CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107857 (8409)

Formula C₁₇H₂₁N₃O₄

MW 331.37

InChIKey JDHYKJFPZBYRDS-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.7753

PSA 93.57

MR 90.3275

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.54589

PM7_Total_Energy_ev -4110.59059

PM7_Electronic_Energy_ev -30711.37167

PM7_Dipole_Debye 1.94887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 343.08

PM7_COSMO_Volue_cubic_ang 388.01

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 3.2986688189400053

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

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

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

InChI 1/C17H21N3O4/c1-23-14-7-12-13(8-15(14)24-2)20-16(9-18-12)19-11-5-3-10(4-6-11)17(21)22/h7-11H,3-6H2,1-2H3,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C17H21N3O4/c1-23-14-7-12-13(8-15(14)24-2)20-16(9-18-12)19-11-5-3-10(4-6-11)17(21)22/h7-11H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t10-,11-

AuxInfo 1/1/N:16,17,10,11,12,13,1,2,3,14,15,4,5,6,7,8,9,18,20,19,21,22,23,24/E:(3,4)(5,6)(21,22)/F:16,17,10,11,12,13,1,2,3,14,15,4,5,6,7,8,9,18,20,19,22,21,23,24/E:(3,4)(5,6)/rA:45nCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;;s10;s11;s9s10s11;s12s13;;;d3s4;s5d8;s8s15;d9;s9;s6s16;s7s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;s22;/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;4.3408,-1.5036,0;10.2182,-.6143,0;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;4.3407,-2.0036,0;9.7906,1.137,0;

Duplicates CHEMBL107857

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107857.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107857.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107857.sdf

Formula	C₁₇H₂₁N₃O₄
MW	331.37
InChIKey	JDHYKJFPZBYRDS-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.7753
PSA	93.57
MR	90.3275
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.54589
PM7_Total_Energy_ev	-4110.59059
PM7_Electronic_Energy_ev	-30711.37167
PM7_Dipole_Debye	1.94887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	343.08
PM7_COSMO_Volue_cubic_ang	388.01
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	3.2986688189400053
OPENEYE_Name	4-[(6,7-dimethoxyquinoxalin-2-yl)amino]cyclohexanecarboxylic acid
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NC3CCC(CC3)C(=O)O
Canonical_SMILES	COc1cc2nc(N[C@@H]3CC[C@H](CC3)C(=O)O)cnc2cc1OC
InChI	1/C17H21N3O4/c1-23-14-7-12-13(8-15(14)24-2)20-16(9-18-12)19-11-5-3-10(4-6-11)17(21)22/h7-11H,3-6H2,1-2H3,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C17H21N3O4/c1-23-14-7-12-13(8-15(14)24-2)20-16(9-18-12)19-11-5-3-10(4-6-11)17(21)22/h7-11H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t10-,11-
AuxInfo	1/1/N:16,17,10,11,12,13,1,2,3,14,15,4,5,6,7,8,9,18,20,19,21,22,23,24/E:(3,4)(5,6)(21,22)/F:16,17,10,11,12,13,1,2,3,14,15,4,5,6,7,8,9,18,20,19,22,21,23,24/E:(3,4)(5,6)/rA:45nCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;;s10;s11;s9s10s11;s12s13;;;d3s4;s5d8;s8s15;d9;s9;s6s16;s7s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;s22;/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;4.3408,-1.5036,0;10.2182,-.6143,0;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;4.3407,-2.0036,0;9.7906,1.137,0;
Duplicates	CHEMBL107857
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107857.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107857.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107857.sdf