CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110407_p0_t0 (11250)

Formula C₁₉H₂₃N₅O₅

MW 401.42

InChIKey BWJOJAFDVLMQIH-YKAMAPEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.0321

PSA 129.32

MR 115.86

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.43976

PM7_Total_Energy_ev -5050.38339

PM7_Electronic_Energy_ev -39800.55475

PM7_Dipole_Debye 5.26937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 419.64

PM7_COSMO_Volue_cubic_ang 456.72

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 2.687912656903766

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

SMILES c1c(cc(c(c1OC)OC)OC)C2=Nc3c(cc(nc3N)NC(=O)OCC)NC2

Canonical_SMILES CCOC(=O)Nc1cc2NCC(=Nc2c(n1)N)c1cc(OC)c(c(c1)OC)OC

InChI 1/C19H23N5O5/c1-5-29-19(25)24-15-8-11-16(18(20)23-15)22-12(9-21-11)10-6-13(26-2)17(28-4)14(7-10)27-3/h6-8,21H,5,9H2,1-4H3,(H3,20,23,24,25)/f/h24H,20H2

InChI_3D 1S/C19H23N5O5/c1-5-29-19(25)24-15-8-11-16(18(20)23-15)22-12(9-21-11)10-6-13(26-2)17(28-4)14(7-10)27-3/h6-8,21H,5,9H2,1-4H3,(H3,20,23,24,25)

AuxInfo 1/1/N:15,16,17,18,19,1,2,3,14,4,6,12,7,8,10,5,9,11,13,23,22,21,20,24,25,26,27,28,29/E:(2,3)(6,7)(13,14)(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;d7s8;s3;d5;s4;;s12;;;;;s15;d10s11;s5d12;s6s14;s11;s10s13;d13;s7s16;s8s17;s9s18;s13s19;s1;s2;s3;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s23;s24;/rC:1.7319,-1.0034,0;.8642,-2.5058,0;-2.6056,.5056,0;.8673,-1.5058,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;2.6024,-1.5061,0;1.7347,-3.0085,0;2.6082,-2.5112,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-4.3439,1.4953,0;;-5.2171,3.9928,0;3.4642,-.0036,0;2.5961,-4.5112,0;4.3403,-2.5114,0;-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;3.467,-1.0036,0;1.7316,-4.0085,0;3.4742,-3.0113,0;-5.2113,1.9928,0;1.7313,-.5034,0;.4308,-2.7551,0;-2.6056,1.0056,0;.171,.4698,0;.4925,-.0865,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;2.9642,-.005,0;3.9642,-.0022,0;3.4627,.4964,0;2.3448,-4.9434,0;2.8475,-4.0789,0;3.0284,-4.7625,0;4.0903,-2.0784,0;4.5902,-2.9445,0;4.7733,-2.2615,0;-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;

Duplicates CHEMBL110407_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110407_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110407_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110407_p0_t0.sdf

Formula	C₁₉H₂₃N₅O₅
MW	401.42
InChIKey	BWJOJAFDVLMQIH-YKAMAPEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.0321
PSA	129.32
MR	115.86
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.43976
PM7_Total_Energy_ev	-5050.38339
PM7_Electronic_Energy_ev	-39800.55475
PM7_Dipole_Debye	5.26937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	419.64
PM7_COSMO_Volue_cubic_ang	456.72
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	2.687912656903766
OPENEYE_Name	ethyl ~{N}-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
SMILES	c1c(cc(c(c1OC)OC)OC)C2=Nc3c(cc(nc3N)NC(=O)OCC)NC2
Canonical_SMILES	CCOC(=O)Nc1cc2NCC(=Nc2c(n1)N)c1cc(OC)c(c(c1)OC)OC
InChI	1/C19H23N5O5/c1-5-29-19(25)24-15-8-11-16(18(20)23-15)22-12(9-21-11)10-6-13(26-2)17(28-4)14(7-10)27-3/h6-8,21H,5,9H2,1-4H3,(H3,20,23,24,25)/f/h24H,20H2
InChI_3D	1S/C19H23N5O5/c1-5-29-19(25)24-15-8-11-16(18(20)23-15)22-12(9-21-11)10-6-13(26-2)17(28-4)14(7-10)27-3/h6-8,21H,5,9H2,1-4H3,(H3,20,23,24,25)
AuxInfo	1/1/N:15,16,17,18,19,1,2,3,14,4,6,12,7,8,10,5,9,11,13,23,22,21,20,24,25,26,27,28,29/E:(2,3)(6,7)(13,14)(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;d7s8;s3;d5;s4;;s12;;;;;s15;d10s11;s5d12;s6s14;s11;s10s13;d13;s7s16;s8s17;s9s18;s13s19;s1;s2;s3;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s23;s24;/rC:1.7319,-1.0034,0;.8642,-2.5058,0;-2.6056,.5056,0;.8673,-1.5058,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;2.6024,-1.5061,0;1.7347,-3.0085,0;2.6082,-2.5112,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-4.3439,1.4953,0;;-5.2171,3.9928,0;3.4642,-.0036,0;2.5961,-4.5112,0;4.3403,-2.5114,0;-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;3.467,-1.0036,0;1.7316,-4.0085,0;3.4742,-3.0113,0;-5.2113,1.9928,0;1.7313,-.5034,0;.4308,-2.7551,0;-2.6056,1.0056,0;.171,.4698,0;.4925,-.0865,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;2.9642,-.005,0;3.9642,-.0022,0;3.4627,.4964,0;2.3448,-4.9434,0;2.8475,-4.0789,0;3.0284,-4.7625,0;4.0903,-2.0784,0;4.5902,-2.9445,0;4.7733,-2.2615,0;-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;
Duplicates	CHEMBL110407_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110407_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110407_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110407_p0_t0.sdf