CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104616 (4796)

Formula C₁₅H₁₉N₃O₂

MW 273.33

InChIKey FBCVQPSZSMHQGK-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.0745

PSA 56.27

MR 78.9417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.35579

PM7_Total_Energy_ev -3246.7509

PM7_Electronic_Energy_ev -23081.43713

PM7_Dipole_Debye 1.64057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 301.86

PM7_COSMO_Volue_cubic_ang 329.59

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 3.17903859508547

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

SMILES c1c2c(cc(c1OC)OC)nc(cn2)NC3CCCC3

Canonical_SMILES COc1cc2nc(cnc2cc1OC)NC1CCCC1

InChI 1/C15H19N3O2/c1-19-13-7-11-12(8-14(13)20-2)18-15(9-16-11)17-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H19N3O2/c1-19-13-7-11-12(8-14(13)20-2)18-15(9-16-11)17-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:14,15,9,10,11,12,1,2,3,13,4,5,6,7,8,16,18,17,19,20/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;s10;s11s12;;;d3s4;s5d8;s8s13;s6s14;s7s15;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s18;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4748,-1.0035,0;7.2571,-1.438,0;7.4671,-.4587,0;6.2612,-1.5432,0;6.5971,.0434,0;5.8564,-.6288,0;-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;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.7543,-1.4908,0;7.2569,-1.938,0;7.6707,-.002,0;7.9424,-.6137,0;6.365,-2.0323,0;5.7855,-1.6971,0;6.2246,.377,0;6.8904,.4484,0;5.5617,-.2248,0;-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;4.3407,-2.0036,0;

Duplicates CHEMBL104616

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104616.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104616.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104616.sdf

Formula	C₁₅H₁₉N₃O₂
MW	273.33
InChIKey	FBCVQPSZSMHQGK-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.0745
PSA	56.27
MR	78.9417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.35579
PM7_Total_Energy_ev	-3246.7509
PM7_Electronic_Energy_ev	-23081.43713
PM7_Dipole_Debye	1.64057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	301.86
PM7_COSMO_Volue_cubic_ang	329.59
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	3.17903859508547
OPENEYE_Name	~{N}-cyclopentyl-6,7-dimethoxy-quinoxalin-2-amine
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NC3CCCC3
Canonical_SMILES	COc1cc2nc(cnc2cc1OC)NC1CCCC1
InChI	1/C15H19N3O2/c1-19-13-7-11-12(8-14(13)20-2)18-15(9-16-11)17-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H19N3O2/c1-19-13-7-11-12(8-14(13)20-2)18-15(9-16-11)17-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:14,15,9,10,11,12,1,2,3,13,4,5,6,7,8,16,18,17,19,20/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;s10;s11s12;;;d3s4;s5d8;s8s13;s6s14;s7s15;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s18;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4748,-1.0035,0;7.2571,-1.438,0;7.4671,-.4587,0;6.2612,-1.5432,0;6.5971,.0434,0;5.8564,-.6288,0;-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;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.7543,-1.4908,0;7.2569,-1.938,0;7.6707,-.002,0;7.9424,-.6137,0;6.365,-2.0323,0;5.7855,-1.6971,0;6.2246,.377,0;6.8904,.4484,0;5.5617,-.2248,0;-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;4.3407,-2.0036,0;
Duplicates	CHEMBL104616
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104616.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104616.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104616.sdf