CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105305 (5503)

Formula C₁₅H₁₃N₃O

MW 251.29

InChIKey PLGGARNJOSQVTM-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.455

PSA 47.04

MR 75.5737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.79759

PM7_Total_Energy_ev -2870.01246

PM7_Electronic_Energy_ev -18676.84319

PM7_Dipole_Debye 1.93096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.331

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 280.94

PM7_COSMO_Volue_cubic_ang 297.86

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 8.331

PM7_Energy_Gap_ev 6.927

PM7_Global_Hardness_ev 3.4635

PM7_Global_Softness_ev 0.28872527789808

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -0.865875

PM7_Electrophilicity_ev 3.420319943698571

OPENEYE_Name 6-methoxy-~{N}-phenyl-quinoxalin-2-amine

SMILES c1ccc(cc1)Nc2cnc3cc(ccc3n2)OC

Canonical_SMILES COc1ccc2c(c1)ncc(n2)Nc1ccccc1

InChI 1/C15H13N3O/c1-19-12-7-8-13-14(9-12)16-10-15(18-13)17-11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H13N3O/c1-19-12-7-8-13-14(9-12)16-10-15(18-13)17-11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)

AuxInfo 1/1/N:15,1,2,3,5,6,7,4,8,9,12,13,10,11,14,16,18,17,19/E:(3,4)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;s8s10;d5s6;s7d8;d9;;s9d11;d10s14;s12s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s18;/rC:4.3386,3.5128,0;3.4712,3.0151,0;5.2062,3.0156,0;.8679,.5078,0;3.4715,2.0099,0;5.2065,2.0104,0;;.8679,-1.5035,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;4.3391,1.5024,0;0,-1.0057,0;3.4735,.0022,0;-1.732,-1.0082,0;2.6038,-1.5046,0;2.6012,.5067,0;4.3394,.5024,0;-.8653,-1.5069,0;4.3384,4.0128,0;3.0385,3.2656,0;5.6388,3.2663,0;.8679,1.0078,0;3.0378,1.7611,0;5.6403,1.7618,0;-.4337,.2487,0;.8677,-2.0035,0;3.9078,-1.2536,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-2.1654,-.7588,0;4.7725,.2526,0;

Duplicates CHEMBL105305

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105305.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105305.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105305.sdf

Formula	C₁₅H₁₃N₃O
MW	251.29
InChIKey	PLGGARNJOSQVTM-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.455
PSA	47.04
MR	75.5737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.79759
PM7_Total_Energy_ev	-2870.01246
PM7_Electronic_Energy_ev	-18676.84319
PM7_Dipole_Debye	1.93096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.331
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	280.94
PM7_COSMO_Volue_cubic_ang	297.86
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	8.331
PM7_Energy_Gap_ev	6.927
PM7_Global_Hardness_ev	3.4635
PM7_Global_Softness_ev	0.28872527789808
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-0.865875
PM7_Electrophilicity_ev	3.420319943698571
OPENEYE_Name	6-methoxy-~{N}-phenyl-quinoxalin-2-amine
SMILES	c1ccc(cc1)Nc2cnc3cc(ccc3n2)OC
Canonical_SMILES	COc1ccc2c(c1)ncc(n2)Nc1ccccc1
InChI	1/C15H13N3O/c1-19-12-7-8-13-14(9-12)16-10-15(18-13)17-11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H13N3O/c1-19-12-7-8-13-14(9-12)16-10-15(18-13)17-11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
AuxInfo	1/1/N:15,1,2,3,5,6,7,4,8,9,12,13,10,11,14,16,18,17,19/E:(3,4)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;s8s10;d5s6;s7d8;d9;;s9d11;d10s14;s12s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s18;/rC:4.3386,3.5128,0;3.4712,3.0151,0;5.2062,3.0156,0;.8679,.5078,0;3.4715,2.0099,0;5.2065,2.0104,0;;.8679,-1.5035,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;4.3391,1.5024,0;0,-1.0057,0;3.4735,.0022,0;-1.732,-1.0082,0;2.6038,-1.5046,0;2.6012,.5067,0;4.3394,.5024,0;-.8653,-1.5069,0;4.3384,4.0128,0;3.0385,3.2656,0;5.6388,3.2663,0;.8679,1.0078,0;3.0378,1.7611,0;5.6403,1.7618,0;-.4337,.2487,0;.8677,-2.0035,0;3.9078,-1.2536,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-2.1654,-.7588,0;4.7725,.2526,0;
Duplicates	CHEMBL105305
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105305.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105305.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105305.sdf