CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190340 (2532546)

Formula C₂₅H₂₂N₂O₅

MW 430.46

InChIKey VKXNWTUEFLZTMD-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 -49.50026

PM7_Total_Energy_ev -5213.11781

PM7_Electronic_Energy_ev -41100.55967

PM7_Dipole_Debye 3.38252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 453.06

PM7_COSMO_Volue_cubic_ang 498.15

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 2.9627267202572347

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

SMILES c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4ccc(c(c4OC)OC)OC

Canonical_SMILES COc1c(OC)ccc(c1OC)/C=C/C(=O)c1ccc(cc1)Nc1nc2c(o1)cccc2

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

InChI_3D 1S/C25H22N2O5/c1-29-22-15-11-17(23(30-2)24(22)31-3)10-14-20(28)16-8-12-18(13-9-16)26-25-27-19-6-4-5-7-21(19)32-25/h4-15H,1-3H3,(H,26,27)/b14-10+

AuxInfo 1/1/N:23,24,25,1,2,6,9,3,4,20,5,7,8,21,10,11,12,14,13,22,15,16,17,18,19,27,26,28,30,31,32,29/E:(8,9)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;s3d4;s5;d6;s7d8;d9s13;s10;d12;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;4.7908,3.1124,0;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;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;6.2919,7.4449,0;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;7.7932,8.3088,0;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;7.2919,7.4435,0;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;6.7907,5.7077,0;5.2907,4.8415,0;3.2865,8.6695,0;3.282,9.6695,0;2.7842,9.1672,0;7.3605,8.5594,0;8.2258,8.0582,0;8.0438,8.7414,0;5.3579,9.799,0;6.2232,10.3003,0;5.5399,10.4823,0;4.5358,.0694,0;

Duplicates CHEMBL5190340

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190340.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190340.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190340.sdf

Formula	C₂₅H₂₂N₂O₅
MW	430.46
InChIKey	VKXNWTUEFLZTMD-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	-49.50026
PM7_Total_Energy_ev	-5213.11781
PM7_Electronic_Energy_ev	-41100.55967
PM7_Dipole_Debye	3.38252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	453.06
PM7_COSMO_Volue_cubic_ang	498.15
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	2.9627267202572347
OPENEYE_Name	(~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4ccc(c(c4OC)OC)OC
Canonical_SMILES	COc1c(OC)ccc(c1OC)/C=C/C(=O)c1ccc(cc1)Nc1nc2c(o1)cccc2
InChI	1/C25H22N2O5/c1-29-22-15-11-17(23(30-2)24(22)31-3)10-14-20(28)16-8-12-18(13-9-16)26-25-27-19-6-4-5-7-21(19)32-25/h4-15H,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H22N2O5/c1-29-22-15-11-17(23(30-2)24(22)31-3)10-14-20(28)16-8-12-18(13-9-16)26-25-27-19-6-4-5-7-21(19)32-25/h4-15H,1-3H3,(H,26,27)/b14-10+
AuxInfo	1/1/N:23,24,25,1,2,6,9,3,4,20,5,7,8,21,10,11,12,14,13,22,15,16,17,18,19,27,26,28,30,31,32,29/E:(8,9)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;s3d4;s5;d6;s7d8;d9s13;s10;d12;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;4.7908,3.1124,0;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;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;6.2919,7.4449,0;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;7.7932,8.3088,0;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;7.2919,7.4435,0;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;6.7907,5.7077,0;5.2907,4.8415,0;3.2865,8.6695,0;3.282,9.6695,0;2.7842,9.1672,0;7.3605,8.5594,0;8.2258,8.0582,0;8.0438,8.7414,0;5.3579,9.799,0;6.2232,10.3003,0;5.5399,10.4823,0;4.5358,.0694,0;
Duplicates	CHEMBL5190340
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190340.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190340.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190340.sdf