CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193711 (2536243)

Formula C₂₆H₂₄N₆O₃

MW 468.51

InChIKey WOLATEJXXTXCRC-YLBMWQQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 5.912

PSA 131.26

MR 135.434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.92265

PM7_Total_Energy_ev -5520.12449

PM7_Electronic_Energy_ev -45296.56998

PM7_Dipole_Debye 4.90565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.184

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 499.56

PM7_COSMO_Volue_cubic_ang 544.07

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 8.184

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 2.6726458501208703

OPENEYE_Name benzyl ~{N}-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methyl-phenyl]carbamate

SMILES c1ccc(cc1)COC(=O)Nc2ccc(c(c2)C(=O)Nc3cnc(nc3)Nc4cccc(c4)N)C

Canonical_SMILES O=C(Nc1ccc(c(c1)C(=O)Nc1cnc(nc1)Nc1cccc(c1)N)C)OCc1ccccc1

InChI 1/C26H24N6O3/c1-17-10-11-21(32-26(34)35-16-18-6-3-2-4-7-18)13-23(17)24(33)30-22-14-28-25(29-15-22)31-20-9-5-8-19(27)12-20/h2-15H,16,27H2,1H3,(H,30,33)(H,32,34)(H,28,29,31)/f/h30-32H

InChI_3D 1S/C26H24N6O3/c1-17-10-11-21(32-26(34)35-16-18-6-3-2-4-7-18)13-23(17)24(33)30-22-14-28-25(29-15-22)31-20-9-5-8-19(27)12-20/h2-15H,16,27H2,1H3,(H,30,33)(H,32,34)(H,28,29,31)

AuxInfo 1/1/N:25,1,2,3,4,5,6,8,9,7,10,12,11,13,14,26,17,16,19,20,18,21,15,23,22,24,29,27,28,31,30,32,33,34,35/E:(3,4)(6,7)(14,15)(28,29)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;s4;d7;;;;;s11;d5s6;s7d15;s10d11;s8d12;d9s12;d13s14;;s15;;s17;s16;s13d22;d14s22;s19;s20s22;s21s23;s18s24;d23;d24;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s29;s29;s30;s31;s32;/rC:-5.2223,4.0033,0;-4.3534,3.5083,0;-6.0884,3.5033,0;3.477,4.013,0;-4.3506,2.5031,0;-6.0856,2.4982,0;-2.5925,-3.5074,0;2.611,4.513,0;3.4741,3.0078,0;-3.4645,-3.0073,0;-2.6012,-1.5023,0;1.7391,3.0128,0;0,1.0051,0;.8674,-.4976,0;-1.7293,-2.0024,0;-5.2166,1.9929,0;-1.7294,-3.0024,0;-3.4733,-2.0022,0;1.742,4.018,0;2.6052,2.5026,0;;1.7348,1.0051,0;-.864,-1.5012,0;-4.3435,-.5046,0;-.8619,-3.5,0;-5.2138,.9929,0;.8674,1.5126,0;1.7348,0,0;.8782,4.5217,0;2.6023,1.5026,0;-.8653,-.5012,0;-4.3407,-1.5046,0;.0028,-2,0;-3.4789,-.0022,0;-5.211,-.0071,0;-5.2237,4.5033,0;-3.9215,3.7601,0;-6.5218,3.7528,0;3.9104,4.2624,0;-3.9161,2.2556,0;-6.5186,2.2482,0;-2.5904,-4.0074,0;2.6124,5.013,0;3.9071,2.7578,0;-3.896,-3.2598,0;-2.6012,-1.0023,0;1.3047,2.7653,0;-.4337,1.2538,0;.8674,-.9976,0;-.6131,-3.0662,0;-1.1107,-3.9337,0;-.4282,-3.7487,0;-4.7138,.9943,0;-5.7138,.9915,0;.4441,4.2736,0;.8804,5.0217,0;3.0346,1.2513,0;-1.2987,-.2518,0;-4.773,-1.7558,0;

