CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101695 (1824)

Formula C₂₀H₂₃N₃O₃

MW 353.42

InChIKey RQTGVHKCYNMLHD-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.8491

PSA 92.18

MR 99.6315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.56625

PM7_Total_Energy_ev -4212.44954

PM7_Electronic_Energy_ev -33687.68345

PM7_Dipole_Debye 3.76543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 365.89

PM7_COSMO_Volue_cubic_ang 428.19

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -5.1565

PM7_Electronigativity_ev 5.1565

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 3.3551409779179813

OPENEYE_Name 3-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxaline-2-carbonyl)amino]benzoic acid

SMILES c1cc(cc(c1)NC(=O)c2cnc3c(n2)C(CCC3(C)C)(C)C)C(=O)O

Canonical_SMILES O=C(c1cnc2c(n1)C(C)(C)CCC2(C)C)Nc1cccc(c1)C(=O)O

InChI 1/C20H23N3O3/c1-19(2)8-9-20(3,4)16-15(19)21-11-14(23-16)17(24)22-13-7-5-6-12(10-13)18(25)26/h5-7,10-11H,8-9H2,1-4H3,(H,22,24)(H,25,26)/f/h22,25H

InChI_3D 1S/C20H23N3O3/c1-19(2)8-9-20(3,4)16-15(19)21-11-14(23-16)17(24)22-13-7-5-6-12(10-13)18(25)26/h5-7,10-11H,8-9H2,1-4H3,(H,22,24)(H,25,26)

AuxInfo 1/1/N:17,18,19,20,1,2,3,13,14,4,5,6,7,8,9,10,12,11,15,16,21,23,22,25,24,26/E:(1,2)(3,4)(25,26)/F:17,18,19,20,1,2,3,13,14,4,5,6,7,8,9,10,12,11,15,16,21,23,22,25,26,24/E:(1,2)(3,4)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s9;s6;s8;;s13;s9s13;s10s14;s15;s15;s16;s16;s5d9;s8d10;s7s12;d11;d12;s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s26;/rC:6.9491,-3.0116,0;7.8138,-2.5092,0;6.0786,-2.5089,0;6.9463,-1.0065,0;3.4735,.0022,0;7.8168,-1.5092,0;6.0728,-1.5038,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;8.6836,-1.0105,0;4.3408,-1.5036,0;;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;2.6012,.5067,0;2.6038,-1.5046,0;5.2069,-1.0037,0;9.5488,-1.5119,0;4.3407,-2.5036,0;8.6852,-.0105,0;6.9498,-3.5116,0;8.2467,-2.7593,0;5.6463,-2.7602,0;6.9478,-.5065,0;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;5.2069,-.5037,0;9.1186,.2388,0;

Duplicates CHEMBL101695

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101695.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101695.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101695.sdf

Formula	C₂₀H₂₃N₃O₃
MW	353.42
InChIKey	RQTGVHKCYNMLHD-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.8491
PSA	92.18
MR	99.6315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.56625
PM7_Total_Energy_ev	-4212.44954
PM7_Electronic_Energy_ev	-33687.68345
PM7_Dipole_Debye	3.76543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	365.89
PM7_COSMO_Volue_cubic_ang	428.19
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-5.1565
PM7_Electronigativity_ev	5.1565
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	3.3551409779179813
OPENEYE_Name	3-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxaline-2-carbonyl)amino]benzoic acid
SMILES	c1cc(cc(c1)NC(=O)c2cnc3c(n2)C(CCC3(C)C)(C)C)C(=O)O
Canonical_SMILES	O=C(c1cnc2c(n1)C(C)(C)CCC2(C)C)Nc1cccc(c1)C(=O)O
InChI	1/C20H23N3O3/c1-19(2)8-9-20(3,4)16-15(19)21-11-14(23-16)17(24)22-13-7-5-6-12(10-13)18(25)26/h5-7,10-11H,8-9H2,1-4H3,(H,22,24)(H,25,26)/f/h22,25H
InChI_3D	1S/C20H23N3O3/c1-19(2)8-9-20(3,4)16-15(19)21-11-14(23-16)17(24)22-13-7-5-6-12(10-13)18(25)26/h5-7,10-11H,8-9H2,1-4H3,(H,22,24)(H,25,26)
AuxInfo	1/1/N:17,18,19,20,1,2,3,13,14,4,5,6,7,8,9,10,12,11,15,16,21,23,22,25,24,26/E:(1,2)(3,4)(25,26)/F:17,18,19,20,1,2,3,13,14,4,5,6,7,8,9,10,12,11,15,16,21,23,22,25,26,24/E:(1,2)(3,4)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s9;s6;s8;;s13;s9s13;s10s14;s15;s15;s16;s16;s5d9;s8d10;s7s12;d11;d12;s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s26;/rC:6.9491,-3.0116,0;7.8138,-2.5092,0;6.0786,-2.5089,0;6.9463,-1.0065,0;3.4735,.0022,0;7.8168,-1.5092,0;6.0728,-1.5038,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;8.6836,-1.0105,0;4.3408,-1.5036,0;;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;2.6012,.5067,0;2.6038,-1.5046,0;5.2069,-1.0037,0;9.5488,-1.5119,0;4.3407,-2.5036,0;8.6852,-.0105,0;6.9498,-3.5116,0;8.2467,-2.7593,0;5.6463,-2.7602,0;6.9478,-.5065,0;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;5.2069,-.5037,0;9.1186,.2388,0;
Duplicates	CHEMBL101695
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101695.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101695.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101695.sdf