CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186636 (2528495)

Formula C₂₄H₂₂N₆O₂

MW 426.48

InChIKey TVRMUOGUIBQRQC-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 3.64698

PSA 103.17

MR 122.984

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.30763

PM7_Total_Energy_ev -4949.51418

PM7_Electronic_Energy_ev -40654.05634

PM7_Dipole_Debye 6.19238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.704

PM7_LUMO_Energy_ev -1.222

PM7_COSMO_Area_square_ang 450.34

PM7_COSMO_Volue_cubic_ang 503.33

PM7_Electron_Affinity_ev 1.222

PM7_Ionization_Energy_ev 7.704

PM7_Energy_Gap_ev 6.482

PM7_Global_Hardness_ev 3.241

PM7_Global_Softness_ev 0.308546744831842

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -0.81025

PM7_Electrophilicity_ev 3.072873958654736

OPENEYE_Name ~{N}-(cyanomethyl)-4-[2-[4-[(1~{S},5~{R})-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]anilino]pyrimidin-4-yl]benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CC5CC(C4)O5

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1C[C@@H]2C[C@H](C1)O2

InChI 1/C24H22N6O2/c25-10-12-26-23(31)17-3-1-16(2-4-17)22-9-11-27-24(29-22)28-18-5-7-19(8-6-18)30-14-20-13-21(15-30)32-20/h1-9,11,20-21H,12-15H2,(H,26,31)(H,27,28,29)/f/h26,28H

InChI_3D 1S/C24H22N6O2/c25-10-12-26-23(31)17-3-1-16(2-4-17)22-9-11-27-24(29-22)28-18-5-7-19(8-6-18)30-14-20-13-21(15-30)32-20/h1-9,11,20-21H,12-15H2,(H,26,31)(H,27,28,29)/t20-,21+

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,10,1,11,24,19,20,21,12,13,15,14,22,23,16,18,17,25,30,26,29,27,28,31,32/E:(1,2)(3,4)(5,6)(7,8)(14,15)(20,21)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;;s19s20;s19s21;s1;t1;s11d17;d16s17;s14s20s21;s15s17;s18s24;d18;s22s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s29;s30;/rC:.4954,7.794,0;3.0073,3.4559,0;4.5086,4.3257,0;2.5034,4.3256,0;4.0046,5.1954,0;1.4987,.8655,0;1.4963,-.8695,0;2.5039,.8641,0;2.5015,-.8709,0;5.5087,2.5994,0;6.0126,1.7297,0;4.0074,3.4603,0;2.9995,5.1998,0;1,-.0013,0;3.0104,-.004,0;4.5087,2.5951,0;4.5116,.86,0;2.4981,6.0651,0;-2.017,0,0;-.5015,-.8686,0;-.5015,.874,0;-1.5099,-.8686,0;-1.5099,.874,0;.9968,6.9288,0;-.0059,8.6593,0;5.5165,.8557,0;4.0077,1.7296,0;;4.0104,-.0054,0;1.4981,6.0635,0;2.9968,6.9318,0;-1.0108,.0075,0;2.7586,3.0221,0;5.0086,4.3257,0;2.0034,4.3234,0;4.2552,5.6281,0;1.2486,1.2985,0;1.2451,-1.3018,0;2.7532,1.2976,0;2.7497,-1.3049,0;5.7574,3.0331,0;6.5126,1.7319,0;-2.3992,-.3224,0;-2.4001,.3213,0;-.0317,-1.0396,0;-.5883,-1.361,0;-.5879,1.3665,0;-.0314,1.0442,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;1.4294,7.1794,0;.5642,6.6781,0;4.2598,-.4387,0;1.2488,5.6301,0;

Duplicates CHEMBL5186636

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186636.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186636.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186636.sdf

Formula	C₂₄H₂₂N₆O₂
MW	426.48
InChIKey	TVRMUOGUIBQRQC-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	3.64698
PSA	103.17
MR	122.984
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.30763
PM7_Total_Energy_ev	-4949.51418
PM7_Electronic_Energy_ev	-40654.05634
PM7_Dipole_Debye	6.19238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.704
PM7_LUMO_Energy_ev	-1.222
PM7_COSMO_Area_square_ang	450.34
PM7_COSMO_Volue_cubic_ang	503.33
PM7_Electron_Affinity_ev	1.222
PM7_Ionization_Energy_ev	7.704
PM7_Energy_Gap_ev	6.482
PM7_Global_Hardness_ev	3.241
PM7_Global_Softness_ev	0.308546744831842
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-0.81025
PM7_Electrophilicity_ev	3.072873958654736
OPENEYE_Name	~{N}-(cyanomethyl)-4-[2-[4-[(1~{S},5~{R})-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]anilino]pyrimidin-4-yl]benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CC5CC(C4)O5
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1C[C@@H]2C[C@H](C1)O2
InChI	1/C24H22N6O2/c25-10-12-26-23(31)17-3-1-16(2-4-17)22-9-11-27-24(29-22)28-18-5-7-19(8-6-18)30-14-20-13-21(15-30)32-20/h1-9,11,20-21H,12-15H2,(H,26,31)(H,27,28,29)/f/h26,28H
InChI_3D	1S/C24H22N6O2/c25-10-12-26-23(31)17-3-1-16(2-4-17)22-9-11-27-24(29-22)28-18-5-7-19(8-6-18)30-14-20-13-21(15-30)32-20/h1-9,11,20-21H,12-15H2,(H,26,31)(H,27,28,29)/t20-,21+
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,10,1,11,24,19,20,21,12,13,15,14,22,23,16,18,17,25,30,26,29,27,28,31,32/E:(1,2)(3,4)(5,6)(7,8)(14,15)(20,21)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;s13;;;;s19s20;s19s21;s1;t1;s11d17;d16s17;s14s20s21;s15s17;s18s24;d18;s22s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s29;s30;/rC:.4954,7.794,0;3.0073,3.4559,0;4.5086,4.3257,0;2.5034,4.3256,0;4.0046,5.1954,0;1.4987,.8655,0;1.4963,-.8695,0;2.5039,.8641,0;2.5015,-.8709,0;5.5087,2.5994,0;6.0126,1.7297,0;4.0074,3.4603,0;2.9995,5.1998,0;1,-.0013,0;3.0104,-.004,0;4.5087,2.5951,0;4.5116,.86,0;2.4981,6.0651,0;-2.017,0,0;-.5015,-.8686,0;-.5015,.874,0;-1.5099,-.8686,0;-1.5099,.874,0;.9968,6.9288,0;-.0059,8.6593,0;5.5165,.8557,0;4.0077,1.7296,0;;4.0104,-.0054,0;1.4981,6.0635,0;2.9968,6.9318,0;-1.0108,.0075,0;2.7586,3.0221,0;5.0086,4.3257,0;2.0034,4.3234,0;4.2552,5.6281,0;1.2486,1.2985,0;1.2451,-1.3018,0;2.7532,1.2976,0;2.7497,-1.3049,0;5.7574,3.0331,0;6.5126,1.7319,0;-2.3992,-.3224,0;-2.4001,.3213,0;-.0317,-1.0396,0;-.5883,-1.361,0;-.5879,1.3665,0;-.0314,1.0442,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;1.4294,7.1794,0;.5642,6.6781,0;4.2598,-.4387,0;1.2488,5.6301,0;
Duplicates	CHEMBL5186636
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186636.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186636.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186636.sdf