CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191941 (2534291)

Formula C₁₆H₁₇N₅O₃

MW 327.34

InChIKey HMQVUMRVLRIVNZ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 0.6304

PSA 90.92

MR 92.6597

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.59439

PM7_Total_Energy_ev -4011.64479

PM7_Electronic_Energy_ev -30796.97901

PM7_Dipole_Debye 3.45557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 324.19

PM7_COSMO_Volue_cubic_ang 366.16

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 2.8852764404609474

OPENEYE_Name 1-ethyl-3,8-dimethyl-5-(2-pyridylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione

SMILES c1ccnc(c1)Nc2cc(=O)n(c3c2c(=O)n(c(=O)n3CC)C)C

Canonical_SMILES CCn1c(=O)n(C)c(=O)c2c1n(C)c(=O)cc2Nc1ccccn1

InChI 1/C16H17N5O3/c1-4-21-14-13(15(23)20(3)16(21)24)10(9-12(22)19(14)2)18-11-7-5-6-8-17-11/h5-9H,4H2,1-3H3,(H,17,18)/f/h18H

InChI_3D 1S/C16H17N5O3/c1-4-21-14-13(15(23)20(3)16(21)24)10(9-12(22)19(14)2)18-11-7-5-6-8-17-11/h5-9H,4H2,1-3H3,(H,17,18)

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,6,8,5,10,7,9,11,12,17,21,18,20,19,22,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d7;s6;s7;;;;;s13;d4s5;s9s10s14;s9s12s16;s11s12s15;s5s8;d10;d11;d12;s1;s2;s3;s4;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s21;/rC:-.8612,4.5188,0;-1.7302,4.0238,0;.0048,4.0187,0;-1.7331,3.0186,0;.0019,3.0135,0;0,1.0057,0;1.7358,1.0057,0;.8679,1.5135,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;2.6036,-2.4989,0;.8673,-2.2478,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.8671,2.5084,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,2.5135,0;-.8653,-.5012,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8597,5.0188,0;-2.1621,4.2757,0;.4382,4.268,0;-2.1676,2.7712,0;-.4337,1.2544,0;3.1036,-2.499,0;2.1036,-2.4988,0;2.6035,-2.9989,0;.3673,-2.2476,0;1.3673,-2.248,0;.8672,-2.7478,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;2.1037,-1.4988,0;3.1037,-1.499,0;1.3009,2.7635,0;

Duplicates CHEMBL5191941

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191941.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191941.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191941.sdf

Formula	C₁₆H₁₇N₅O₃
MW	327.34
InChIKey	HMQVUMRVLRIVNZ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	0.6304
PSA	90.92
MR	92.6597
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.59439
PM7_Total_Energy_ev	-4011.64479
PM7_Electronic_Energy_ev	-30796.97901
PM7_Dipole_Debye	3.45557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	324.19
PM7_COSMO_Volue_cubic_ang	366.16
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	2.8852764404609474
OPENEYE_Name	1-ethyl-3,8-dimethyl-5-(2-pyridylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILES	c1ccnc(c1)Nc2cc(=O)n(c3c2c(=O)n(c(=O)n3CC)C)C
Canonical_SMILES	CCn1c(=O)n(C)c(=O)c2c1n(C)c(=O)cc2Nc1ccccn1
InChI	1/C16H17N5O3/c1-4-21-14-13(15(23)20(3)16(21)24)10(9-12(22)19(14)2)18-11-7-5-6-8-17-11/h5-9H,4H2,1-3H3,(H,17,18)/f/h18H
InChI_3D	1S/C16H17N5O3/c1-4-21-14-13(15(23)20(3)16(21)24)10(9-12(22)19(14)2)18-11-7-5-6-8-17-11/h5-9H,4H2,1-3H3,(H,17,18)
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,6,8,5,10,7,9,11,12,17,21,18,20,19,22,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d7;s6;s7;;;;;s13;d4s5;s9s10s14;s9s12s16;s11s12s15;s5s8;d10;d11;d12;s1;s2;s3;s4;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s21;/rC:-.8612,4.5188,0;-1.7302,4.0238,0;.0048,4.0187,0;-1.7331,3.0186,0;.0019,3.0135,0;0,1.0057,0;1.7358,1.0057,0;.8679,1.5135,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;2.6036,-2.4989,0;.8673,-2.2478,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.8671,2.5084,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,2.5135,0;-.8653,-.5012,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8597,5.0188,0;-2.1621,4.2757,0;.4382,4.268,0;-2.1676,2.7712,0;-.4337,1.2544,0;3.1036,-2.499,0;2.1036,-2.4988,0;2.6035,-2.9989,0;.3673,-2.2476,0;1.3673,-2.248,0;.8672,-2.7478,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;2.1037,-1.4988,0;3.1037,-1.499,0;1.3009,2.7635,0;
Duplicates	CHEMBL5191941
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191941.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191941.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191941.sdf