CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189711 (2531821)

Formula C₂₇H₃₃N₇O₄

MW 519.6

InChIKey DIXONEWFVDHKPC-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.17

logP 2.9482

PSA 115.92

MR 155.755

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.69865

PM7_Total_Energy_ev -6244.76785

PM7_Electronic_Energy_ev -60077.38608

PM7_Dipole_Debye 4.74677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.637

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 527.01

PM7_COSMO_Volue_cubic_ang 613.79

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 7.637

PM7_Energy_Gap_ev 7.331

PM7_Global_Hardness_ev 3.6655

PM7_Global_Softness_ev 0.27281407720638384

PM7_Chemical_Potential_ev -3.9715

PM7_Electronigativity_ev 3.9715

PM7_Back_Donation_Energy_ev -0.916375

PM7_Electrophilicity_ev 2.1515226094666486

OPENEYE_Name 1-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one

SMILES c1cc(c(cc1N2CCN(CC2)C(=O)C)OC)Nc3nc4c(cc[nH]4)c(n3)OC5CCN(CC5)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCC(CC1)Oc1nc(Nc2ccc(cc2OC)N2CCN(CC2)C(=O)C)nc2c1cc[nH]2

InChI 1/C27H33N7O4/c1-4-24(36)34-11-8-20(9-12-34)38-26-21-7-10-28-25(21)30-27(31-26)29-22-6-5-19(17-23(22)37-3)33-15-13-32(14-16-33)18(2)35/h4-7,10,17,20H,1,8-9,11-16H2,2-3H3,(H2,28,29,30,31)/f/h28-29H

InChI_3D 1S/C27H33N7O4/c1-4-24(36)34-11-8-20(9-12-34)38-26-21-7-10-28-25(21)30-27(31-26)29-22-6-5-19(17-23(22)37-3)33-15-13-32(14-16-33)18(2)35/h4-7,10,17,20H,1,8-9,11-16H2,2-3H3,(H2,28,29,30,31)

AuxInfo 1/1/N:13,26,27,14,1,2,3,17,18,5,19,20,23,24,21,22,4,16,7,25,6,8,9,15,10,11,12,30,34,28,29,33,31,32,36,35,37,38/E:(8,9)(11,12)(13,14)(15,16)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;d6;s6;;;d13;s14;;;;s17;s18;;;s21;s22;s17s18;s16;;s10d12;d11s12;s5s10;s7s21s22;s15s19s20;s16s23s24;s8s12;d15;d16;s9s27;s11s25;s1;s2;s3;s4;s5;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s30;s34;/rC:-5.291,.1848,0;-4.4243,-.314,0;;-6.1608,-1.3165,0;.592,-.8146,0;-.9578,-.311,0;-6.1593,-.3113,0;-4.4258,-1.3192,0;-5.2941,-1.8256,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-5.7016,6.0118,0;-5.3587,5.0724,0;-4.3737,4.8998,0;-9.6262,1.7042,0;-4.3268,2.2417,0;-2.6971,2.8367,0;-4.6716,3.186,0;-3.0418,3.781,0;-7.018,1.1912,0;-7.8899,-.3085,0;-7.887,1.6964,0;-8.7589,.1966,0;-3.3413,2.0719,0;-10.4937,1.2068,0;-6.1625,-3.3242,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.0238,.1913,0;-4.0308,3.9604,0;-8.7617,1.2016,0;-3.5591,-1.818,0;-3.7317,5.6664,0;-9.6232,2.7042,0;-5.2957,-2.8256,0;-1.8258,1.1969,0;-5.2902,.6848,0;-3.9913,-.0641,0;.1545,.4755,0;-6.595,-1.5646,0;1.092,-.8146,0;-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;-6.5261,1.102,0;-6.8452,1.6604,0;-8.2121,-.6909,0;-7.569,-.6919,0;-7.5637,2.0778,0;-8.2057,2.0816,0;-9.2514,.283,0;-8.9304,-.273,0;-3.5114,1.6017,0;-10.7424,1.6405,0;-10.245,.773,0;-10.9275,.9581,0;-6.4118,-2.8908,0;-5.9132,-3.7576,0;-6.5959,-3.5736,0;.1545,-2.1049,0;-3.5584,-2.318,0;

Duplicates CHEMBL5189711

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189711.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189711.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189711.sdf

