CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108521_s0_p7 (9117)

Formula C₂₂H₂₂N₅O₂

MW 388.45

InChIKey FIUBYTNZUKCOKI-BLCRXDDFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 4.1667

PSA 102.88

MR 121.766

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.56989

PM7_Total_Energy_ev -4514.31551

PM7_Electronic_Energy_ev -37714.5505

PM7_Dipole_Debye 7.24319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.549

PM7_LUMO_Energy_ev -4.356

PM7_COSMO_Area_square_ang 404.65

PM7_COSMO_Volue_cubic_ang 457.06

PM7_Electron_Affinity_ev 4.356

PM7_Ionization_Energy_ev 11.549

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -7.9525

PM7_Electronigativity_ev 7.9525

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 8.792194668427639

OPENEYE_Name ethyl ~{N}-[(2~{S})-5-amino-2,3-diphenyl-1,2-dihydropyrido[3,4-b]pyrazin-6-ium-7-yl]carbamate

SMILES c1ccc(cc1)C2=Nc3c(cc([nH+]c3N)NC(=O)OCC)NC2c4ccccc4

Canonical_SMILES CCOC(=O)Nc1cc2N[C@@H](c3ccccc3)C(=Nc2c([nH+]1)N)c1ccccc1

InChI 1/C22H21N5O2/c1-2-29-22(28)26-17-13-16-20(21(23)25-17)27-19(15-11-7-4-8-12-15)18(24-16)14-9-5-3-6-10-14/h3-13,18,24H,2H2,1H3,(H3,23,25,26,28)/p+1/fC22H22N5O2/h25-26H,23H2/q+1

InChI_3D 1S/C22H21N5O2/c1-2-29-22(28)26-17-13-16-20(21(23)25-17)27-19(15-11-7-4-8-12-15)18(24-16)14-9-5-3-6-10-14/h3-13,18,24H,2H2,1H3,(H3,23,25,26,28)/p+1/t18-/m0/s1

AuxInfo 1/1/N:21,22,2,1,5,6,3,4,9,10,7,8,11,13,12,15,16,20,18,14,17,19,26,25,23,27,24,28,29/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d11s14;s11;d14;s12;;s13s18;;s21;d16s17;s14d18;s15s20;s17;s16s19;d19;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s21;s22;s22;s25;s26;s26;s27;s23;/rC:2.6082,-2.5112,0;1.2864,3.5335,0;1.7435,-3.0136,0;2.6112,-1.5112,0;1.9314,2.7693,0;.301,3.3628,0;.8731,-2.5109,0;1.7408,-1.0085,0;1.5875,1.8247,0;-.0428,2.4182,0;-2.6056,.5056,0;.8673,-1.5058,0;.5987,1.6444,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-4.3439,1.4953,0;;-5.2171,3.9928,0;-5.2142,2.9928,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-.8723,.5045,0;-2.6059,-2.5057,0;-4.341,.4953,0;-3.4793,1.9978,0;-5.2113,1.9928,0;3.0412,-2.7613,0;1.4574,4.0034,0;1.7442,-3.5136,0;3.0446,-1.2619,0;2.4236,2.8568,0;-.0198,3.7463,0;.4408,-2.7622,0;1.7423,-.5085,0;1.91,1.4426,0;-.5355,2.3329,0;-2.6056,1.0056,0;.4925,-.0865,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;-4.7142,2.9942,0;-5.7142,2.9913,0;-.8736,1.0045,0;-2.173,-2.7558,0;-3.039,-2.7556,0;-4.7733,.244,0;-3.9062,-1.2585,0;

Duplicates CHEMBL108521_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108521_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108521_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108521_s0_p7.sdf

Formula	C₂₂H₂₂N₅O₂
MW	388.45
InChIKey	FIUBYTNZUKCOKI-BLCRXDDFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	4.1667
PSA	102.88
MR	121.766
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.56989
PM7_Total_Energy_ev	-4514.31551
PM7_Electronic_Energy_ev	-37714.5505
PM7_Dipole_Debye	7.24319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.549
PM7_LUMO_Energy_ev	-4.356
PM7_COSMO_Area_square_ang	404.65
PM7_COSMO_Volue_cubic_ang	457.06
PM7_Electron_Affinity_ev	4.356
PM7_Ionization_Energy_ev	11.549
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-7.9525
PM7_Electronigativity_ev	7.9525
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	8.792194668427639
OPENEYE_Name	ethyl ~{N}-[(2~{S})-5-amino-2,3-diphenyl-1,2-dihydropyrido[3,4-b]pyrazin-6-ium-7-yl]carbamate
SMILES	c1ccc(cc1)C2=Nc3c(cc([nH+]c3N)NC(=O)OCC)NC2c4ccccc4
Canonical_SMILES	CCOC(=O)Nc1cc2N[C@@H](c3ccccc3)C(=Nc2c([nH+]1)N)c1ccccc1
InChI	1/C22H21N5O2/c1-2-29-22(28)26-17-13-16-20(21(23)25-17)27-19(15-11-7-4-8-12-15)18(24-16)14-9-5-3-6-10-14/h3-13,18,24H,2H2,1H3,(H3,23,25,26,28)/p+1/fC22H22N5O2/h25-26H,23H2/q+1
InChI_3D	1S/C22H21N5O2/c1-2-29-22(28)26-17-13-16-20(21(23)25-17)27-19(15-11-7-4-8-12-15)18(24-16)14-9-5-3-6-10-14/h3-13,18,24H,2H2,1H3,(H3,23,25,26,28)/p+1/t18-/m0/s1
AuxInfo	1/1/N:21,22,2,1,5,6,3,4,9,10,7,8,11,13,12,15,16,20,18,14,17,19,26,25,23,27,24,28,29/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d11s14;s11;d14;s12;;s13s18;;s21;d16s17;s14d18;s15s20;s17;s16s19;d19;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s21;s22;s22;s25;s26;s26;s27;s23;/rC:2.6082,-2.5112,0;1.2864,3.5335,0;1.7435,-3.0136,0;2.6112,-1.5112,0;1.9314,2.7693,0;.301,3.3628,0;.8731,-2.5109,0;1.7408,-1.0085,0;1.5875,1.8247,0;-.0428,2.4182,0;-2.6056,.5056,0;.8673,-1.5058,0;.5987,1.6444,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-4.3439,1.4953,0;;-5.2171,3.9928,0;-5.2142,2.9928,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-.8723,.5045,0;-2.6059,-2.5057,0;-4.341,.4953,0;-3.4793,1.9978,0;-5.2113,1.9928,0;3.0412,-2.7613,0;1.4574,4.0034,0;1.7442,-3.5136,0;3.0446,-1.2619,0;2.4236,2.8568,0;-.0198,3.7463,0;.4408,-2.7622,0;1.7423,-.5085,0;1.91,1.4426,0;-.5355,2.3329,0;-2.6056,1.0056,0;.4925,-.0865,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;-4.7142,2.9942,0;-5.7142,2.9913,0;-.8736,1.0045,0;-2.173,-2.7558,0;-3.039,-2.7556,0;-4.7733,.244,0;-3.9062,-1.2585,0;
Duplicates	CHEMBL108521_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108521_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108521_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108521_s0_p7.sdf