CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105230 (5421)

Formula C₂₁H₂₅N₃O₃

MW 367.45

InChIKey KSUCFTIYOKDPRZ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.8004

PSA 83.39

MR 104.533

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.42331

PM7_Total_Energy_ev -4361.86514

PM7_Electronic_Energy_ev -36044.74285

PM7_Dipole_Debye 6.67278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -1.165

PM7_COSMO_Area_square_ang 379.58

PM7_COSMO_Volue_cubic_ang 453.71

PM7_Electron_Affinity_ev 1.165

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 3.2935581841432224

OPENEYE_Name 4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydroquinoxaline-2-carbonyl)amino]benzoic acid

SMILES c1cc(ccc1C(=O)O)N(C(=O)c2cnc3c(n2)C(CCC3(C)C)(C)C)C

Canonical_SMILES O=C(N(c1ccc(cc1)C(=O)O)C)c1cnc2c(n1)C(C)(C)CCC2(C)C

InChI 1/C21H25N3O3/c1-20(2)10-11-21(3,4)17-16(20)22-12-15(23-17)18(25)24(5)14-8-6-13(7-9-14)19(26)27/h6-9,12H,10-11H2,1-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C21H25N3O3/c1-20(2)10-11-21(3,4)17-16(20)22-12-15(23-17)18(25)24(5)14-8-6-13(7-9-14)19(26)27/h6-9,12H,10-11H2,1-5H3,(H,26,27)

AuxInfo 1/1/N:17,18,19,20,21,1,2,3,4,13,14,5,6,7,8,9,10,12,11,15,16,22,23,24,26,25,27/E:(1,2)(3,4)(6,7)(8,9)(26,27)/F:17,18,19,20,21,1,2,3,4,13,14,5,6,7,8,9,10,12,11,15,16,22,23,24,26,27,25/E:(1,2)(3,4)(6,7)(8,9)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;s6;s8;;s13;s9s13;s10s14;s15;s15;s16;s16;;s5d9;s8d10;s7s12s21;d11;d12;s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:8.4663,-1.8843,0;7.5986,-3.3867,0;7.5958,-1.3816,0;6.7281,-2.884,0;3.4735,.0022,0;8.4632,-2.8843,0;6.7223,-1.8789,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;9.3292,-3.3844,0;4.9902,-1.8787,0;;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;-.2596,1.8462,0;1.5122,1.2726,0;1.9909,-2.8456,0;-.256,-2.8449,0;5.8564,-.3788,0;2.6012,.5067,0;2.6038,-1.5046,0;5.8563,-1.3788,0;10.1953,-2.8845,0;4.9901,-2.8787,0;9.3291,-4.3844,0;8.8997,-1.6349,0;7.5992,-3.8867,0;7.5973,-.8816,0;6.2958,-3.1352,0;3.9064,.2523,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.642,1.5241,0;.1228,2.1683,0;-.5817,2.2286,0;1.1298,1.5947,0;1.8343,1.655,0;1.8946,.9505,0;2.3744,-2.5248,0;1.6075,-3.1665,0;2.3118,-3.2291,0;.1273,-3.166,0;-.5771,-3.2282,0;-.6393,-2.5238,0;6.3564,-.3788,0;5.3564,-.3787,0;5.8565,.1212,0;9.7621,-4.6344,0;

Duplicates CHEMBL105230

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105230.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105230.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105230.sdf

Formula	C₂₁H₂₅N₃O₃
MW	367.45
InChIKey	KSUCFTIYOKDPRZ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.8004
PSA	83.39
MR	104.533
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.42331
PM7_Total_Energy_ev	-4361.86514
PM7_Electronic_Energy_ev	-36044.74285
PM7_Dipole_Debye	6.67278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-1.165
PM7_COSMO_Area_square_ang	379.58
PM7_COSMO_Volue_cubic_ang	453.71
PM7_Electron_Affinity_ev	1.165
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	3.2935581841432224
OPENEYE_Name	4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydroquinoxaline-2-carbonyl)amino]benzoic acid
SMILES	c1cc(ccc1C(=O)O)N(C(=O)c2cnc3c(n2)C(CCC3(C)C)(C)C)C
Canonical_SMILES	O=C(N(c1ccc(cc1)C(=O)O)C)c1cnc2c(n1)C(C)(C)CCC2(C)C
InChI	1/C21H25N3O3/c1-20(2)10-11-21(3,4)17-16(20)22-12-15(23-17)18(25)24(5)14-8-6-13(7-9-14)19(26)27/h6-9,12H,10-11H2,1-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C21H25N3O3/c1-20(2)10-11-21(3,4)17-16(20)22-12-15(23-17)18(25)24(5)14-8-6-13(7-9-14)19(26)27/h6-9,12H,10-11H2,1-5H3,(H,26,27)
AuxInfo	1/1/N:17,18,19,20,21,1,2,3,4,13,14,5,6,7,8,9,10,12,11,15,16,22,23,24,26,25,27/E:(1,2)(3,4)(6,7)(8,9)(26,27)/F:17,18,19,20,21,1,2,3,4,13,14,5,6,7,8,9,10,12,11,15,16,22,23,24,26,27,25/E:(1,2)(3,4)(6,7)(8,9)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;s6;s8;;s13;s9s13;s10s14;s15;s15;s16;s16;;s5d9;s8d10;s7s12s21;d11;d12;s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:8.4663,-1.8843,0;7.5986,-3.3867,0;7.5958,-1.3816,0;6.7281,-2.884,0;3.4735,.0022,0;8.4632,-2.8843,0;6.7223,-1.8789,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;9.3292,-3.3844,0;4.9902,-1.8787,0;;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;-.2596,1.8462,0;1.5122,1.2726,0;1.9909,-2.8456,0;-.256,-2.8449,0;5.8564,-.3788,0;2.6012,.5067,0;2.6038,-1.5046,0;5.8563,-1.3788,0;10.1953,-2.8845,0;4.9901,-2.8787,0;9.3291,-4.3844,0;8.8997,-1.6349,0;7.5992,-3.8867,0;7.5973,-.8816,0;6.2958,-3.1352,0;3.9064,.2523,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.642,1.5241,0;.1228,2.1683,0;-.5817,2.2286,0;1.1298,1.5947,0;1.8343,1.655,0;1.8946,.9505,0;2.3744,-2.5248,0;1.6075,-3.1665,0;2.3118,-3.2291,0;.1273,-3.166,0;-.5771,-3.2282,0;-.6393,-2.5238,0;6.3564,-.3788,0;5.3564,-.3787,0;5.8565,.1212,0;9.7621,-4.6344,0;
Duplicates	CHEMBL105230
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105230.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105230.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105230.sdf