CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186496 (2528349)

Formula C₂₂H₂₄N₄O₅

MW 424.46

InChIKey AQTVABVWHUVBRX-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 2.9835

PSA 107.73

MR 113.962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.19864

PM7_Total_Energy_ev -5243.30174

PM7_Electronic_Energy_ev -39660.39915

PM7_Dipole_Debye 4.79989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 463.45

PM7_COSMO_Volue_cubic_ang 502.96

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 2.503443294004334

OPENEYE_Name 2-[4-[2-[4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]phenoxy]ethyl]triazol-1-yl]ethanehydroxamic acid

SMILES c1cc(ccc1C=Cc2cc(cc(c2)OC)OC)OCCc3cn(nn3)CC(=O)NO

Canonical_SMILES ONC(=O)Cn1nnc(c1)CCOc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC

InChI 1/C22H24N4O5/c1-29-20-11-17(12-21(13-20)30-2)4-3-16-5-7-19(8-6-16)31-10-9-18-14-26(25-23-18)15-22(27)24-28/h3-8,11-14,28H,9-10,15H2,1-2H3,(H,24,27)/f/h24H

InChI_3D 1S/C22H24N4O5/c1-29-20-11-17(12-21(13-20)30-2)4-3-16-5-7-19(8-6-16)31-10-9-18-14-26(25-23-18)15-22(27)24-28/h3-8,11-14,28H,9-10,15H2,1-2H3,(H,24,27)/b4-3+

AuxInfo 1/1/N:18,19,15,16,1,2,3,4,20,22,5,6,7,8,21,9,10,14,11,12,13,17,23,26,24,25,27,28,29,30,31/E:(1,2)(5,6)(7,8)(11,12)(20,21)(29,30)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;s3d4;s5d7;d6s7;d8;s9;s10w15;;;;s14;s17;s20;s14;d23;s8s21s24;s17;d17;s26;s12s18;s13s19;s11s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s28;/rC:-3.867,-2.248,0;-4.0506,-3.9732,0;-2.8675,-2.3543,0;-3.0511,-4.0796,0;-7.438,-2.741,0;-7.6242,-4.4661,0;-9.0251,-3.4424,0;;-4.4535,-3.0579,0;-7.0311,-3.6545,0;-2.4544,-3.2707,0;-8.432,-2.6308,0;-8.6242,-4.3642,0;.3065,-.9518,0;-5.4479,-2.9521,0;-6.0368,-3.7603,0;.8042,2.5908,0;-8.2437,-.909,0;-8.81,-6.0862,0;-.2823,-1.76,0;.8058,1.5908,0;-.8712,-2.5683,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.0625,3.0895,0;1.6695,3.0921,0;-.0641,4.0895,0;-8.8349,-1.7156,0;-9.2142,-5.1716,0;-1.46,-3.3765,0;-4.0704,-1.7912,0;-4.3456,-4.3769,0;-2.5742,-1.9494,0;-2.8497,-4.5372,0;-7.143,-2.3373,0;-7.4208,-4.9228,0;-9.522,-3.3873,0;-.4756,.1543,0;-5.6507,-2.4951,0;-5.834,-4.2174,0;-8.6469,-.6134,0;-7.9481,-.5058,0;-7.8404,-1.2046,0;-8.3527,-5.8841,0;-9.2673,-6.2883,0;-8.6079,-6.5436,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;-.4671,-2.8627,0;-1.2753,-2.2739,0;-.4952,2.8388,0;-.4975,4.3388,0;

Duplicates CHEMBL5186496

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186496.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186496.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186496.sdf

Formula	C₂₂H₂₄N₄O₅
MW	424.46
InChIKey	AQTVABVWHUVBRX-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	2.9835
PSA	107.73
MR	113.962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.19864
PM7_Total_Energy_ev	-5243.30174
PM7_Electronic_Energy_ev	-39660.39915
PM7_Dipole_Debye	4.79989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	463.45
PM7_COSMO_Volue_cubic_ang	502.96
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	2.503443294004334
OPENEYE_Name	2-[4-[2-[4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]phenoxy]ethyl]triazol-1-yl]ethanehydroxamic acid
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)OC)OC)OCCc3cn(nn3)CC(=O)NO
Canonical_SMILES	ONC(=O)Cn1nnc(c1)CCOc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC
InChI	1/C22H24N4O5/c1-29-20-11-17(12-21(13-20)30-2)4-3-16-5-7-19(8-6-16)31-10-9-18-14-26(25-23-18)15-22(27)24-28/h3-8,11-14,28H,9-10,15H2,1-2H3,(H,24,27)/f/h24H
InChI_3D	1S/C22H24N4O5/c1-29-20-11-17(12-21(13-20)30-2)4-3-16-5-7-19(8-6-16)31-10-9-18-14-26(25-23-18)15-22(27)24-28/h3-8,11-14,28H,9-10,15H2,1-2H3,(H,24,27)/b4-3+
AuxInfo	1/1/N:18,19,15,16,1,2,3,4,20,22,5,6,7,8,21,9,10,14,11,12,13,17,23,26,24,25,27,28,29,30,31/E:(1,2)(5,6)(7,8)(11,12)(20,21)(29,30)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;s3d4;s5d7;d6s7;d8;s9;s10w15;;;;s14;s17;s20;s14;d23;s8s21s24;s17;d17;s26;s12s18;s13s19;s11s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s28;/rC:-3.867,-2.248,0;-4.0506,-3.9732,0;-2.8675,-2.3543,0;-3.0511,-4.0796,0;-7.438,-2.741,0;-7.6242,-4.4661,0;-9.0251,-3.4424,0;;-4.4535,-3.0579,0;-7.0311,-3.6545,0;-2.4544,-3.2707,0;-8.432,-2.6308,0;-8.6242,-4.3642,0;.3065,-.9518,0;-5.4479,-2.9521,0;-6.0368,-3.7603,0;.8042,2.5908,0;-8.2437,-.909,0;-8.81,-6.0862,0;-.2823,-1.76,0;.8058,1.5908,0;-.8712,-2.5683,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.0625,3.0895,0;1.6695,3.0921,0;-.0641,4.0895,0;-8.8349,-1.7156,0;-9.2142,-5.1716,0;-1.46,-3.3765,0;-4.0704,-1.7912,0;-4.3456,-4.3769,0;-2.5742,-1.9494,0;-2.8497,-4.5372,0;-7.143,-2.3373,0;-7.4208,-4.9228,0;-9.522,-3.3873,0;-.4756,.1543,0;-5.6507,-2.4951,0;-5.834,-4.2174,0;-8.6469,-.6134,0;-7.9481,-.5058,0;-7.8404,-1.2046,0;-8.3527,-5.8841,0;-9.2673,-6.2883,0;-8.6079,-6.5436,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;-.4671,-2.8627,0;-1.2753,-2.2739,0;-.4952,2.8388,0;-.4975,4.3388,0;
Duplicates	CHEMBL5186496
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186496.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186496.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186496.sdf