1.4529,0;7.6103,.3241,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;1.2872,1.1589,0;-4.8968,4.4604,0;-1.8258,1.1969,0;-.3601,1.6942,0;-4.5977,6.1664,0;4.138,.4997,0;6.0102,2.9127,0;7.2659,2.0933,0;4.6691,2.2307,0;5.8505,-.0882,0;1.092,-.8146,0;-3.1265,-1.5674,0;-7.0601,6.5982,0;-6.2466,6.8951,0;-6.5457,5.1891,0;-5.1914,2.2417,0;-5.6851,2.654,0;-3.1301,3.5867,0;-3.2421,2.9534,0;-5.9699,3.4347,0;-5.8609,4.0674,0;-3.9063,4.781,0;-3.4153,4.3673,0;2.1042,2.4168,0;1.4125,2.2698,0;1.8534,.195,0;2.5451,.342,0;-4.3775,2.1017,0;2.9427,1.8722,0;7.3386,-.0957,0;7.8821,.7438,0;8.0301,.0523,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5192748

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192748.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192748.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192748.sdf

Formula	C₂₆H₃₀N₆O₃
MW	474.56
InChIKey	UXDDDPOOLGYLCN-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
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	2.16
logP	2.955
PSA	103.45
MR	141.558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.14465
PM7_Total_Energy_ev	-5599.85435
PM7_Electronic_Energy_ev	-54127.07991
PM7_Dipole_Debye	3.13098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	463.34
PM7_COSMO_Volue_cubic_ang	589.06
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-4.422
PM7_Electronigativity_ev	4.422
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	2.4063603248830914
OPENEYE_Name	1-[4-[[[5-[3-(3-methylphenoxy)azetidine-1-carbonyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
SMILES	c1cc(cc(c1)OC2CN(C2)C(=O)c3c[nH]c4c3c(ncn4)NCC5CCN(CC5)C(=O)C=C)C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)CNc1ncnc2c1c(c[nH]2)C(=O)N1CC(C1)Oc1cccc(c1)C
InChI	1/C26H30N6O3/c1-3-22(33)31-9-7-18(8-10-31)12-27-24-23-21(13-28-25(23)30-16-29-24)26(34)32-14-20(15-32)35-19-6-4-5-17(2)11-19/h3-6,11,13,16,18,20H,1,7-10,12,14-15H2,2H3,(H2,27,28,29,30)/f/h27-28H
InChI_3D	1S/C26H30N6O3/c1-3-22(33)31-9-7-18(8-10-31)12-27-24-23-21(13-28-25(23)30-16-29-24)26(34)32-14-20(15-32)35-19-6-4-5-17(2)11-19/h3-6,11,13,16,18,20H,1,7-10,12,14-15H2,2H3,(H2,27,28,29,30)
AuxInfo	1/1/N:13,25,14,1,2,3,17,18,19,20,4,26,5,21,22,6,9,23,10,24,8,16,7,12,11,15,32,29,28,27,31,30,34,33,35/E:(7,8)(9,10)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d5s7;s2d4;d3s4;d7;s7;;d13;s8;s14;;;s17;s18;;;s17s18;s21s22;s9;s23;d6s11;s6d12;s5s11;s15s21s22;s16s19s20;s12s26;d15;d16;s10s24;s1;s2;s3;s4;s5;s6;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s29;s32;/rC:5.9833,2.4134,0;6.8204,1.8663,0;5.0876,1.9571,0;5.8752,.4112,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;6.7709,.8675,0;5.0291,.9537,0;-.9578,-1.3181,0;-1.8258,.1969,0;-6.5676,6.5118,0;-6.2247,5.5724,0;.309,.951,0;-5.2397,5.3998,0;-5.1929,2.7417,0;-3.5631,3.3367,0;-5.5376,3.686,0;-3.9078,4.281,0;1.8318,1.9975,0;2.1258,.6143,0;-4.2074,2.5719,0;2.6704,1.4529,0;7.6103,.3241,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;1.2872,1.1589,0;-4.8968,4.4604,0;-1.8258,1.1969,0;-.3601,1.6942,0;-4.5977,6.1664,0;4.138,.4997,0;6.0102,2.9127,0;7.2659,2.0933,0;4.6691,2.2307,0;5.8505,-.0882,0;1.092,-.8146,0;-3.1265,-1.5674,0;-7.0601,6.5982,0;-6.2466,6.8951,0;-6.5457,5.1891,0;-5.1914,2.2417,0;-5.6851,2.654,0;-3.1301,3.5867,0;-3.2421,2.9534,0;-5.9699,3.4347,0;-5.8609,4.0674,0;-3.9063,4.781,0;-3.4153,4.3673,0;2.1042,2.4168,0;1.4125,2.2698,0;1.8534,.195,0;2.5451,.342,0;-4.3775,2.1017,0;2.9427,1.8722,0;7.3386,-.0957,0;7.8821,.7438,0;8.0301,.0523,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5192748
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192748.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192748.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192748.sdf