CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190138 (2532313)

Formula C₂₄H₂₁N₅O₃

MW 427.46

InChIKey AHUTZOOYVZJRFL-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 14.07626

PM7_Total_Energy_ev -5046.3799

PM7_Electronic_Energy_ev -45068.62453

PM7_Dipole_Debye 5.45343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 413.1

PM7_COSMO_Volue_cubic_ang 502.52

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.382

PM7_Global_Hardness_ev 3.691

PM7_Global_Softness_ev 0.270929287455974

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -0.92275

PM7_Electrophilicity_ev 3.0602829856407476

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

SMILES c1ccc(c(c1)Cn2c3c(cnc(n3)Nc4ccccc4OC)ccc2=O)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1ccccc1Cn1c(=O)ccc2c1nc(nc2)Nc1ccccc1OC

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

AuxInfo 1/1/N:20,23,21,1,2,3,4,5,6,7,8,17,18,9,24,10,11,12,13,14,22,19,15,16,25,29,28,26,27,31,30,32/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;d5;d6s11;d7;d8s13;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:-1.7435,-4.0011,0;-.8804,-4.5062,0;-6.942,-.0123,0;-6.9492,.9877,0;-1.7433,-3.001,0;-.0084,-4.0063,0;-6.0752,-.5111,0;-6.0809,1.4941,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;.0007,-3.0012,0;-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;;3.4647,-3.0118,0;2.6003,-2.5092,0;1.7327,-3.0065,0;-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;.8682,-2.5039,0;.866,-.5001,0;1.7296,-4.0065,0;-4.3415,1.5043,0;-2.1773,-4.2497,0;-.8827,-5.0062,0;-7.3739,-.2642,0;-7.3837,1.2352,0;-2.1759,-2.7503,0;.4231,-4.2589,0;-6.0737,-1.0111,0;-6.0846,1.9941,0;-2.6069,2.0113,0;-.8749,2.0102,0;.4316,1.2558,0;3.4632,-3.5118,0;3.8985,-2.7632,0;2.6018,-2.0092,0;-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;.8698,-2.0039,0;

Duplicates CHEMBL5190138

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190138.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190138.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190138.sdf

Formula	C₂₄H₂₁N₅O₃
MW	427.46
InChIKey	AHUTZOOYVZJRFL-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	14.07626
PM7_Total_Energy_ev	-5046.3799
PM7_Electronic_Energy_ev	-45068.62453
PM7_Dipole_Debye	5.45343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	413.1
PM7_COSMO_Volue_cubic_ang	502.52
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.382
PM7_Global_Hardness_ev	3.691
PM7_Global_Softness_ev	0.270929287455974
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-0.92275
PM7_Electrophilicity_ev	3.0602829856407476
OPENEYE_Name	~{N}-[2-[[2-(2-methoxyanilino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
SMILES	c1ccc(c(c1)Cn2c3c(cnc(n3)Nc4ccccc4OC)ccc2=O)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1ccccc1Cn1c(=O)ccc2c1nc(nc2)Nc1ccccc1OC
InChI	1/C24H21N5O3/c1-3-21(30)26-18-9-5-4-8-17(18)15-29-22(31)13-12-16-14-25-24(28-23(16)29)27-19-10-6-7-11-20(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)26-18-9-5-4-8-17(18)15-29-22(31)13-12-16-14-25-24(28-23(16)29)27-19-10-6-7-11-20(19)32-2/h3-14H,1,15H2,2H3,(H,26,30)(H,25,27,28)
AuxInfo	1/1/N:20,23,21,1,2,3,4,5,6,7,8,17,18,9,24,10,11,12,13,14,22,19,15,16,25,29,28,26,27,31,30,32/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;d5;d6s11;d7;d8s13;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:-1.7435,-4.0011,0;-.8804,-4.5062,0;-6.942,-.0123,0;-6.9492,.9877,0;-1.7433,-3.001,0;-.0084,-4.0063,0;-6.0752,-.5111,0;-6.0809,1.4941,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;.0007,-3.0012,0;-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;;3.4647,-3.0118,0;2.6003,-2.5092,0;1.7327,-3.0065,0;-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;.8682,-2.5039,0;.866,-.5001,0;1.7296,-4.0065,0;-4.3415,1.5043,0;-2.1773,-4.2497,0;-.8827,-5.0062,0;-7.3739,-.2642,0;-7.3837,1.2352,0;-2.1759,-2.7503,0;.4231,-4.2589,0;-6.0737,-1.0111,0;-6.0846,1.9941,0;-2.6069,2.0113,0;-.8749,2.0102,0;.4316,1.2558,0;3.4632,-3.5118,0;3.8985,-2.7632,0;2.6018,-2.0092,0;-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;.8698,-2.0039,0;
Duplicates	CHEMBL5190138
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190138.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190138.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190138.sdf