CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104266 (4421)

Formula C₁₇H₂₃N₃O₃

MW 317.39

InChIKey ZIKJGFZRXYVGMK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.6814

PSA 76.5

MR 89.7175

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.61438

PM7_Total_Energy_ev -3842.08666

PM7_Electronic_Energy_ev -29280.90668

PM7_Dipole_Debye 2.623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 342.89

PM7_COSMO_Volue_cubic_ang 386.2

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 3.25466840161182

OPENEYE_Name (1~{S},2~{S},4~{R})-4-[(6,7-dimethoxyquinoxalin-2-yl)amino]-2-methyl-cyclohexanol

SMILES c1c2c(cc(c1OC)OC)nc(cn2)NC3CCC(C(C3)C)O

Canonical_SMILES COc1cc2nc(cnc2cc1OC)N[C@@H]1CC[C@@H]([C@H](C1)C)O

InChI 1/C17H23N3O3/c1-10-6-11(4-5-14(10)21)19-17-9-18-12-7-15(22-2)16(23-3)8-13(12)20-17/h7-11,14,21H,4-6H2,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H23N3O3/c1-10-6-11(4-5-14(10)21)19-17-9-18-12-7-15(22-2)16(23-3)8-13(12)20-17/h7-11,14,21H,4-6H2,1-3H3,(H,19,20)/t10-,11+,14-/m0/s1

AuxInfo 1/1/N:15,16,17,9,10,11,1,2,3,12,13,4,5,14,6,7,8,18,20,19,21,22,23/F:m/rA:46cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;;s11;s9s11;s10s12;s12;;;d3s4;s5d8;s8s13;s14;s6s16;s7s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;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;3.9948,-4.192,0;4.6401,-4.9627,0;5.3251,-3.0782,0;5.9704,-3.8489,0;4.3406,-3.2536,0;5.6312,-4.7951,0;7.4884,-4.7196,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;5.6258,-6.545,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.5625,-3.9406,0;3.6726,-4.5743,0;4.2063,-5.2114,0;4.8087,-5.4334,0;5.7581,-2.8282,0;5.1537,-2.6085,0;6.2914,-3.4656,0;3.8483,-3.1658,0;6.1236,-4.8814,0;7.7372,-4.2858,0;7.9221,-4.9683,0;7.2396,-5.1533,0;-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;4.7738,-1.2537,0;6.0581,-6.7964,0;

Duplicates CHEMBL104266;CHEMBL107390

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104266.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104266.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104266.sdf

Formula	C₁₇H₂₃N₃O₃
MW	317.39
InChIKey	ZIKJGFZRXYVGMK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.6814
PSA	76.5
MR	89.7175
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.61438
PM7_Total_Energy_ev	-3842.08666
PM7_Electronic_Energy_ev	-29280.90668
PM7_Dipole_Debye	2.623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	342.89
PM7_COSMO_Volue_cubic_ang	386.2
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	3.25466840161182
OPENEYE_Name	(1~{S},2~{S},4~{R})-4-[(6,7-dimethoxyquinoxalin-2-yl)amino]-2-methyl-cyclohexanol
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NC3CCC(C(C3)C)O
Canonical_SMILES	COc1cc2nc(cnc2cc1OC)N[C@@H]1CC[C@@H]([C@H](C1)C)O
InChI	1/C17H23N3O3/c1-10-6-11(4-5-14(10)21)19-17-9-18-12-7-15(22-2)16(23-3)8-13(12)20-17/h7-11,14,21H,4-6H2,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H23N3O3/c1-10-6-11(4-5-14(10)21)19-17-9-18-12-7-15(22-2)16(23-3)8-13(12)20-17/h7-11,14,21H,4-6H2,1-3H3,(H,19,20)/t10-,11+,14-/m0/s1
AuxInfo	1/1/N:15,16,17,9,10,11,1,2,3,12,13,4,5,14,6,7,8,18,20,19,21,22,23/F:m/rA:46cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;;s11;s9s11;s10s12;s12;;;d3s4;s5d8;s8s13;s14;s6s16;s7s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;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;3.9948,-4.192,0;4.6401,-4.9627,0;5.3251,-3.0782,0;5.9704,-3.8489,0;4.3406,-3.2536,0;5.6312,-4.7951,0;7.4884,-4.7196,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;5.6258,-6.545,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.5625,-3.9406,0;3.6726,-4.5743,0;4.2063,-5.2114,0;4.8087,-5.4334,0;5.7581,-2.8282,0;5.1537,-2.6085,0;6.2914,-3.4656,0;3.8483,-3.1658,0;6.1236,-4.8814,0;7.7372,-4.2858,0;7.9221,-4.9683,0;7.2396,-5.1533,0;-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;4.7738,-1.2537,0;6.0581,-6.7964,0;
Duplicates	CHEMBL104266;CHEMBL107390
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104266.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104266.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104266.sdf