CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196607 (2539418)

Formula C₂₄H₂₁N₅O₃

MW 427.46

InChIKey RJIFVBRFONSARI-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

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 2.65

logP 3.8625

PSA 98.14

MR 124.228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.31859

PM7_Total_Energy_ev -5046.57236

PM7_Electronic_Energy_ev -44500.83241

PM7_Dipole_Debye 5.85086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 418.71

PM7_COSMO_Volue_cubic_ang 496.57

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 2.997046628169388

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

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

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

InChI 1/C24H21N5O3/c1-3-21(30)26-18-8-6-7-16(13-18)15-29-22(31)12-11-17-14-25-24(28-23(17)29)27-19-9-4-5-10-20(19)32-2/h3-14H,1,15H2,2H3,(H,26,30)(H,25,27,28)/f/h26-27H

InChI_3D 1S/C24H21N5O3/c1-3-21(30)26-18-8-6-7-16(13-18)15-29-22(31)12-11-17-14-25-24(28-23(17)29)27-19-9-4-5-10-20(19)32-2/h3-14H,1,15H2,2H3,(H,26,30)(H,25,27,28)

AuxInfo 1/1/N:20,23,21,1,2,3,4,6,5,7,17,18,8,9,24,11,10,12,13,14,22,19,15,16,25,29,28,26,27,31,30,32/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;d9;s4d8;d6s8;d5;d7s13;s10;;s10;d17;s18;;d20;s21;;s11;s9d16;d15s16;s15s19s24;s13s16;s12s22;d19;d22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s20;s20;s21;s23;s23;s23;s24;s24;s28;s29;/rC:-6.942,-.0123,0;-6.9492,.9877,0;-1.7411,-4.0023,0;-1.7366,-3.0023,0;-6.0752,-.5111,0;-.8714,-4.5063,0;-6.0809,1.4941,0;-.0015,-3.0051,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;.0029,-4.0102,0;-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;;3.467,-4.0156,0;2.6001,-4.5143,0;1.7349,-4.0129,0;-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;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-4.3415,1.5043,0;-7.3739,-.2642,0;-7.3837,1.2352,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-6.0737,-1.0111,0;-.8736,-5.0063,0;-6.0846,1.9941,0;.4312,-2.7545,0;-2.6069,2.0113,0;-.8749,2.0102,0;.4316,1.2558,0;3.8996,-4.2663,0;3.4677,-3.5156,0;2.5994,-5.0143,0;-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;.8673,-5.0116,0;

Duplicates CHEMBL5196607

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196607.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196607.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196607.sdf

Formula	C₂₄H₂₁N₅O₃
MW	427.46
InChIKey	RJIFVBRFONSARI-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
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	2.65
logP	3.8625
PSA	98.14
MR	124.228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.31859
PM7_Total_Energy_ev	-5046.57236
PM7_Electronic_Energy_ev	-44500.83241
PM7_Dipole_Debye	5.85086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	418.71
PM7_COSMO_Volue_cubic_ang	496.57
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	2.997046628169388
OPENEYE_Name	~{N}-[3-[[2-(2-methoxyanilino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
SMILES	c1ccc(c(c1)Nc2ncc3c(n2)n(c(=O)cc3)Cc4cccc(c4)NC(=O)C=C)OC
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Cn1c(=O)ccc2c1nc(nc2)Nc1ccccc1OC
InChI	1/C24H21N5O3/c1-3-21(30)26-18-8-6-7-16(13-18)15-29-22(31)12-11-17-14-25-24(28-23(17)29)27-19-9-4-5-10-20(19)32-2/h3-14H,1,15H2,2H3,(H,26,30)(H,25,27,28)/f/h26-27H
InChI_3D	1S/C24H21N5O3/c1-3-21(30)26-18-8-6-7-16(13-18)15-29-22(31)12-11-17-14-25-24(28-23(17)29)27-19-9-4-5-10-20(19)32-2/h3-14H,1,15H2,2H3,(H,26,30)(H,25,27,28)
AuxInfo	1/1/N:20,23,21,1,2,3,4,6,5,7,17,18,8,9,24,11,10,12,13,14,22,19,15,16,25,29,28,26,27,31,30,32/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;d9;s4d8;d6s8;d5;d7s13;s10;;s10;d17;s18;;d20;s21;;s11;s9d16;d15s16;s15s19s24;s13s16;s12s22;d19;d22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s20;s20;s21;s23;s23;s23;s24;s24;s28;s29;/rC:-6.942,-.0123,0;-6.9492,.9877,0;-1.7411,-4.0023,0;-1.7366,-3.0023,0;-6.0752,-.5111,0;-.8714,-4.5063,0;-6.0809,1.4941,0;-.0015,-3.0051,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;.0029,-4.0102,0;-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;;3.467,-4.0156,0;2.6001,-4.5143,0;1.7349,-4.0129,0;-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;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-4.3415,1.5043,0;-7.3739,-.2642,0;-7.3837,1.2352,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-6.0737,-1.0111,0;-.8736,-5.0063,0;-6.0846,1.9941,0;.4312,-2.7545,0;-2.6069,2.0113,0;-.8749,2.0102,0;.4316,1.2558,0;3.8996,-4.2663,0;3.4677,-3.5156,0;2.5994,-5.0143,0;-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;.8673,-5.0116,0;
Duplicates	CHEMBL5196607
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196607.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196607.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196607.sdf