CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110407_p7_t0 (11251)

Formula C₁₉H₂₄N₅O₅

MW 402.43

InChIKey BWJOJAFDVLMQIH-KIJDWFJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.4512

PSA 130.57

MR 116.755

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.50799

PM7_Total_Energy_ev -5057.91476

PM7_Electronic_Energy_ev -40387.55671

PM7_Dipole_Debye 14.51885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.04

PM7_LUMO_Energy_ev -4.513

PM7_COSMO_Area_square_ang 420.33

PM7_COSMO_Volue_cubic_ang 457.31

PM7_Electron_Affinity_ev 4.513

PM7_Ionization_Energy_ev 11.04

PM7_Energy_Gap_ev 6.527

PM7_Global_Hardness_ev 3.2635

PM7_Global_Softness_ev 0.3064194882794546

PM7_Chemical_Potential_ev -7.7765

PM7_Electronigativity_ev 7.7765

PM7_Back_Donation_Energy_ev -0.815875

PM7_Electrophilicity_ev 9.265198751340586

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

SMILES c1c(cc(c(c1OC)OC)OC)C2=Nc3c(cc([nH+]c3N)NC(=O)OCC)NC2

Canonical_SMILES CCOC(=O)Nc1cc2NCC(=Nc2c([nH+]1)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)/p+1/fC19H24N5O5/h23-24H,20H2/q+1

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)/p+1

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:53nCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-3.9062,-1.2585,0;

Duplicates CHEMBL110407_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110407_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110407_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110407_p7_t0.sdf

Formula	C₁₉H₂₄N₅O₅
MW	402.43
InChIKey	BWJOJAFDVLMQIH-KIJDWFJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.4512
PSA	130.57
MR	116.755
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.50799
PM7_Total_Energy_ev	-5057.91476
PM7_Electronic_Energy_ev	-40387.55671
PM7_Dipole_Debye	14.51885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.04
PM7_LUMO_Energy_ev	-4.513
PM7_COSMO_Area_square_ang	420.33
PM7_COSMO_Volue_cubic_ang	457.31
PM7_Electron_Affinity_ev	4.513
PM7_Ionization_Energy_ev	11.04
PM7_Energy_Gap_ev	6.527
PM7_Global_Hardness_ev	3.2635
PM7_Global_Softness_ev	0.3064194882794546
PM7_Chemical_Potential_ev	-7.7765
PM7_Electronigativity_ev	7.7765
PM7_Back_Donation_Energy_ev	-0.815875
PM7_Electrophilicity_ev	9.265198751340586
OPENEYE_Name	ethyl ~{N}-[5-amino-3-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrido[3,4-b]pyrazin-6-ium-7-yl]carbamate
SMILES	c1c(cc(c(c1OC)OC)OC)C2=Nc3c(cc([nH+]c3N)NC(=O)OCC)NC2
Canonical_SMILES	CCOC(=O)Nc1cc2NCC(=Nc2c([nH+]1)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)/p+1/fC19H24N5O5/h23-24H,20H2/q+1
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)/p+1
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:53nCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-3.9062,-1.2585,0;
Duplicates	CHEMBL110407_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110407_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110407_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110407_p7_t0.sdf