CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190139 (2532314)

Formula C₂₂H₂₄N₂O₃

MW 364.44

InChIKey VREJVRXHHSMIIH-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 5.598

PSA 75.36

MR 107.92

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.74973

PM7_Total_Energy_ev -4283.80284

PM7_Electronic_Energy_ev -35788.12711

PM7_Dipole_Debye 2.40183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 383.01

PM7_COSMO_Volue_cubic_ang 456.59

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 2.5406367231286584

OPENEYE_Name 2-[4-(3,5-dimethylisoxazol-4-yl)-2,6-diethyl-anilino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)Nc2c(cc(cc2CC)c3c(noc3C)C)CC

Canonical_SMILES CCc1cc(cc(c1Nc1ccccc1C(=O)O)CC)c1c(C)noc1C

InChI 1/C22H24N2O3/c1-5-15-11-17(20-13(3)24-27-14(20)4)12-16(6-2)21(15)23-19-10-8-7-9-18(19)22(25)26/h7-12,23H,5-6H2,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H24N2O3/c1-5-15-11-17(20-13(3)24-27-14(20)4)12-16(6-2)21(15)23-19-10-8-7-9-18(19)22(25)26/h7-12,23H,5-6H2,1-4H3,(H,25,26)

AuxInfo 1/1/N:19,20,17,18,21,22,1,2,3,4,5,6,14,15,10,11,7,9,12,8,13,16,24,23,25,27,26/E:(1,2)(5,6)(11,12)(15,16)(25,26)/F:19,20,17,18,21,22,1,2,3,4,5,6,14,15,10,11,7,9,12,8,13,16,24,23,27,25,26/E:(1,2)(5,6)(11,12)(15,16)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;s7;d3;s5;d6;d4s9;d10s11;s8;d8;s9;s14;s15;;;s10s19;s11s20;d14;s12s13;d16;s15s23;s16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s27;/rC:-1.2782,-7.2849,0;-.687,-6.4783,0;-2.2729,-7.1819,0;-1.0946,-5.5595,0;-1.5829,-.6995,0;-.1806,-1.7212,0;-.5888,-.8082,0;;-2.6805,-6.2631,0;-2.1749,-1.512,0;-.7726,-2.5336,0;-2.0935,-5.4472,0;-1.7727,-2.4331,0;1.0015,0,0;-.3065,.9518,0;-3.6752,-6.1602,0;1.5883,-.8097,0;-1.2577,1.2604,0;-4.163,-1.2944,0;.5486,-3.0383,0;-3.1689,-1.4032,0;-.3643,-3.4465,0;1.3133,.9518,0;-2.8031,-3.8476,0;-4.2617,-6.9702,0;.5008,1.5426,0;-4.0834,-5.2473,0;-1.0754,-7.7419,0;-.1898,-6.532,0;-2.5667,-7.5865,0;-.799,-5.1562,0;-1.7851,-.2422,0;.3166,-1.7734,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-4.2174,-1.7915,0;-4.1086,-.7974,0;-4.66,-1.2401,0;.3444,-2.5818,0;.7527,-3.4947,0;1.005,-2.8341,0;-3.1145,-.9062,0;-3.2233,-1.9002,0;-.1602,-3.9029,0;-.8208,-3.6506,0;-3.3003,-3.7947,0;-4.5808,-5.1959,0;

Duplicates CHEMBL5190139

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190139.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190139.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190139.sdf

Formula	C₂₂H₂₄N₂O₃
MW	364.44
InChIKey	VREJVRXHHSMIIH-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	5.598
PSA	75.36
MR	107.92
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.74973
PM7_Total_Energy_ev	-4283.80284
PM7_Electronic_Energy_ev	-35788.12711
PM7_Dipole_Debye	2.40183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	383.01
PM7_COSMO_Volue_cubic_ang	456.59
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	2.5406367231286584
OPENEYE_Name	2-[4-(3,5-dimethylisoxazol-4-yl)-2,6-diethyl-anilino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Nc2c(cc(cc2CC)c3c(noc3C)C)CC
Canonical_SMILES	CCc1cc(cc(c1Nc1ccccc1C(=O)O)CC)c1c(C)noc1C
InChI	1/C22H24N2O3/c1-5-15-11-17(20-13(3)24-27-14(20)4)12-16(6-2)21(15)23-19-10-8-7-9-18(19)22(25)26/h7-12,23H,5-6H2,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H24N2O3/c1-5-15-11-17(20-13(3)24-27-14(20)4)12-16(6-2)21(15)23-19-10-8-7-9-18(19)22(25)26/h7-12,23H,5-6H2,1-4H3,(H,25,26)
AuxInfo	1/1/N:19,20,17,18,21,22,1,2,3,4,5,6,14,15,10,11,7,9,12,8,13,16,24,23,25,27,26/E:(1,2)(5,6)(11,12)(15,16)(25,26)/F:19,20,17,18,21,22,1,2,3,4,5,6,14,15,10,11,7,9,12,8,13,16,24,23,27,25,26/E:(1,2)(5,6)(11,12)(15,16)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;s7;d3;s5;d6;d4s9;d10s11;s8;d8;s9;s14;s15;;;s10s19;s11s20;d14;s12s13;d16;s15s23;s16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s27;/rC:-1.2782,-7.2849,0;-.687,-6.4783,0;-2.2729,-7.1819,0;-1.0946,-5.5595,0;-1.5829,-.6995,0;-.1806,-1.7212,0;-.5888,-.8082,0;;-2.6805,-6.2631,0;-2.1749,-1.512,0;-.7726,-2.5336,0;-2.0935,-5.4472,0;-1.7727,-2.4331,0;1.0015,0,0;-.3065,.9518,0;-3.6752,-6.1602,0;1.5883,-.8097,0;-1.2577,1.2604,0;-4.163,-1.2944,0;.5486,-3.0383,0;-3.1689,-1.4032,0;-.3643,-3.4465,0;1.3133,.9518,0;-2.8031,-3.8476,0;-4.2617,-6.9702,0;.5008,1.5426,0;-4.0834,-5.2473,0;-1.0754,-7.7419,0;-.1898,-6.532,0;-2.5667,-7.5865,0;-.799,-5.1562,0;-1.7851,-.2422,0;.3166,-1.7734,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-4.2174,-1.7915,0;-4.1086,-.7974,0;-4.66,-1.2401,0;.3444,-2.5818,0;.7527,-3.4947,0;1.005,-2.8341,0;-3.1145,-.9062,0;-3.2233,-1.9002,0;-.1602,-3.9029,0;-.8208,-3.6506,0;-3.3003,-3.7947,0;-4.5808,-5.1959,0;
Duplicates	CHEMBL5190139
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190139.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190139.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190139.sdf