CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110721_s0_p7 (11600)

Formula C₁₈H₂₂N₅O₃

MW 356.4

InChIKey QXDMAKQNLXKJQD-SBDONISQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.8446

PSA 112.11

MR 108.419

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.31768

PM7_Total_Energy_ev -4318.49208

PM7_Electronic_Energy_ev -33143.45813

PM7_Dipole_Debye 9.94554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.093

PM7_LUMO_Energy_ev -4.524

PM7_COSMO_Area_square_ang 384.62

PM7_COSMO_Volue_cubic_ang 418.19

PM7_Electron_Affinity_ev 4.524

PM7_Ionization_Energy_ev 11.093

PM7_Energy_Gap_ev 6.569

PM7_Global_Hardness_ev 3.2845

PM7_Global_Softness_ev 0.3044603440401888

PM7_Chemical_Potential_ev -7.8085

PM7_Electronigativity_ev 7.8085

PM7_Back_Donation_Energy_ev -0.821125

PM7_Electrophilicity_ev 9.281880385142335

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

SMILES c1ccc(cc1)OCC2=Nc3c(cc([nH+]c3N)NC(=O)OCC)NC2C

Canonical_SMILES CCOC(=O)Nc1cc2N[C@@H](C)C(=Nc2c([nH+]1)N)COc1ccccc1

InChI 1/C18H21N5O3/c1-3-25-18(24)23-15-9-13-16(17(19)22-15)21-14(11(2)20-13)10-26-12-7-5-4-6-8-12/h4-9,11,20H,3,10H2,1-2H3,(H3,19,22,23,24)/p+1/fC18H22N5O3/h22-23H,19H2/q+1

InChI_3D 1S/C18H21N5O3/c1-3-25-18(24)23-15-9-13-16(17(19)22-15)21-14(11(2)20-13)10-26-12-7-5-4-6-8-12/h4-9,11,20H,3,10H2,1-2H3,(H3,19,22,23,24)/p+1/t11-/m0/s1

AuxInfo 1/1/N:16,15,18,1,2,3,4,5,6,17,14,9,8,12,10,7,11,13,22,21,20,19,23,24,26,25/E:(5,6)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;;;s12;s14;;s12;s16;d10s11;s7d12;s8s14;s11;s10s13;d13;s9s17;s13s18;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;s22;s23;s19;/rC:1.7329,-5.0163,0;.8654,-4.5187,0;2.6004,-4.5189,0;.8656,-3.5135,0;2.6006,-3.5137,0;-2.6056,.5056,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;1.7331,-3.0059,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-4.3439,1.4953,0;;.5987,1.6444,0;-5.2171,3.9928,0;.8673,-1.5058,0;-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;1.7332,-2.0059,0;-5.2113,1.9928,0;1.7328,-5.5163,0;.4328,-4.7693,0;3.0331,-4.7696,0;.4318,-3.2647,0;3.0343,-3.265,0;-2.6056,1.0056,0;.4925,-.0865,0;.1288,1.8155,0;1.0685,1.4734,0;.7697,2.1143,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;1.1173,-1.0728,0;.6172,-1.9388,0;-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 CHEMBL110721_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110721_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110721_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110721_s0_p7.sdf

Formula	C₁₈H₂₂N₅O₃
MW	356.4
InChIKey	QXDMAKQNLXKJQD-SBDONISQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.8446
PSA	112.11
MR	108.419
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.31768
PM7_Total_Energy_ev	-4318.49208
PM7_Electronic_Energy_ev	-33143.45813
PM7_Dipole_Debye	9.94554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.093
PM7_LUMO_Energy_ev	-4.524
PM7_COSMO_Area_square_ang	384.62
PM7_COSMO_Volue_cubic_ang	418.19
PM7_Electron_Affinity_ev	4.524
PM7_Ionization_Energy_ev	11.093
PM7_Energy_Gap_ev	6.569
PM7_Global_Hardness_ev	3.2845
PM7_Global_Softness_ev	0.3044603440401888
PM7_Chemical_Potential_ev	-7.8085
PM7_Electronigativity_ev	7.8085
PM7_Back_Donation_Energy_ev	-0.821125
PM7_Electrophilicity_ev	9.281880385142335
OPENEYE_Name	ethyl ~{N}-[(2~{S})-5-amino-2-methyl-3-(phenoxymethyl)-1,2-dihydropyrido[3,4-b]pyrazin-6-ium-7-yl]carbamate
SMILES	c1ccc(cc1)OCC2=Nc3c(cc([nH+]c3N)NC(=O)OCC)NC2C
Canonical_SMILES	CCOC(=O)Nc1cc2N[C@@H](C)C(=Nc2c([nH+]1)N)COc1ccccc1
InChI	1/C18H21N5O3/c1-3-25-18(24)23-15-9-13-16(17(19)22-15)21-14(11(2)20-13)10-26-12-7-5-4-6-8-12/h4-9,11,20H,3,10H2,1-2H3,(H3,19,22,23,24)/p+1/fC18H22N5O3/h22-23H,19H2/q+1
InChI_3D	1S/C18H21N5O3/c1-3-25-18(24)23-15-9-13-16(17(19)22-15)21-14(11(2)20-13)10-26-12-7-5-4-6-8-12/h4-9,11,20H,3,10H2,1-2H3,(H3,19,22,23,24)/p+1/t11-/m0/s1
AuxInfo	1/1/N:16,15,18,1,2,3,4,5,6,17,14,9,8,12,10,7,11,13,22,21,20,19,23,24,26,25/E:(5,6)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;;;s12;s14;;s12;s16;d10s11;s7d12;s8s14;s11;s10s13;d13;s9s17;s13s18;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;s22;s23;s19;/rC:1.7329,-5.0163,0;.8654,-4.5187,0;2.6004,-4.5189,0;.8656,-3.5135,0;2.6006,-3.5137,0;-2.6056,.5056,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;1.7331,-3.0059,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-4.3439,1.4953,0;;.5987,1.6444,0;-5.2171,3.9928,0;.8673,-1.5058,0;-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;1.7332,-2.0059,0;-5.2113,1.9928,0;1.7328,-5.5163,0;.4328,-4.7693,0;3.0331,-4.7696,0;.4318,-3.2647,0;3.0343,-3.265,0;-2.6056,1.0056,0;.4925,-.0865,0;.1288,1.8155,0;1.0685,1.4734,0;.7697,2.1143,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;1.1173,-1.0728,0;.6172,-1.9388,0;-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	CHEMBL110721_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110721_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110721_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110721_s0_p7.sdf