Formula	C₂₇H₃₃N₇O₄
MW	519.6
InChIKey	DIXONEWFVDHKPC-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.17
logP	2.9482
PSA	115.92
MR	155.755
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.69865
PM7_Total_Energy_ev	-6244.76785
PM7_Electronic_Energy_ev	-60077.38608
PM7_Dipole_Debye	4.74677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.637
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	527.01
PM7_COSMO_Volue_cubic_ang	613.79
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	7.637
PM7_Energy_Gap_ev	7.331
PM7_Global_Hardness_ev	3.6655
PM7_Global_Softness_ev	0.27281407720638384
PM7_Chemical_Potential_ev	-3.9715
PM7_Electronigativity_ev	3.9715
PM7_Back_Donation_Energy_ev	-0.916375
PM7_Electrophilicity_ev	2.1515226094666486
OPENEYE_Name	1-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
SMILES	c1cc(c(cc1N2CCN(CC2)C(=O)C)OC)Nc3nc4c(cc[nH]4)c(n3)OC5CCN(CC5)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)Oc1nc(Nc2ccc(cc2OC)N2CCN(CC2)C(=O)C)nc2c1cc[nH]2
InChI	1/C27H33N7O4/c1-4-24(36)34-11-8-20(9-12-34)38-26-21-7-10-28-25(21)30-27(31-26)29-22-6-5-19(17-23(22)37-3)33-15-13-32(14-16-33)18(2)35/h4-7,10,17,20H,1,8-9,11-16H2,2-3H3,(H2,28,29,30,31)/f/h28-29H
InChI_3D	1S/C27H33N7O4/c1-4-24(36)34-11-8-20(9-12-34)38-26-21-7-10-28-25(21)30-27(31-26)29-22-6-5-19(17-23(22)37-3)33-15-13-32(14-16-33)18(2)35/h4-7,10,17,20H,1,8-9,11-16H2,2-3H3,(H2,28,29,30,31)
AuxInfo	1/1/N:13,26,27,14,1,2,3,17,18,5,19,20,23,24,21,22,4,16,7,25,6,8,9,15,10,11,12,30,34,28,29,33,31,32,36,35,37,38/E:(8,9)(11,12)(13,14)(15,16)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;d6;s6;;;d13;s14;;;;s17;s18;;;s21;s22;s17s18;s16;;s10d12;d11s12;s5s10;s7s21s22;s15s19s20;s16s23s24;s8s12;d15;d16;s9s27;s11s25;s1;s2;s3;s4;s5;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s30;s34;/rC:-5.291,.1848,0;-4.4243,-.314,0;;-6.1608,-1.3165,0;.592,-.8146,0;-.9578,-.311,0;-6.1593,-.3113,0;-4.4258,-1.3192,0;-5.2941,-1.8256,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-5.7016,6.0118,0;-5.3587,5.0724,0;-4.3737,4.8998,0;-9.6262,1.7042,0;-4.3268,2.2417,0;-2.6971,2.8367,0;-4.6716,3.186,0;-3.0418,3.781,0;-7.018,1.1912,0;-7.8899,-.3085,0;-7.887,1.6964,0;-8.7589,.1966,0;-3.3413,2.0719,0;-10.4937,1.2068,0;-6.1625,-3.3242,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.0238,.1913,0;-4.0308,3.9604,0;-8.7617,1.2016,0;-3.5591,-1.818,0;-3.7317,5.6664,0;-9.6232,2.7042,0;-5.2957,-2.8256,0;-1.8258,1.1969,0;-5.2902,.6848,0;-3.9913,-.0641,0;.1545,.4755,0;-6.595,-1.5646,0;1.092,-.8146,0;-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;-6.5261,1.102,0;-6.8452,1.6604,0;-8.2121,-.6909,0;-7.569,-.6919,0;-7.5637,2.0778,0;-8.2057,2.0816,0;-9.2514,.283,0;-8.9304,-.273,0;-3.5114,1.6017,0;-10.7424,1.6405,0;-10.245,.773,0;-10.9275,.9581,0;-6.4118,-2.8908,0;-5.9132,-3.7576,0;-6.5959,-3.5736,0;.1545,-2.1049,0;-3.5584,-2.318,0;
Duplicates	CHEMBL5189711
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189711.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189711.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189711.sdf