CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199018 (2541965)

Formula C₂₄H₂₀N₂O₄

MW 400.43

InChIKey CLNAEYOAIVSATA-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 5.5577

PSA 73.59

MR 116.343

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.59709

PM7_Total_Energy_ev -4768.57302

PM7_Electronic_Energy_ev -36154.52629

PM7_Dipole_Debye 4.29066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 428.55

PM7_COSMO_Volue_cubic_ang 464.46

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 2.954040616966581

OPENEYE_Name (~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one

SMILES c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4ccc(cc4OC)OC

Canonical_SMILES COc1ccc(c(c1)OC)/C=C/C(=O)c1ccc(cc1)Nc1nc2c(o1)cccc2

InChI 1/C24H20N2O4/c1-28-19-13-9-17(23(15-19)29-2)10-14-21(27)16-7-11-18(12-8-16)25-24-26-20-5-3-4-6-22(20)30-24/h3-15H,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H20N2O4/c1-28-19-13-9-17(23(15-19)29-2)10-14-21(27)16-7-11-18(12-8-16)25-24-26-20-5-3-4-6-22(20)30-24/h3-15H,1-2H3,(H,25,26)/b14-10+

AuxInfo 1/1/N:23,24,1,2,6,9,3,4,5,20,7,8,10,21,11,12,13,15,17,14,22,16,18,19,26,25,27,29,30,28/E:(7,8)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5;d6;s7d8;d9s14;s10d11;s11d13;;s13;w20;s12s21;;;s14d19;s15s19;d22;s16s19;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s23;s24;s24;s24;s26;/rC:;0,1.0058,0;4.7908,3.1124,0;6.2934,2.245,0;4.4104,7.2201,0;.868,-.4978,0;4.2883,2.2418,0;5.7909,1.3744,0;.868,1.5138,0;3.9103,8.0861,0;5.4104,8.9581,0;5.7908,3.1095,0;5.4156,7.2231,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;4.4052,8.9551,0;5.9207,8.0921,0;3.2858,.5023,0;6.2907,5.7076,0;5.7907,4.8416,0;6.2908,3.9756,0;2.9013,9.8144,0;7.4233,7.2306,0;2.6938,-.3125,0;4.2858,.5024,0;7.2908,3.9756,0;2.6938,1.3169,0;3.9013,9.8189,0;6.9207,8.0952,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5414,3.5457,0;6.7934,2.2457,0;4.1611,6.7867,0;.8677,-.9978,0;3.7883,2.2433,0;6.0422,.9421,0;.868,2.0138,0;3.4103,8.0846,0;5.6578,9.3926,0;6.7907,5.7077,0;5.2907,4.8415,0;2.9036,9.3144,0;2.8991,10.3144,0;2.4014,9.8122,0;6.991,6.9793,0;7.8556,7.4819,0;7.6746,6.7984,0;4.5358,.0694,0;

Duplicates CHEMBL5199018

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199018.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199018.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199018.sdf

Formula	C₂₄H₂₀N₂O₄
MW	400.43
InChIKey	CLNAEYOAIVSATA-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	5.5577
PSA	73.59
MR	116.343
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.59709
PM7_Total_Energy_ev	-4768.57302
PM7_Electronic_Energy_ev	-36154.52629
PM7_Dipole_Debye	4.29066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	428.55
PM7_COSMO_Volue_cubic_ang	464.46
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	2.954040616966581
OPENEYE_Name	(~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
SMILES	c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4ccc(cc4OC)OC
Canonical_SMILES	COc1ccc(c(c1)OC)/C=C/C(=O)c1ccc(cc1)Nc1nc2c(o1)cccc2
InChI	1/C24H20N2O4/c1-28-19-13-9-17(23(15-19)29-2)10-14-21(27)16-7-11-18(12-8-16)25-24-26-20-5-3-4-6-22(20)30-24/h3-15H,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H20N2O4/c1-28-19-13-9-17(23(15-19)29-2)10-14-21(27)16-7-11-18(12-8-16)25-24-26-20-5-3-4-6-22(20)30-24/h3-15H,1-2H3,(H,25,26)/b14-10+
AuxInfo	1/1/N:23,24,1,2,6,9,3,4,5,20,7,8,10,21,11,12,13,15,17,14,22,16,18,19,26,25,27,29,30,28/E:(7,8)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5;d6;s7d8;d9s14;s10d11;s11d13;;s13;w20;s12s21;;;s14d19;s15s19;d22;s16s19;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s23;s24;s24;s24;s26;/rC:;0,1.0058,0;4.7908,3.1124,0;6.2934,2.245,0;4.4104,7.2201,0;.868,-.4978,0;4.2883,2.2418,0;5.7909,1.3744,0;.868,1.5138,0;3.9103,8.0861,0;5.4104,8.9581,0;5.7908,3.1095,0;5.4156,7.2231,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;4.4052,8.9551,0;5.9207,8.0921,0;3.2858,.5023,0;6.2907,5.7076,0;5.7907,4.8416,0;6.2908,3.9756,0;2.9013,9.8144,0;7.4233,7.2306,0;2.6938,-.3125,0;4.2858,.5024,0;7.2908,3.9756,0;2.6938,1.3169,0;3.9013,9.8189,0;6.9207,8.0952,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5414,3.5457,0;6.7934,2.2457,0;4.1611,6.7867,0;.8677,-.9978,0;3.7883,2.2433,0;6.0422,.9421,0;.868,2.0138,0;3.4103,8.0846,0;5.6578,9.3926,0;6.7907,5.7077,0;5.2907,4.8415,0;2.9036,9.3144,0;2.8991,10.3144,0;2.4014,9.8122,0;6.991,6.9793,0;7.8556,7.4819,0;7.6746,6.7984,0;4.5358,.0694,0;
Duplicates	CHEMBL5199018
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199018.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199018.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199018.sdf