CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104606 (4786)

Formula C₁₇H₁₇N₃O₂

MW 295.34

InChIKey GOLOHTZRUPSGJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.4149

PSA 47.48

MR 86.967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.31188

PM7_Total_Energy_ev -3464.39149

PM7_Electronic_Energy_ev -24884.70225

PM7_Dipole_Debye 1.41874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 319.68

PM7_COSMO_Volue_cubic_ang 351.44

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 7.206

PM7_Global_Hardness_ev 3.603

PM7_Global_Softness_ev 0.2775464890369137

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -0.90075

PM7_Electrophilicity_ev 3.1933401332223146

OPENEYE_Name 6,7-dimethoxy-~{N}-methyl-~{N}-phenyl-quinoxalin-2-amine

SMILES c1ccc(cc1)N(c2cnc3cc(c(cc3n2)OC)OC)C

Canonical_SMILES COc1cc2nc(cnc2cc1OC)N(c1ccccc1)C

InChI 1/C17H17N3O2/c1-20(12-7-5-4-6-8-12)17-11-18-13-9-15(21-2)16(22-3)10-14(13)19-17/h4-11H,1-3H3

InChI_3D 1S/C17H17N3O2/c1-20(12-7-5-4-6-8-12)17-11-18-13-9-15(21-2)16(22-3)10-14(13)19-17/h4-11H,1-3H3

AuxInfo 1/0/N:15,16,17,1,2,3,4,5,6,7,8,11,9,10,12,13,14,18,19,20,21,22/E:(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7s9;d4s5;s6;s7d12;s8;;;;d8s9;s10d14;s11s14s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:4.3404,-4.514,0;3.473,-4.0164,0;5.208,-4.0166,0;3.4731,-3.0112,0;5.2081,-3.0114,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;4.3407,-2.5036,0;;0,-1.0057,0;3.4748,-1.0035,0;5.2069,-1.0037,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.8675,.4975,0;-.8653,-1.5069,0;4.3404,-5.014,0;3.0403,-4.267,0;5.6406,-4.2673,0;3.0394,-2.7624,0;5.6419,-2.7627,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;4.9569,-.5707,0;5.4568,-1.4367,0;5.6399,-.7538,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;

Duplicates CHEMBL104606

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104606.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104606.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104606.sdf

Formula	C₁₇H₁₇N₃O₂
MW	295.34
InChIKey	GOLOHTZRUPSGJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.4149
PSA	47.48
MR	86.967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.31188
PM7_Total_Energy_ev	-3464.39149
PM7_Electronic_Energy_ev	-24884.70225
PM7_Dipole_Debye	1.41874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	319.68
PM7_COSMO_Volue_cubic_ang	351.44
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	7.206
PM7_Global_Hardness_ev	3.603
PM7_Global_Softness_ev	0.2775464890369137
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-0.90075
PM7_Electrophilicity_ev	3.1933401332223146
OPENEYE_Name	6,7-dimethoxy-~{N}-methyl-~{N}-phenyl-quinoxalin-2-amine
SMILES	c1ccc(cc1)N(c2cnc3cc(c(cc3n2)OC)OC)C
Canonical_SMILES	COc1cc2nc(cnc2cc1OC)N(c1ccccc1)C
InChI	1/C17H17N3O2/c1-20(12-7-5-4-6-8-12)17-11-18-13-9-15(21-2)16(22-3)10-14(13)19-17/h4-11H,1-3H3
InChI_3D	1S/C17H17N3O2/c1-20(12-7-5-4-6-8-12)17-11-18-13-9-15(21-2)16(22-3)10-14(13)19-17/h4-11H,1-3H3
AuxInfo	1/0/N:15,16,17,1,2,3,4,5,6,7,8,11,9,10,12,13,14,18,19,20,21,22/E:(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7s9;d4s5;s6;s7d12;s8;;;;d8s9;s10d14;s11s14s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:4.3404,-4.514,0;3.473,-4.0164,0;5.208,-4.0166,0;3.4731,-3.0112,0;5.2081,-3.0114,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;4.3407,-2.5036,0;;0,-1.0057,0;3.4748,-1.0035,0;5.2069,-1.0037,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.8675,.4975,0;-.8653,-1.5069,0;4.3404,-5.014,0;3.0403,-4.267,0;5.6406,-4.2673,0;3.0394,-2.7624,0;5.6419,-2.7627,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;4.9569,-.5707,0;5.4568,-1.4367,0;5.6399,-.7538,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;
Duplicates	CHEMBL104606
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104606.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104606.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104606.sdf