CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110284_s0_p0 (11116)

Formula C₁₉H₂₃N₅O₄

MW 385.42

InChIKey CHBJYUZNRMSQCX-JBTVVEHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.412

PSA 120.09

MR 114.175

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.00683

PM7_Total_Energy_ev -4755.94761

PM7_Electronic_Energy_ev -37302.45573

PM7_Dipole_Debye 5.35765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 410.6

PM7_COSMO_Volue_cubic_ang 450.13

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 2.5651331430054505

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

SMILES c1c(cc(cc1OC)OC)C2=Nc3c(cc(nc3N)NC(=O)OCC)NC2C

Canonical_SMILES CCOC(=O)Nc1cc2N[C@@H](C)C(=Nc2c(n1)N)c1cc(OC)cc(c1)OC

InChI 1/C19H23N5O4/c1-5-28-19(25)23-15-9-14-17(18(20)22-15)24-16(10(2)21-14)11-6-12(26-3)8-13(7-11)27-4/h6-10,21H,5H2,1-4H3,(H3,20,22,23,25)/f/h23H,20H2

InChI_3D 1S/C19H23N5O4/c1-5-28-19(25)23-15-9-14-17(18(20)22-15)24-16(10(2)21-14)11-6-12(26-3)8-13(7-11)27-4/h6-10,21H,5H2,1-4H3,(H3,20,22,23,25)/t10-/m0/s1

AuxInfo 1/1/N:16,15,17,18,19,1,2,4,3,14,5,8,9,7,10,12,6,11,13,23,22,20,24,21,25,26,27,28/E:(3,4)(6,7)(12,13)(26,27)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1d4;d2s4;s3;d6;s5;;s12;s14;;;;s16;d10s11;s6d12;s7s14;s11;s10s13;d13;s8s17;s9s18;s13s19;s1;s2;s3;s4;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s23;s24;/rC:.8686,-2.5058,0;1.7386,-1.0046,0;-2.6056,.5056,0;2.6037,-2.5085,0;.8673,-1.5058,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;1.7324,-3.0097,0;2.6112,-1.5034,0;-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;2.5939,-4.5123,0;4.3433,-1.5061,0;-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;1.7294,-4.0097,0;3.478,-1.0047,0;-5.2113,1.9928,0;.4352,-2.7552,0;1.7379,-.5046,0;-2.6056,1.0056,0;3.0356,-2.7604,0;.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;2.8452,-4.0801,0;2.3426,-4.9446,0;3.0262,-4.7636,0;4.0926,-1.9387,0;4.7759,-1.7568,0;4.594,-1.0735,0;-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 CHEMBL110284_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110284_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110284_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110284_s0_p0.sdf

Formula	C₁₉H₂₃N₅O₄
MW	385.42
InChIKey	CHBJYUZNRMSQCX-JBTVVEHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.412
PSA	120.09
MR	114.175
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.00683
PM7_Total_Energy_ev	-4755.94761
PM7_Electronic_Energy_ev	-37302.45573
PM7_Dipole_Debye	5.35765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	410.6
PM7_COSMO_Volue_cubic_ang	450.13
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	2.5651331430054505
OPENEYE_Name	ethyl ~{N}-[(2~{S})-5-amino-3-(3,5-dimethoxyphenyl)-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
SMILES	c1c(cc(cc1OC)OC)C2=Nc3c(cc(nc3N)NC(=O)OCC)NC2C
Canonical_SMILES	CCOC(=O)Nc1cc2N[C@@H](C)C(=Nc2c(n1)N)c1cc(OC)cc(c1)OC
InChI	1/C19H23N5O4/c1-5-28-19(25)23-15-9-14-17(18(20)22-15)24-16(10(2)21-14)11-6-12(26-3)8-13(7-11)27-4/h6-10,21H,5H2,1-4H3,(H3,20,22,23,25)/f/h23H,20H2
InChI_3D	1S/C19H23N5O4/c1-5-28-19(25)23-15-9-14-17(18(20)22-15)24-16(10(2)21-14)11-6-12(26-3)8-13(7-11)27-4/h6-10,21H,5H2,1-4H3,(H3,20,22,23,25)/t10-/m0/s1
AuxInfo	1/1/N:16,15,17,18,19,1,2,4,3,14,5,8,9,7,10,12,6,11,13,23,22,20,24,21,25,26,27,28/E:(3,4)(6,7)(12,13)(26,27)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1d4;d2s4;s3;d6;s5;;s12;s14;;;;s16;d10s11;s6d12;s7s14;s11;s10s13;d13;s8s17;s9s18;s13s19;s1;s2;s3;s4;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s23;s24;/rC:.8686,-2.5058,0;1.7386,-1.0046,0;-2.6056,.5056,0;2.6037,-2.5085,0;.8673,-1.5058,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;1.7324,-3.0097,0;2.6112,-1.5034,0;-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;2.5939,-4.5123,0;4.3433,-1.5061,0;-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;1.7294,-4.0097,0;3.478,-1.0047,0;-5.2113,1.9928,0;.4352,-2.7552,0;1.7379,-.5046,0;-2.6056,1.0056,0;3.0356,-2.7604,0;.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;2.8452,-4.0801,0;2.3426,-4.9446,0;3.0262,-4.7636,0;4.0926,-1.9387,0;4.7759,-1.7568,0;4.594,-1.0735,0;-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	CHEMBL110284_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110284_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110284_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110284_s0_p0.sdf