CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104996 (5196)

Formula C₁₆H₁₅N₅O₂

MW 309.33

InChIKey MJGZXQYSOYOKFE-OGKUUHFRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.4966

PSA 103.02

MR 87.7671

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.49692

PM7_Total_Energy_ev -3688.49559

PM7_Electronic_Energy_ev -25641.7962

PM7_Dipole_Debye 1.17189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 332.9

PM7_COSMO_Volue_cubic_ang 353.5

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 3.5761043128353283

OPENEYE_Name ethyl ~{N}-(5-amino-3-phenyl-pyrido[3,4-b]pyrazin-7-yl)carbamate

SMILES c1ccc(cc1)c2cnc3cc(nc(c3n2)N)NC(=O)OCC

Canonical_SMILES CCOC(=O)Nc1nc(N)c2c(c1)ncc(n2)c1ccccc1

InChI 1/C16H15N5O2/c1-2-23-16(22)21-13-8-11-14(15(17)20-13)19-12(9-18-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,17,20,21,22)/f/h21H,17H2

InChI_3D 1S/C16H15N5O2/c1-2-23-16(22)21-13-8-11-14(15(17)20-13)19-12(9-18-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,17,20,21,22)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,11,12,10,13,14,20,17,18,19,21,22,23/E:(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s7s8;s6;d10;;;s15;d7s9;s10d11;d12s13;s13;s12s14;d14;s14s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s20;s20;s21;/rC:-2.6049,-2.5146,0;-2.6093,-1.5146,0;-1.7396,-3.0159,0;-1.7395,-1.0107,0;-.8698,-2.5121,0;2.6012,.5067,0;;-.8653,-1.5069,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;2.6038,-1.5046,0;4.3391,1.5024,0;5.2045,4.0027,0;5.2047,3.0027,0;.8679,.5078,0;.8679,-1.5035,0;3.4748,-1.0035,0;2.6037,-2.5046,0;4.3394,.5024,0;3.473,2.0022,0;5.205,2.0027,0;-3.0376,-2.7652,0;-3.043,-1.2658,0;-1.7396,-3.5159,0;-1.7416,-.5107,0;-.4372,-2.7627,0;2.5999,1.0067,0;-.4337,.2487,0;5.7045,4.0028,0;4.7045,4.0025,0;5.2043,4.5027,0;4.7047,3.0025,0;5.7047,3.0028,0;3.0367,-2.7547,0;2.1706,-2.7545,0;4.7725,.2526,0;

Duplicates CHEMBL104996

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104996.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104996.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104996.sdf

Formula	C₁₆H₁₅N₅O₂
MW	309.33
InChIKey	MJGZXQYSOYOKFE-OGKUUHFRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.4966
PSA	103.02
MR	87.7671
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.49692
PM7_Total_Energy_ev	-3688.49559
PM7_Electronic_Energy_ev	-25641.7962
PM7_Dipole_Debye	1.17189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	332.9
PM7_COSMO_Volue_cubic_ang	353.5
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	3.5761043128353283
OPENEYE_Name	ethyl ~{N}-(5-amino-3-phenyl-pyrido[3,4-b]pyrazin-7-yl)carbamate
SMILES	c1ccc(cc1)c2cnc3cc(nc(c3n2)N)NC(=O)OCC
Canonical_SMILES	CCOC(=O)Nc1nc(N)c2c(c1)ncc(n2)c1ccccc1
InChI	1/C16H15N5O2/c1-2-23-16(22)21-13-8-11-14(15(17)20-13)19-12(9-18-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,17,20,21,22)/f/h21H,17H2
InChI_3D	1S/C16H15N5O2/c1-2-23-16(22)21-13-8-11-14(15(17)20-13)19-12(9-18-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,17,20,21,22)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,11,12,10,13,14,20,17,18,19,21,22,23/E:(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s7s8;s6;d10;;;s15;d7s9;s10d11;d12s13;s13;s12s14;d14;s14s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s20;s20;s21;/rC:-2.6049,-2.5146,0;-2.6093,-1.5146,0;-1.7396,-3.0159,0;-1.7395,-1.0107,0;-.8698,-2.5121,0;2.6012,.5067,0;;-.8653,-1.5069,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;2.6038,-1.5046,0;4.3391,1.5024,0;5.2045,4.0027,0;5.2047,3.0027,0;.8679,.5078,0;.8679,-1.5035,0;3.4748,-1.0035,0;2.6037,-2.5046,0;4.3394,.5024,0;3.473,2.0022,0;5.205,2.0027,0;-3.0376,-2.7652,0;-3.043,-1.2658,0;-1.7396,-3.5159,0;-1.7416,-.5107,0;-.4372,-2.7627,0;2.5999,1.0067,0;-.4337,.2487,0;5.7045,4.0028,0;4.7045,4.0025,0;5.2043,4.5027,0;4.7047,3.0025,0;5.7047,3.0028,0;3.0367,-2.7547,0;2.1706,-2.7545,0;4.7725,.2526,0;
Duplicates	CHEMBL104996
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104996.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104996.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104996.sdf