CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194074 (2536645)

Formula C₂₅H₂₃N₅O₃

MW 441.49

InChIKey AOWCVPFOPDCWRU-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 4.2526

PSA 98.14

MR 129.035

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.17414

PM7_Total_Energy_ev -5196.80297

PM7_Electronic_Energy_ev -46802.97281

PM7_Dipole_Debye 6.53448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 437.52

PM7_COSMO_Volue_cubic_ang 526.09

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 2.9678682952734996

OPENEYE_Name (~{E})-~{N}-[3-[[2-(2-methoxyanilino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]but-2-enamide

SMILES c1ccc(c(c1)Nc2ncc3c(n2)n(c(=O)cc3)Cc4cccc(c4)NC(=O)C=CC)OC

Canonical_SMILES C/C=C/C(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccccc1OC

InChI 1/C25H23N5O3/c1-3-7-22(31)27-19-9-6-8-17(14-19)16-30-23(32)13-12-18-15-26-25(29-24(18)30)28-20-10-4-5-11-21(20)33-2/h3-15H,16H2,1-2H3,(H,27,31)(H,26,28,29)/f/h27-28H

InChI_3D 1S/C25H23N5O3/c1-3-7-22(31)27-19-9-6-8-17(14-19)16-30-23(32)13-12-18-15-26-25(29-24(18)30)28-20-10-4-5-11-21(20)33-2/h3-15H,16H2,1-2H3,(H,27,31)(H,26,28,29)/b7-3+

AuxInfo 1/1/N:23,24,21,1,2,3,20,4,6,5,7,17,18,8,9,25,11,10,12,13,14,22,19,15,16,26,30,29,27,28,32,31,33/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;d9;s4d8;d6s8;d5;d7s13;s10;;s10;d17;s18;;w20;s20;s21;;s11;s9d16;d15s16;s15s19s25;s13s16;s12s22;d19;d22;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;/rC:-6.942,-.0123,0;-6.9492,.9877,0;-.0017,-4.0025,0;-.006,-3.0025,0;-6.0752,-.5111,0;-.8716,-4.5063,0;-6.0809,1.4941,0;-1.7411,-3.0049,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-1.7457,-4.01,0;-5.2068,-.0047,0;-5.2053,1.0005,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-3.4751,-6.0123,0;-3.4737,-7.0123,0;-2.6097,-5.5111,0;-2.6071,-7.5111,0;-4.3459,2.5043,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-2.611,-4.5111,0;.866,-.5001,0;-1.743,-6.01,0;-4.3415,1.5043,0;-7.3739,-.2642,0;-7.3837,1.2352,0;.432,-4.2513,0;.4267,-2.7519,0;-6.0737,-1.0111,0;-.8695,-5.0063,0;-6.0846,1.9941,0;-2.1737,-2.7542,0;-2.6069,2.0113,0;-.8749,2.0102,0;.4316,1.2558,0;-3.9084,-5.7629,0;-3.9064,-7.2629,0;-2.3576,-7.0778,0;-2.8565,-7.9445,0;-2.1737,-7.7606,0;-4.8458,2.5021,0;-3.8459,2.5064,0;-4.348,3.0043,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;-3.0444,-4.2617,0;

Duplicates CHEMBL5194074

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194074.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194074.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194074.sdf

Formula	C₂₅H₂₃N₅O₃
MW	441.49
InChIKey	AOWCVPFOPDCWRU-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	4.2526
PSA	98.14
MR	129.035
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.17414
PM7_Total_Energy_ev	-5196.80297
PM7_Electronic_Energy_ev	-46802.97281
PM7_Dipole_Debye	6.53448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	437.52
PM7_COSMO_Volue_cubic_ang	526.09
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	2.9678682952734996
OPENEYE_Name	(~{E})-~{N}-[3-[[2-(2-methoxyanilino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]but-2-enamide
SMILES	c1ccc(c(c1)Nc2ncc3c(n2)n(c(=O)cc3)Cc4cccc(c4)NC(=O)C=CC)OC
Canonical_SMILES	C/C=C/C(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccccc1OC
InChI	1/C25H23N5O3/c1-3-7-22(31)27-19-9-6-8-17(14-19)16-30-23(32)13-12-18-15-26-25(29-24(18)30)28-20-10-4-5-11-21(20)33-2/h3-15H,16H2,1-2H3,(H,27,31)(H,26,28,29)/f/h27-28H
InChI_3D	1S/C25H23N5O3/c1-3-7-22(31)27-19-9-6-8-17(14-19)16-30-23(32)13-12-18-15-26-25(29-24(18)30)28-20-10-4-5-11-21(20)33-2/h3-15H,16H2,1-2H3,(H,27,31)(H,26,28,29)/b7-3+
AuxInfo	1/1/N:23,24,21,1,2,3,20,4,6,5,7,17,18,8,9,25,11,10,12,13,14,22,19,15,16,26,30,29,27,28,32,31,33/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;d9;s4d8;d6s8;d5;d7s13;s10;;s10;d17;s18;;w20;s20;s21;;s11;s9d16;d15s16;s15s19s25;s13s16;s12s22;d19;d22;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;/rC:-6.942,-.0123,0;-6.9492,.9877,0;-.0017,-4.0025,0;-.006,-3.0025,0;-6.0752,-.5111,0;-.8716,-4.5063,0;-6.0809,1.4941,0;-1.7411,-3.0049,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-1.7457,-4.01,0;-5.2068,-.0047,0;-5.2053,1.0005,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-3.4751,-6.0123,0;-3.4737,-7.0123,0;-2.6097,-5.5111,0;-2.6071,-7.5111,0;-4.3459,2.5043,0;-.8711,-1.5011,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;-2.611,-4.5111,0;.866,-.5001,0;-1.743,-6.01,0;-4.3415,1.5043,0;-7.3739,-.2642,0;-7.3837,1.2352,0;.432,-4.2513,0;.4267,-2.7519,0;-6.0737,-1.0111,0;-.8695,-5.0063,0;-6.0846,1.9941,0;-2.1737,-2.7542,0;-2.6069,2.0113,0;-.8749,2.0102,0;.4316,1.2558,0;-3.9084,-5.7629,0;-3.9064,-7.2629,0;-2.3576,-7.0778,0;-2.8565,-7.9445,0;-2.1737,-7.7606,0;-4.8458,2.5021,0;-3.8459,2.5064,0;-4.348,3.0043,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-4.3394,-1.0034,0;-3.0444,-4.2617,0;
Duplicates	CHEMBL5194074
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194074.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194074.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194074.sdf