CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106878 (7301)

Formula C₁₇H₂₂N₄O₃

MW 330.39

InChIKey HBZSOHZCCIMNIO-VFSNKAIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.8763

PSA 99.36

MR 91.4631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.70208

PM7_Total_Energy_ev -4015.13207

PM7_Electronic_Energy_ev -30281.86643

PM7_Dipole_Debye 4.42247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 352.69

PM7_COSMO_Volue_cubic_ang 394.45

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 3.3271170640235734

OPENEYE_Name 4-[(6,7-dimethoxyquinoxalin-2-yl)amino]cyclohexanecarboxamide

SMILES c1c2c(cc(c1OC)OC)nc(cn2)NC3CCC(CC3)C(=O)N

Canonical_SMILES COc1cc2nc(N[C@@H]3CC[C@H](CC3)C(=O)N)cnc2cc1OC

InChI 1/C17H22N4O3/c1-23-14-7-12-13(8-15(14)24-2)21-16(9-19-12)20-11-5-3-10(4-6-11)17(18)22/h7-11H,3-6H2,1-2H3,(H2,18,22)(H,20,21)/f/h20H,18H2

InChI_3D 1S/C17H22N4O3/c1-23-14-7-12-13(8-15(14)24-2)21-16(9-19-12)20-11-5-3-10(4-6-11)17(18)22/h7-11H,3-6H2,1-2H3,(H2,18,22)(H,20,21)/t10-,11-

AuxInfo 1/1/N:16,17,10,11,12,13,1,2,3,14,15,4,5,6,7,8,9,20,18,21,19,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;;s10;s11;s9s10s11;s12s13;;;d3s4;s5d8;s9;s8s15;d9;s6s16;s7s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;s20;s21;/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;9.3537,-.1116,0;7.1934,-1.7486,0;7.4982,-.0406,0;6.2038,-1.572,0;6.5086,.136,0;7.8355,-.982,0;5.8564,-.6288,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;10.2182,-.6143,0;4.3408,-1.5036,0;9.3568,.8884,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.6263,-1.9987,0;7.0218,-2.2183,0;7.4997,.4594,0;7.9909,.0443,0;6.2037,-2.072,0;5.7116,-1.6597,0;6.0771,.3886,0;6.6815,.6052,0;8.1565,-1.3654,0;5.5366,-.2445,0;-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;10.2167,-1.1143,0;10.652,-.3656,0;4.3407,-2.0036,0;

Duplicates CHEMBL106878

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106878.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106878.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106878.sdf

Formula	C₁₇H₂₂N₄O₃
MW	330.39
InChIKey	HBZSOHZCCIMNIO-VFSNKAIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.8763
PSA	99.36
MR	91.4631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.70208
PM7_Total_Energy_ev	-4015.13207
PM7_Electronic_Energy_ev	-30281.86643
PM7_Dipole_Debye	4.42247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	352.69
PM7_COSMO_Volue_cubic_ang	394.45
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	3.3271170640235734
OPENEYE_Name	4-[(6,7-dimethoxyquinoxalin-2-yl)amino]cyclohexanecarboxamide
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NC3CCC(CC3)C(=O)N
Canonical_SMILES	COc1cc2nc(N[C@@H]3CC[C@H](CC3)C(=O)N)cnc2cc1OC
InChI	1/C17H22N4O3/c1-23-14-7-12-13(8-15(14)24-2)21-16(9-19-12)20-11-5-3-10(4-6-11)17(18)22/h7-11H,3-6H2,1-2H3,(H2,18,22)(H,20,21)/f/h20H,18H2
InChI_3D	1S/C17H22N4O3/c1-23-14-7-12-13(8-15(14)24-2)21-16(9-19-12)20-11-5-3-10(4-6-11)17(18)22/h7-11H,3-6H2,1-2H3,(H2,18,22)(H,20,21)/t10-,11-
AuxInfo	1/1/N:16,17,10,11,12,13,1,2,3,14,15,4,5,6,7,8,9,20,18,21,19,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;;s10;s11;s9s10s11;s12s13;;;d3s4;s5d8;s9;s8s15;d9;s6s16;s7s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;s20;s21;/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;9.3537,-.1116,0;7.1934,-1.7486,0;7.4982,-.0406,0;6.2038,-1.572,0;6.5086,.136,0;7.8355,-.982,0;5.8564,-.6288,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;10.2182,-.6143,0;4.3408,-1.5036,0;9.3568,.8884,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.6263,-1.9987,0;7.0218,-2.2183,0;7.4997,.4594,0;7.9909,.0443,0;6.2037,-2.072,0;5.7116,-1.6597,0;6.0771,.3886,0;6.6815,.6052,0;8.1565,-1.3654,0;5.5366,-.2445,0;-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;10.2167,-1.1143,0;10.652,-.3656,0;4.3407,-2.0036,0;
Duplicates	CHEMBL106878
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106878.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106878.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106878.sdf