CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196740 (2539562)

Formula C₂₅H₂₂N₂O₅

MW 430.46

InChIKey OFVXEZRNJZUJLF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 5.5663

PSA 82.82

MR 122.835

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.01884

PM7_Total_Energy_ev -5213.16596

PM7_Electronic_Energy_ev -43299.98249

PM7_Dipole_Debye 5.2947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 439.65

PM7_COSMO_Volue_cubic_ang 504.27

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 3.078609093250902

OPENEYE_Name (~{E})-1-[3-(1,3-benzoxazol-2-ylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

SMILES c1ccc2c(c1)nc(o2)Nc3cccc(c3)C(=O)C=Cc4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc(/C=C/C(=O)c2cccc(c2)Nc2nc3c(o2)cccc3)cc(c1OC)OC

InChI 1/C25H22N2O5/c1-29-22-13-16(14-23(30-2)24(22)31-3)11-12-20(28)17-7-6-8-18(15-17)26-25-27-19-9-4-5-10-21(19)32-25/h4-15H,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H22N2O5/c1-29-22-13-16(14-23(30-2)24(22)31-3)11-12-20(28)17-7-6-8-18(15-17)26-25-27-19-9-4-5-10-21(19)32-25/h4-15H,1-3H3,(H,26,27)/b12-11+

AuxInfo 1/1/N:23,24,25,1,2,3,4,6,5,7,20,21,9,10,8,12,11,14,13,22,15,16,17,18,19,27,26,28,30,31,32,29/E:(1,2)(13,14)(22,23)(29,30)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;;s4d8;d9s10;d5;d6s8;d7s13;s9;d10;d16s17;;s12;w20;s11s21;;;;s13d19;s14s19;d22;s15s19;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;/rC:;0,1.0058,0;4.7911,-2.1076,0;5.7912,-2.1046,0;.868,-.4978,0;4.2885,-1.2371,0;.868,1.5138,0;5.791,-.3695,0;10.2961,.4836,0;8.7947,1.3532,0;6.2936,-1.24,0;9.296,.4879,0;1.736,-.0012,0;4.7858,-.3636,0;1.736,1.0058,0;10.7999,1.3534,0;9.2985,2.223,0;10.3037,2.2275,0;3.2858,.5023,0;8.7948,-.3775,0;7.7948,-.3761,0;7.2936,-1.2414,0;12.2961,.4809,0;7.7972,3.0867,0;10.3061,3.9596,0;2.6938,-.3125,0;4.2858,.5024,0;7.7924,-2.1081,0;2.6938,1.3169,0;11.7999,1.349,0;8.7972,3.0882,0;10.8049,3.0928,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5418,-2.541,0;6.0412,-2.5376,0;.8677,-.9978,0;3.7885,-1.2386,0;.868,2.0138,0;6.0422,.0628,0;10.5448,.0498,0;8.2947,1.3531,0;9.0442,-.8108,0;7.5454,.0573,0;11.862,.2327,0;12.7302,.729,0;12.5442,.0468,0;7.798,2.5867,0;7.7964,3.5867,0;7.2972,3.0859,0;9.8727,3.7102,0;10.7394,4.209,0;10.0567,4.3929,0;4.5358,.9354,0;

Duplicates CHEMBL5196740

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196740.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196740.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196740.sdf

Formula	C₂₅H₂₂N₂O₅
MW	430.46
InChIKey	OFVXEZRNJZUJLF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	5.5663
PSA	82.82
MR	122.835
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.01884
PM7_Total_Energy_ev	-5213.16596
PM7_Electronic_Energy_ev	-43299.98249
PM7_Dipole_Debye	5.2947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	439.65
PM7_COSMO_Volue_cubic_ang	504.27
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	3.078609093250902
OPENEYE_Name	(~{E})-1-[3-(1,3-benzoxazol-2-ylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1ccc2c(c1)nc(o2)Nc3cccc(c3)C(=O)C=Cc4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)c2cccc(c2)Nc2nc3c(o2)cccc3)cc(c1OC)OC
InChI	1/C25H22N2O5/c1-29-22-13-16(14-23(30-2)24(22)31-3)11-12-20(28)17-7-6-8-18(15-17)26-25-27-19-9-4-5-10-21(19)32-25/h4-15H,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H22N2O5/c1-29-22-13-16(14-23(30-2)24(22)31-3)11-12-20(28)17-7-6-8-18(15-17)26-25-27-19-9-4-5-10-21(19)32-25/h4-15H,1-3H3,(H,26,27)/b12-11+
AuxInfo	1/1/N:23,24,25,1,2,3,4,6,5,7,20,21,9,10,8,12,11,14,13,22,15,16,17,18,19,27,26,28,30,31,32,29/E:(1,2)(13,14)(22,23)(29,30)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;;s4d8;d9s10;d5;d6s8;d7s13;s9;d10;d16s17;;s12;w20;s11s21;;;;s13d19;s14s19;d22;s15s19;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;/rC:;0,1.0058,0;4.7911,-2.1076,0;5.7912,-2.1046,0;.868,-.4978,0;4.2885,-1.2371,0;.868,1.5138,0;5.791,-.3695,0;10.2961,.4836,0;8.7947,1.3532,0;6.2936,-1.24,0;9.296,.4879,0;1.736,-.0012,0;4.7858,-.3636,0;1.736,1.0058,0;10.7999,1.3534,0;9.2985,2.223,0;10.3037,2.2275,0;3.2858,.5023,0;8.7948,-.3775,0;7.7948,-.3761,0;7.2936,-1.2414,0;12.2961,.4809,0;7.7972,3.0867,0;10.3061,3.9596,0;2.6938,-.3125,0;4.2858,.5024,0;7.7924,-2.1081,0;2.6938,1.3169,0;11.7999,1.349,0;8.7972,3.0882,0;10.8049,3.0928,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5418,-2.541,0;6.0412,-2.5376,0;.8677,-.9978,0;3.7885,-1.2386,0;.868,2.0138,0;6.0422,.0628,0;10.5448,.0498,0;8.2947,1.3531,0;9.0442,-.8108,0;7.5454,.0573,0;11.862,.2327,0;12.7302,.729,0;12.5442,.0468,0;7.798,2.5867,0;7.7964,3.5867,0;7.2972,3.0859,0;9.8727,3.7102,0;10.7394,4.209,0;10.0567,4.3929,0;4.5358,.9354,0;
Duplicates	CHEMBL5196740
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196740.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196740.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196740.sdf