CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104105 (4244)

Formula C₁₆H₁₄N₄O₂

MW 294.31

InChIKey FJXXZSACFJUPDR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.7115

PSA 90.13

MR 85.1651

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.68477

PM7_Total_Energy_ev -3488.98247

PM7_Electronic_Energy_ev -23767.67171

PM7_Dipole_Debye 1.09029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 315.3

PM7_COSMO_Volue_cubic_ang 337.84

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 7.171

PM7_Global_Hardness_ev 3.5855

PM7_Global_Softness_ev 0.2789011295495747

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -0.896375

PM7_Electrophilicity_ev 3.264688641751499

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

SMILES c1ccc(cc1)c2cnc3cc(cc(c3n2)N)NC(=O)OC

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

InChI 1/C16H14N4O2/c1-22-16(21)19-11-7-12(17)15-13(8-11)18-9-14(20-15)10-5-3-2-4-6-10/h2-9H,17H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C16H14N4O2/c1-22-16(21)19-11-7-12(17)15-13(8-11)18-9-14(20-15)10-5-3-2-4-6-10/h2-9H,17H2,1H3,(H,19,21)

AuxInfo 1/1/N:16,1,2,3,4,5,7,6,8,9,12,13,10,14,11,15,19,17,20,18,21,22/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6;s10;s6d7;s7d11;s8s9;;;d8s10;s11d14;s13;s12s15;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s19;s19;s20;/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;;3.4748,-1.0035,0;4.3394,.5024,0;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,.5078,0;3.4735,.0022,0;-1.732,-1.0082,0;-3.4641,-1.0106,0;2.6038,-1.5046,0;2.6012,.5067,0;.8679,1.5078,0;-.8653,-1.5069,0;-1.7335,-.0082,0;-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;3.9078,-1.2536,0;-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;

Duplicates CHEMBL104105

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104105.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104105.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104105.sdf

Formula	C₁₆H₁₄N₄O₂
MW	294.31
InChIKey	FJXXZSACFJUPDR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.7115
PSA	90.13
MR	85.1651
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.68477
PM7_Total_Energy_ev	-3488.98247
PM7_Electronic_Energy_ev	-23767.67171
PM7_Dipole_Debye	1.09029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	315.3
PM7_COSMO_Volue_cubic_ang	337.84
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	7.171
PM7_Global_Hardness_ev	3.5855
PM7_Global_Softness_ev	0.2789011295495747
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-0.896375
PM7_Electrophilicity_ev	3.264688641751499
OPENEYE_Name	methyl ~{N}-(8-amino-2-phenyl-quinoxalin-6-yl)carbamate
SMILES	c1ccc(cc1)c2cnc3cc(cc(c3n2)N)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1cc(N)c2c(c1)ncc(n2)c1ccccc1
InChI	1/C16H14N4O2/c1-22-16(21)19-11-7-12(17)15-13(8-11)18-9-14(20-15)10-5-3-2-4-6-10/h2-9H,17H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C16H14N4O2/c1-22-16(21)19-11-7-12(17)15-13(8-11)18-9-14(20-15)10-5-3-2-4-6-10/h2-9H,17H2,1H3,(H,19,21)
AuxInfo	1/1/N:16,1,2,3,4,5,7,6,8,9,12,13,10,14,11,15,19,17,20,18,21,22/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6;s10;s6d7;s7d11;s8s9;;;d8s10;s11d14;s13;s12s15;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s19;s19;s20;/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;;3.4748,-1.0035,0;4.3394,.5024,0;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,.5078,0;3.4735,.0022,0;-1.732,-1.0082,0;-3.4641,-1.0106,0;2.6038,-1.5046,0;2.6012,.5067,0;.8679,1.5078,0;-.8653,-1.5069,0;-1.7335,-.0082,0;-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;3.9078,-1.2536,0;-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;
Duplicates	CHEMBL104105
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104105.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104105.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104105.sdf