CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189779_p0 (2531900)

Formula C₁₉H₂₁ClN₆O₃

MW 416.87

InChIKey CYTSYIWMRZIGJP-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.5482

PSA 101.26

MR 115.143

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.65144

PM7_Total_Energy_ev -4888.0379

PM7_Electronic_Energy_ev -39236.97077

PM7_Dipole_Debye 7.03137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 417.51

PM7_COSMO_Volue_cubic_ang 466.36

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 2.6145973664915068

OPENEYE_Name ~{N}-(3-chlorophenyl)-2-[[7-(dimethylamino)-1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-5-yl]amino]acetamide

SMILES c1cc(cc(c1)Cl)NC(=O)CNc2cc(nc3c2c(=O)n(c(=O)n3C)C)N(C)C

Canonical_SMILES O=C(Nc1cccc(c1)Cl)CNc1cc(nc2c1c(=O)n(C)c(=O)n2C)N(C)C

InChI 1/C19H21ClN6O3/c1-24(2)14-9-13(16-17(23-14)25(3)19(29)26(4)18(16)28)21-10-15(27)22-12-7-5-6-11(20)8-12/h5-9H,10H2,1-4H3,(H,21,23)(H,22,27)/f/h21-22H

InChI_3D 1S/C19H21ClN6O3/c1-24(2)14-9-13(16-17(23-14)25(3)19(29)26(4)18(16)28)21-10-15(27)22-12-7-5-6-11(20)8-12/h5-9H,10H2,1-4H3,(H,21,23)(H,22,27)

AuxInfo 1/1/N:17,18,15,16,1,3,2,4,5,19,9,7,8,11,14,6,10,12,13,29,24,23,20,25,21,22,28,26,27/E:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;d6;s5;s6;;;;;;;s14;s10d11;s10s13s15;s12s13s16;s7s14;s8s19;s11s17s18;d12;d13;d14;s9;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;/rC:-4.3312,3.511,0;-3.463,3.0147,0;-4.3327,4.5162,0;-2.5977,4.5187,0;0,1.0057,0;1.7358,1.0057,0;-2.5962,3.5135,0;.8679,1.5135,0;-3.4659,5.0251,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;2.6036,-2.2489,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7302,3.0135,0;.8679,2.5135,0;-.8653,-.5012,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-3.4673,6.0251,0;-4.7635,3.2597,0;-3.4623,2.5147,0;-4.7668,4.7643,0;-2.1643,4.7681,0;-.4337,1.2544,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.2469,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;

Duplicates CHEMBL5189779_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189779_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189779_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189779_p0.sdf

Formula	C₁₉H₂₁ClN₆O₃
MW	416.87
InChIKey	CYTSYIWMRZIGJP-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.5482
PSA	101.26
MR	115.143
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.65144
PM7_Total_Energy_ev	-4888.0379
PM7_Electronic_Energy_ev	-39236.97077
PM7_Dipole_Debye	7.03137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	417.51
PM7_COSMO_Volue_cubic_ang	466.36
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	2.6145973664915068
OPENEYE_Name	~{N}-(3-chlorophenyl)-2-[[7-(dimethylamino)-1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-5-yl]amino]acetamide
SMILES	c1cc(cc(c1)Cl)NC(=O)CNc2cc(nc3c2c(=O)n(c(=O)n3C)C)N(C)C
Canonical_SMILES	O=C(Nc1cccc(c1)Cl)CNc1cc(nc2c1c(=O)n(C)c(=O)n2C)N(C)C
InChI	1/C19H21ClN6O3/c1-24(2)14-9-13(16-17(23-14)25(3)19(29)26(4)18(16)28)21-10-15(27)22-12-7-5-6-11(20)8-12/h5-9H,10H2,1-4H3,(H,21,23)(H,22,27)/f/h21-22H
InChI_3D	1S/C19H21ClN6O3/c1-24(2)14-9-13(16-17(23-14)25(3)19(29)26(4)18(16)28)21-10-15(27)22-12-7-5-6-11(20)8-12/h5-9H,10H2,1-4H3,(H,21,23)(H,22,27)
AuxInfo	1/1/N:17,18,15,16,1,3,2,4,5,19,9,7,8,11,14,6,10,12,13,29,24,23,20,25,21,22,28,26,27/E:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;d6;s5;s6;;;;;;;s14;s10d11;s10s13s15;s12s13s16;s7s14;s8s19;s11s17s18;d12;d13;d14;s9;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;/rC:-4.3312,3.511,0;-3.463,3.0147,0;-4.3327,4.5162,0;-2.5977,4.5187,0;0,1.0057,0;1.7358,1.0057,0;-2.5962,3.5135,0;.8679,1.5135,0;-3.4659,5.0251,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;2.6036,-2.2489,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7302,3.0135,0;.8679,2.5135,0;-.8653,-.5012,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-3.4673,6.0251,0;-4.7635,3.2597,0;-3.4623,2.5147,0;-4.7668,4.7643,0;-2.1643,4.7681,0;-.4337,1.2544,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.2469,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;
Duplicates	CHEMBL5189779_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189779_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189779_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189779_p0.sdf