Duplicates CHEMBL5193711

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193711.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193711.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193711.sdf

Formula	C₂₆H₂₄N₆O₃
MW	468.51
InChIKey	WOLATEJXXTXCRC-YLBMWQQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	5.912
PSA	131.26
MR	135.434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.92265
PM7_Total_Energy_ev	-5520.12449
PM7_Electronic_Energy_ev	-45296.56998
PM7_Dipole_Debye	4.90565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.184
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	499.56
PM7_COSMO_Volue_cubic_ang	544.07
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	8.184
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	2.6726458501208703
OPENEYE_Name	benzyl ~{N}-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methyl-phenyl]carbamate
SMILES	c1ccc(cc1)COC(=O)Nc2ccc(c(c2)C(=O)Nc3cnc(nc3)Nc4cccc(c4)N)C
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(=O)Nc1cnc(nc1)Nc1cccc(c1)N)C)OCc1ccccc1
InChI	1/C26H24N6O3/c1-17-10-11-21(32-26(34)35-16-18-6-3-2-4-7-18)13-23(17)24(33)30-22-14-28-25(29-15-22)31-20-9-5-8-19(27)12-20/h2-15H,16,27H2,1H3,(H,30,33)(H,32,34)(H,28,29,31)/f/h30-32H
InChI_3D	1S/C26H24N6O3/c1-17-10-11-21(32-26(34)35-16-18-6-3-2-4-7-18)13-23(17)24(33)30-22-14-28-25(29-15-22)31-20-9-5-8-19(27)12-20/h2-15H,16,27H2,1H3,(H,30,33)(H,32,34)(H,28,29,31)
AuxInfo	1/1/N:25,1,2,3,4,5,6,8,9,7,10,12,11,13,14,26,17,16,19,20,18,21,15,23,22,24,29,27,28,31,30,32,33,34,35/E:(3,4)(6,7)(14,15)(28,29)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;s4;d7;;;;;s11;d5s6;s7d15;s10d11;s8d12;d9s12;d13s14;;s15;;s17;s16;s13d22;d14s22;s19;s20s22;s21s23;s18s24;d23;d24;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s29;s29;s30;s31;s32;/rC:-5.2223,4.0033,0;-4.3534,3.5083,0;-6.0884,3.5033,0;3.477,4.013,0;-4.3506,2.5031,0;-6.0856,2.4982,0;-2.5925,-3.5074,0;2.611,4.513,0;3.4741,3.0078,0;-3.4645,-3.0073,0;-2.6012,-1.5023,0;1.7391,3.0128,0;0,1.0051,0;.8674,-.4976,0;-1.7293,-2.0024,0;-5.2166,1.9929,0;-1.7294,-3.0024,0;-3.4733,-2.0022,0;1.742,4.018,0;2.6052,2.5026,0;;1.7348,1.0051,0;-.864,-1.5012,0;-4.3435,-.5046,0;-.8619,-3.5,0;-5.2138,.9929,0;.8674,1.5126,0;1.7348,0,0;.8782,4.5217,0;2.6023,1.5026,0;-.8653,-.5012,0;-4.3407,-1.5046,0;.0028,-2,0;-3.4789,-.0022,0;-5.211,-.0071,0;-5.2237,4.5033,0;-3.9215,3.7601,0;-6.5218,3.7528,0;3.9104,4.2624,0;-3.9161,2.2556,0;-6.5186,2.2482,0;-2.5904,-4.0074,0;2.6124,5.013,0;3.9071,2.7578,0;-3.896,-3.2598,0;-2.6012,-1.0023,0;1.3047,2.7653,0;-.4337,1.2538,0;.8674,-.9976,0;-.6131,-3.0662,0;-1.1107,-3.9337,0;-.4282,-3.7487,0;-4.7138,.9943,0;-5.7138,.9915,0;.4441,4.2736,0;.8804,5.0217,0;3.0346,1.2513,0;-1.2987,-.2518,0;-4.773,-1.7558,0;
Duplicates	CHEMBL5193711
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193711.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193711.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193711.sdf