CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187493_s0 (2529414)

Formula C₂₅H₂₄N₆O₃

MW 456.5

InChIKey UYLDQHPLHUIQDZ-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 3.27348

PSA 112.4

MR 128.876

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.52609

PM7_Total_Energy_ev -5395.50805

PM7_Electronic_Energy_ev -45571.96152

PM7_Dipole_Debye 6.14678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.624

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 474.1

PM7_COSMO_Volue_cubic_ang 534

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 7.624

PM7_Energy_Gap_ev 6.444

PM7_Global_Hardness_ev 3.222

PM7_Global_Softness_ev 0.31036623215394166

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -0.8055

PM7_Electrophilicity_ev 3.0070769708255742

OPENEYE_Name 4-[2-[4-[(4~{a}~{S},7~{a}~{R})-2,3,4~{a},5,7,7~{a}-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]anilino]pyrimidin-4-yl]-~{N}-(cyanomethyl)benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CC5C(C4)OCCO5

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1C[C@@H]2[C@H](C1)OCCO2

InChI 1/C25H24N6O3/c26-10-12-27-24(32)18-3-1-17(2-4-18)21-9-11-28-25(30-21)29-19-5-7-20(8-6-19)31-15-22-23(16-31)34-14-13-33-22/h1-9,11,22-23H,12-16H2,(H,27,32)(H,28,29,30)/f/h27,29H

InChI_3D 1S/C25H24N6O3/c26-10-12-27-24(32)18-3-1-17(2-4-18)21-9-11-28-25(30-21)29-19-5-7-20(8-6-19)31-15-22-23(16-31)34-14-13-33-22/h1-9,11,22-23H,12-16H2,(H,27,32)(H,28,29,30)/t22-,23+

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,10,1,11,25,21,22,19,20,12,13,15,14,16,23,24,18,17,26,31,27,30,28,29,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(22,23)(33,34)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;;s21;s19;s20s23;s1;t1;s11d17;d16s17;s14s19s20;s15s17;s18s25;d18;s21s23;s22s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s30;s31;/rC:3.7703,7.2911,0;6.2883,2.9565,0;7.7883,3.8284,0;5.7831,3.8255,0;7.2831,4.6974,0;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;8.7909,2.1035,0;9.296,1.2345,0;7.2883,2.9623,0;6.278,4.7004,0;4.2858,-.5035,0;6.2962,-.5034,0;7.7909,2.0978,0;7.7961,.3627,0;5.7754,5.5649,0;2.6938,.311,0;2.6938,-1.3184,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;4.2729,6.4265,0;3.2678,8.1556,0;8.8011,.3598,0;7.291,1.2316,0;3.2858,-.5036,0;7.2962,-.5034,0;4.7755,5.562,0;6.2729,6.4324,0;.868,.5079,0;.868,-1.5037,0;6.0402,2.5223,0;8.2883,3.8291,0;5.2832,3.8225,0;7.5331,5.1304,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;9.039,2.5376,0;9.796,1.2374,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;1.3023,-.2487,0;1.7873,-1.5045,0;4.7052,6.6778,0;3.8406,6.1753,0;7.5462,-.9364,0;4.5267,5.1282,0;

Duplicates CHEMBL5187493_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187493_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187493_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187493_s0.sdf

Formula	C₂₅H₂₄N₆O₃
MW	456.5
InChIKey	UYLDQHPLHUIQDZ-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	3.27348
PSA	112.4
MR	128.876
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.52609
PM7_Total_Energy_ev	-5395.50805
PM7_Electronic_Energy_ev	-45571.96152
PM7_Dipole_Debye	6.14678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.624
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	474.1
PM7_COSMO_Volue_cubic_ang	534
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	7.624
PM7_Energy_Gap_ev	6.444
PM7_Global_Hardness_ev	3.222
PM7_Global_Softness_ev	0.31036623215394166
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-0.8055
PM7_Electrophilicity_ev	3.0070769708255742
OPENEYE_Name	4-[2-[4-[(4~{a}~{S},7~{a}~{R})-2,3,4~{a},5,7,7~{a}-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]anilino]pyrimidin-4-yl]-~{N}-(cyanomethyl)benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CC5C(C4)OCCO5
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1C[C@@H]2[C@H](C1)OCCO2
InChI	1/C25H24N6O3/c26-10-12-27-24(32)18-3-1-17(2-4-18)21-9-11-28-25(30-21)29-19-5-7-20(8-6-19)31-15-22-23(16-31)34-14-13-33-22/h1-9,11,22-23H,12-16H2,(H,27,32)(H,28,29,30)/f/h27,29H
InChI_3D	1S/C25H24N6O3/c26-10-12-27-24(32)18-3-1-17(2-4-18)21-9-11-28-25(30-21)29-19-5-7-20(8-6-19)31-15-22-23(16-31)34-14-13-33-22/h1-9,11,22-23H,12-16H2,(H,27,32)(H,28,29,30)/t22-,23+
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,10,1,11,25,21,22,19,20,12,13,15,14,16,23,24,18,17,26,31,27,30,28,29,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(22,23)(33,34)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;;s21;s19;s20s23;s1;t1;s11d17;d16s17;s14s19s20;s15s17;s18s25;d18;s21s23;s22s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s30;s31;/rC:3.7703,7.2911,0;6.2883,2.9565,0;7.7883,3.8284,0;5.7831,3.8255,0;7.2831,4.6974,0;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;8.7909,2.1035,0;9.296,1.2345,0;7.2883,2.9623,0;6.278,4.7004,0;4.2858,-.5035,0;6.2962,-.5034,0;7.7909,2.0978,0;7.7961,.3627,0;5.7754,5.5649,0;2.6938,.311,0;2.6938,-1.3184,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;4.2729,6.4265,0;3.2678,8.1556,0;8.8011,.3598,0;7.291,1.2316,0;3.2858,-.5036,0;7.2962,-.5034,0;4.7755,5.562,0;6.2729,6.4324,0;.868,.5079,0;.868,-1.5037,0;6.0402,2.5223,0;8.2883,3.8291,0;5.2832,3.8225,0;7.5331,5.1304,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;9.039,2.5376,0;9.796,1.2374,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;1.3023,-.2487,0;1.7873,-1.5045,0;4.7052,6.6778,0;3.8406,6.1753,0;7.5462,-.9364,0;4.5267,5.1282,0;
Duplicates	CHEMBL5187493_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187493_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187493_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187493_s0.sdf