CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194255 (2536852)

Formula C₂₄H₂₀N₂O₄

MW 400.43

InChIKey QAVKTQWWMXONJV-LNNLXFCONA-N

Entry_Date 2023-09-01

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 4.91

logP 5.5577

PSA 73.59

MR 116.343

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.4114

PM7_Total_Energy_ev -4768.4415

PM7_Electronic_Energy_ev -36104.50908

PM7_Dipole_Debye 1.93819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 430.8

PM7_COSMO_Volue_cubic_ang 469.78

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 2.982579028451554

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

SMILES c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4ccc(c(c4)OC)OC

Canonical_SMILES COc1cc(/C=C/C(=O)c2ccc(cc2)Nc2nc3c(o2)cccc3)ccc1OC

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

InChI_3D 1S/C24H20N2O4/c1-28-22-14-8-16(15-23(22)29-2)7-13-20(27)17-9-11-18(12-10-17)25-24-26-19-5-3-4-6-21(19)30-24/h3-15H,1-2H3,(H,25,26)/b13-7+

AuxInfo 1/1/N:23,24,1,2,6,9,20,5,3,4,7,8,21,10,11,13,12,15,14,22,16,17,18,19,26,25,27,29,30,28/E:(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;d6;s7d8;d9s14;s10;s11d17;;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;4.7906,6.575,0;.868,-.4978,0;4.2883,2.2418,0;5.7909,1.3744,0;.868,1.5138,0;4.2868,7.4389,0;6.2919,7.4449,0;5.7908,3.1095,0;5.7906,6.5736,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;4.7881,8.3101,0;5.7932,8.3176,0;3.2858,.5023,0;6.2907,5.7076,0;5.7907,4.8416,0;6.2908,3.9756,0;3.2842,9.1695,0;5.7906,10.0496,0;2.6938,-.3125,0;4.2858,.5024,0;7.2908,3.9756,0;2.6938,1.3169,0;4.2842,9.1739,0;6.2919,9.1844,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5414,3.5457,0;6.7934,2.2457,0;4.5413,6.1416,0;.8677,-.9978,0;3.7883,2.2433,0;6.0422,.9421,0;.868,2.0138,0;3.7868,7.4374,0;6.7919,7.4442,0;6.7907,5.7077,0;5.2907,4.8415,0;3.2865,8.6695,0;3.282,9.6695,0;2.7842,9.1672,0;5.3579,9.799,0;5.5399,10.4823,0;6.2232,10.3003,0;4.5358,.0694,0;

Duplicates CHEMBL5194255

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194255.sdf

Formula	C₂₄H₂₀N₂O₄
MW	400.43
InChIKey	QAVKTQWWMXONJV-LNNLXFCONA-N
Entry_Date	2023-09-01
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	4.91
logP	5.5577
PSA	73.59
MR	116.343
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.4114
PM7_Total_Energy_ev	-4768.4415
PM7_Electronic_Energy_ev	-36104.50908
PM7_Dipole_Debye	1.93819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	430.8
PM7_COSMO_Volue_cubic_ang	469.78
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	2.982579028451554
OPENEYE_Name	(~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILES	c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)c2ccc(cc2)Nc2nc3c(o2)cccc3)ccc1OC
InChI	1/C24H20N2O4/c1-28-22-14-8-16(15-23(22)29-2)7-13-20(27)17-9-11-18(12-10-17)25-24-26-19-5-3-4-6-21(19)30-24/h3-15H,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H20N2O4/c1-28-22-14-8-16(15-23(22)29-2)7-13-20(27)17-9-11-18(12-10-17)25-24-26-19-5-3-4-6-21(19)30-24/h3-15H,1-2H3,(H,25,26)/b13-7+
AuxInfo	1/1/N:23,24,1,2,6,9,20,5,3,4,7,8,21,10,11,13,12,15,14,22,16,17,18,19,26,25,27,29,30,28/E:(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;d6;s7d8;d9s14;s10;s11d17;;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;4.7906,6.575,0;.868,-.4978,0;4.2883,2.2418,0;5.7909,1.3744,0;.868,1.5138,0;4.2868,7.4389,0;6.2919,7.4449,0;5.7908,3.1095,0;5.7906,6.5736,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;4.7881,8.3101,0;5.7932,8.3176,0;3.2858,.5023,0;6.2907,5.7076,0;5.7907,4.8416,0;6.2908,3.9756,0;3.2842,9.1695,0;5.7906,10.0496,0;2.6938,-.3125,0;4.2858,.5024,0;7.2908,3.9756,0;2.6938,1.3169,0;4.2842,9.1739,0;6.2919,9.1844,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5414,3.5457,0;6.7934,2.2457,0;4.5413,6.1416,0;.8677,-.9978,0;3.7883,2.2433,0;6.0422,.9421,0;.868,2.0138,0;3.7868,7.4374,0;6.7919,7.4442,0;6.7907,5.7077,0;5.2907,4.8415,0;3.2865,8.6695,0;3.282,9.6695,0;2.7842,9.1672,0;5.3579,9.799,0;5.5399,10.4823,0;6.2232,10.3003,0;4.5358,.0694,0;
Duplicates	CHEMBL5194255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194255.sdf