CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199467_p7 (2542437)

Formula C₂₁H₂₈N₅O₃

MW 398.48

InChIKey UGIQCSGBTHUOSJ-OULRZLIQNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP -0.8439

PSA 82.47

MR 117.847

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.0232

PM7_Total_Energy_ev -4767.60711

PM7_Electronic_Energy_ev -42886.41576

PM7_Dipole_Debye 19.30213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.179

PM7_LUMO_Energy_ev -4.057

PM7_COSMO_Area_square_ang 409.64

PM7_COSMO_Volue_cubic_ang 484.22

PM7_Electron_Affinity_ev 4.057

PM7_Ionization_Energy_ev 11.179

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -7.618

PM7_Electronigativity_ev 7.618

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 8.148543105869138

OPENEYE_Name 2-[(6-benzyl-1,3,8-trimethyl-2,4,7-trioxo-pyrido[2,3-d]pyrimidin-5-yl)amino]ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)Cc2c(c3c(n(c2=O)C)n(c(=O)n(c3=O)C)C)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNc1c(Cc2ccccc2)c(=O)n(c2c1c(=O)n(C)c(=O)n2C)C)C

InChI 1/C21H27N5O3/c1-23(2)12-11-22-17-15(13-14-9-7-6-8-10-14)19(27)24(3)18-16(17)20(28)26(5)21(29)25(18)4/h6-10,22H,11-13H2,1-5H3/p+1/fC21H28N5O3/h23H/q+1

InChI_3D 1S/C21H27N5O3/c1-23(2)12-11-22-17-15(13-14-9-7-6-8-10-14)19(27)24(3)18-16(17)20(28)26(5)21(29)25(18)4/h6-10,22H,11-13H2,1-5H3/p+1

AuxInfo 1/1/N:17,18,14,15,16,1,2,3,4,5,20,21,19,6,8,7,9,10,12,11,13,25,26,22,23,24,28,27,29/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;s7;s8;;;;;;;s6s8;;s20;s10s12s14;s10s13s15;s11s13s16;s9s20;s17s18s21;d11;d12;d13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:-3.4789,3.0008,0;-2.6158,3.5059,0;-3.4789,2.0008,0;-1.7438,3.0058,0;-2.6069,1.5007,0;-1.7349,2.0007,0;1.7358,1.0057,0;0,1.0057,0;.8679,1.5135,0;1.7371,0,0;2.6012,1.5124,0;;3.4748,.0022,0;.8673,-2.2478,0;2.6037,-1.4989,0;4.3394,1.5081,0;2.966,5.6295,0;4.332,5.2635,0;-.8675,1.5032,0;1.7339,3.7635,0;2.6,4.2635,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,3.2635,0;3.466,4.7635,0;2.5985,2.5124,0;-.8653,-.5012,0;4.3408,-.4979,0;-3.9126,3.2496,0;-2.6179,4.0059,0;-3.9116,1.7502,0;-1.3122,3.2583,0;-2.607,1.0007,0;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;2.533,5.3795,0;3.399,5.8795,0;2.716,6.0625,0;4.082,5.6965,0;4.582,4.8305,0;4.765,5.5135,0;-.6187,1.9369,0;-1.1162,1.0695,0;1.4839,4.1965,0;1.9839,3.3305,0;2.35,4.6965,0;2.85,3.8305,0;.4349,3.5135,0;3.716,4.3305,0;

Duplicates CHEMBL5199467_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199467_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199467_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199467_p7.sdf

Formula	C₂₁H₂₈N₅O₃
MW	398.48
InChIKey	UGIQCSGBTHUOSJ-OULRZLIQNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	-0.8439
PSA	82.47
MR	117.847
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.0232
PM7_Total_Energy_ev	-4767.60711
PM7_Electronic_Energy_ev	-42886.41576
PM7_Dipole_Debye	19.30213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.179
PM7_LUMO_Energy_ev	-4.057
PM7_COSMO_Area_square_ang	409.64
PM7_COSMO_Volue_cubic_ang	484.22
PM7_Electron_Affinity_ev	4.057
PM7_Ionization_Energy_ev	11.179
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-7.618
PM7_Electronigativity_ev	7.618
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	8.148543105869138
OPENEYE_Name	2-[(6-benzyl-1,3,8-trimethyl-2,4,7-trioxo-pyrido[2,3-d]pyrimidin-5-yl)amino]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)Cc2c(c3c(n(c2=O)C)n(c(=O)n(c3=O)C)C)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNc1c(Cc2ccccc2)c(=O)n(c2c1c(=O)n(C)c(=O)n2C)C)C
InChI	1/C21H27N5O3/c1-23(2)12-11-22-17-15(13-14-9-7-6-8-10-14)19(27)24(3)18-16(17)20(28)26(5)21(29)25(18)4/h6-10,22H,11-13H2,1-5H3/p+1/fC21H28N5O3/h23H/q+1
InChI_3D	1S/C21H27N5O3/c1-23(2)12-11-22-17-15(13-14-9-7-6-8-10-14)19(27)24(3)18-16(17)20(28)26(5)21(29)25(18)4/h6-10,22H,11-13H2,1-5H3/p+1
AuxInfo	1/1/N:17,18,14,15,16,1,2,3,4,5,20,21,19,6,8,7,9,10,12,11,13,25,26,22,23,24,28,27,29/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;s7;s8;;;;;;;s6s8;;s20;s10s12s14;s10s13s15;s11s13s16;s9s20;s17s18s21;d11;d12;d13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:-3.4789,3.0008,0;-2.6158,3.5059,0;-3.4789,2.0008,0;-1.7438,3.0058,0;-2.6069,1.5007,0;-1.7349,2.0007,0;1.7358,1.0057,0;0,1.0057,0;.8679,1.5135,0;1.7371,0,0;2.6012,1.5124,0;;3.4748,.0022,0;.8673,-2.2478,0;2.6037,-1.4989,0;4.3394,1.5081,0;2.966,5.6295,0;4.332,5.2635,0;-.8675,1.5032,0;1.7339,3.7635,0;2.6,4.2635,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,3.2635,0;3.466,4.7635,0;2.5985,2.5124,0;-.8653,-.5012,0;4.3408,-.4979,0;-3.9126,3.2496,0;-2.6179,4.0059,0;-3.9116,1.7502,0;-1.3122,3.2583,0;-2.607,1.0007,0;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;2.533,5.3795,0;3.399,5.8795,0;2.716,6.0625,0;4.082,5.6965,0;4.582,4.8305,0;4.765,5.5135,0;-.6187,1.9369,0;-1.1162,1.0695,0;1.4839,4.1965,0;1.9839,3.3305,0;2.35,4.6965,0;2.85,3.8305,0;.4349,3.5135,0;3.716,4.3305,0;
Duplicates	CHEMBL5199467_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199467_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199467_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199467_p7.sdf