CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103363_t0 (3469)

Formula C₁₆H₁₄N₄O₃

MW 310.31

InChIKey LAGLBTYJFXPVAY-VUEOKQGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.4171

PSA 110.36

MR 87.1881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.5402

PM7_Total_Energy_ev -3784.34265

PM7_Electronic_Energy_ev -26152.12125

PM7_Dipole_Debye 1.73131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 322.21

PM7_COSMO_Volue_cubic_ang 346.04

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.219

PM7_Global_Hardness_ev 3.6095

PM7_Global_Softness_ev 0.2770466823659787

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -0.902375

PM7_Electrophilicity_ev 3.349744597589694

OPENEYE_Name methyl ~{N}-(8-amino-3-hydroxy-2-phenyl-quinoxalin-6-yl)carbamate

SMILES c1ccc(cc1)c2c(nc3cc(cc(c3n2)N)NC(=O)OC)O

Canonical_SMILES COC(=O)Nc1cc(N)c2c(c1)nc(c(n2)c1ccccc1)O

InChI 1/C16H14N4O3/c1-23-16(22)18-10-7-11(17)14-12(8-10)19-15(21)13(20-14)9-5-3-2-4-6-9/h2-8H,17H2,1H3,(H,18,22)(H,19,21)/f/h18,21H

InChI_3D 1S/C16H14N4O3/c1-23-16(22)18-10-7-11(17)14-12(8-10)19-15(21)13(20-14)9-5-3-2-4-6-9/h2-8H,17H2,1H3,(H,18,22)(H,19,21)

AuxInfo 1/1/N:16,1,2,3,4,5,7,6,8,11,12,9,13,10,14,15,19,20,18,17,22,21,23/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s6d7;s7d10;s8;s13;;;s10d13;s9d14;s12;s11s15;d15;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s19;s19;s20;s22;/rC:6.0802,1.5081,0;6.0833,.5081,0;5.2154,2.0104,0;5.213,.0052,0;4.3451,1.5076,0;.8679,-1.5035,0;;4.3394,.5024,0;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,.5078,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.732,-1.0082,0;-3.4641,-1.0106,0;2.6012,.5067,0;2.6038,-1.5046,0;.8679,1.5078,0;-.8653,-1.5069,0;-1.7335,-.0082,0;4.3408,-1.5036,0;-2.5974,-1.5094,0;6.5131,1.7582,0;6.5168,.2588,0;5.216,2.5104,0;5.2146,-.4948,0;3.9127,1.7587,0;.8677,-2.0035,0;-.4337,.2487,0;-3.7135,-1.444,0;-3.2147,-.5773,0;-3.8975,-.7612,0;.4349,1.7578,0;1.3009,1.7578,0;-.8646,-2.0069,0;4.3407,-2.0036,0;

Duplicates CHEMBL103363_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103363_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103363_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103363_t0.sdf

Formula	C₁₆H₁₄N₄O₃
MW	310.31
InChIKey	LAGLBTYJFXPVAY-VUEOKQGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.4171
PSA	110.36
MR	87.1881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.5402
PM7_Total_Energy_ev	-3784.34265
PM7_Electronic_Energy_ev	-26152.12125
PM7_Dipole_Debye	1.73131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	322.21
PM7_COSMO_Volue_cubic_ang	346.04
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.219
PM7_Global_Hardness_ev	3.6095
PM7_Global_Softness_ev	0.2770466823659787
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-0.902375
PM7_Electrophilicity_ev	3.349744597589694
OPENEYE_Name	methyl ~{N}-(8-amino-3-hydroxy-2-phenyl-quinoxalin-6-yl)carbamate
SMILES	c1ccc(cc1)c2c(nc3cc(cc(c3n2)N)NC(=O)OC)O
Canonical_SMILES	COC(=O)Nc1cc(N)c2c(c1)nc(c(n2)c1ccccc1)O
InChI	1/C16H14N4O3/c1-23-16(22)18-10-7-11(17)14-12(8-10)19-15(21)13(20-14)9-5-3-2-4-6-9/h2-8H,17H2,1H3,(H,18,22)(H,19,21)/f/h18,21H
InChI_3D	1S/C16H14N4O3/c1-23-16(22)18-10-7-11(17)14-12(8-10)19-15(21)13(20-14)9-5-3-2-4-6-9/h2-8H,17H2,1H3,(H,18,22)(H,19,21)
AuxInfo	1/1/N:16,1,2,3,4,5,7,6,8,11,12,9,13,10,14,15,19,20,18,17,22,21,23/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s6d7;s7d10;s8;s13;;;s10d13;s9d14;s12;s11s15;d15;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s19;s19;s20;s22;/rC:6.0802,1.5081,0;6.0833,.5081,0;5.2154,2.0104,0;5.213,.0052,0;4.3451,1.5076,0;.8679,-1.5035,0;;4.3394,.5024,0;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,.5078,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.732,-1.0082,0;-3.4641,-1.0106,0;2.6012,.5067,0;2.6038,-1.5046,0;.8679,1.5078,0;-.8653,-1.5069,0;-1.7335,-.0082,0;4.3408,-1.5036,0;-2.5974,-1.5094,0;6.5131,1.7582,0;6.5168,.2588,0;5.216,2.5104,0;5.2146,-.4948,0;3.9127,1.7587,0;.8677,-2.0035,0;-.4337,.2487,0;-3.7135,-1.444,0;-3.2147,-.5773,0;-3.8975,-.7612,0;.4349,1.7578,0;1.3009,1.7578,0;-.8646,-2.0069,0;4.3407,-2.0036,0;
Duplicates	CHEMBL103363_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103363_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103363_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103363_t0.sdf