CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191994 (2534347)

Formula C₂₆H₃₅N₃O₇

MW 501.58

InChIKey ZDBUGQNVVZFFKY-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.09

logP 3.8489

PSA 129.59

MR 137.232

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.91977

PM7_Total_Energy_ev -6289.75372

PM7_Electronic_Energy_ev -56361.27865

PM7_Dipole_Debye 2.39168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.96

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 520.57

PM7_COSMO_Volue_cubic_ang 614.36

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 7.96

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.1385

PM7_Electronigativity_ev 4.1385

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 2.2408978477037813

OPENEYE_Name 5-[7-(hydroxyamino)-7-oxo-heptoxy]-~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-2-morpholino-benzamide

SMILES c1cc(c(cc1CNC(=O)c2cc(ccc2N3CCOCC3)OCCCCCCC(=O)NO)O)OC

Canonical_SMILES ONC(=O)CCCCCCOc1ccc(c(c1)C(=O)NCc1ccc(c(c1)O)OC)N1CCOCC1

InChI 1/C26H35N3O7/c1-34-24-10-7-19(16-23(24)30)18-27-26(32)21-17-20(8-9-22(21)29-11-14-35-15-12-29)36-13-5-3-2-4-6-25(31)28-33/h7-10,16-17,30,33H,2-6,11-15,18H2,1H3,(H,27,32)(H,28,31)/f/h27-28H

InChI_3D 1S/C26H35N3O7/c1-34-24-10-7-19(16-23(24)30)18-27-26(32)21-17-20(8-9-22(21)29-11-14-35-15-12-29)36-13-5-3-2-4-6-25(31)28-33/h7-10,16-17,30,33H,2-6,11-15,18H2,1H3,(H,27,32)(H,28,31)

AuxInfo 1/1/N:19,23,24,22,25,21,1,4,2,3,15,16,26,17,18,6,5,20,8,10,7,9,12,11,14,13,28,29,27,33,31,30,34,35,32,36/E:(11,12)(14,15)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s4d5;s3;s6d11;s7;;;;s15;s16;;s8;s14;s21;s22;s23;s24;s25;s9s15s16;s13s20;s14;d13;d14;s17s18;s12;s29;s11s19;s10s26;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s33;s34;/rC:-4.9791,-1.1115,0;1.735,-1.995,0;-5.8466,-.614,0;1.735,-3.0002,0;0,-3.0002,0;-4.1116,.3912,0;0,-1.995,0;-4.1116,-.614,0;.8675,-1.4975,0;.8675,-3.5079,0;-5.8466,.3912,0;-4.9791,.8989,0;-1.5143,-1.1178,0;6.9297,-8.0079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.7171,1.8886,0;-3.2463,-1.1153,0;6.0637,-7.5079,0;5.1976,-7.0079,0;4.3316,-6.5079,0;3.4656,-6.0079,0;2.5996,-5.5079,0;1.7335,-5.0079,0;.8675,-.4975,0;-2.381,-1.6165,0;7.7957,-7.5079,0;-1.5128,-.1178,0;6.9297,-9.0079,0;.8675,1.5129,0;-4.9791,1.8989,0;8.6617,-8.0079,0;-6.7141,.8886,0;.8675,-4.5079,0;-4.9791,-1.6115,0;2.1677,-1.7444,0;-6.2793,-.8647,0;2.1688,-3.2489,0;-.4337,-3.2489,0;-3.6779,.6399,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-6.2171,1.8901,0;-7.2171,1.8871,0;-6.7185,2.3886,0;-2.9957,-.6826,0;-3.4969,-1.5479,0;5.8137,-7.9409,0;6.3137,-7.0749,0;4.9476,-7.4409,0;5.4476,-6.5749,0;4.0816,-6.9409,0;4.5816,-6.0749,0;3.2156,-6.4409,0;3.7156,-5.5749,0;2.3496,-5.9409,0;2.8496,-5.0749,0;1.4835,-5.4409,0;1.9835,-4.5749,0;-2.3817,-2.1165,0;7.7957,-7.0079,0;-4.5461,2.1489,0;9.0947,-7.7579,0;

Duplicates CHEMBL5191994

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191994.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191994.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191994.sdf

Formula	C₂₆H₃₅N₃O₇
MW	501.58
InChIKey	ZDBUGQNVVZFFKY-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.09
logP	3.8489
PSA	129.59
MR	137.232
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.91977
PM7_Total_Energy_ev	-6289.75372
PM7_Electronic_Energy_ev	-56361.27865
PM7_Dipole_Debye	2.39168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.96
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	520.57
PM7_COSMO_Volue_cubic_ang	614.36
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	7.96
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.1385
PM7_Electronigativity_ev	4.1385
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	2.2408978477037813
OPENEYE_Name	5-[7-(hydroxyamino)-7-oxo-heptoxy]-~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-2-morpholino-benzamide
SMILES	c1cc(c(cc1CNC(=O)c2cc(ccc2N3CCOCC3)OCCCCCCC(=O)NO)O)OC
Canonical_SMILES	ONC(=O)CCCCCCOc1ccc(c(c1)C(=O)NCc1ccc(c(c1)O)OC)N1CCOCC1
InChI	1/C26H35N3O7/c1-34-24-10-7-19(16-23(24)30)18-27-26(32)21-17-20(8-9-22(21)29-11-14-35-15-12-29)36-13-5-3-2-4-6-25(31)28-33/h7-10,16-17,30,33H,2-6,11-15,18H2,1H3,(H,27,32)(H,28,31)/f/h27-28H
InChI_3D	1S/C26H35N3O7/c1-34-24-10-7-19(16-23(24)30)18-27-26(32)21-17-20(8-9-22(21)29-11-14-35-15-12-29)36-13-5-3-2-4-6-25(31)28-33/h7-10,16-17,30,33H,2-6,11-15,18H2,1H3,(H,27,32)(H,28,31)
AuxInfo	1/1/N:19,23,24,22,25,21,1,4,2,3,15,16,26,17,18,6,5,20,8,10,7,9,12,11,14,13,28,29,27,33,31,30,34,35,32,36/E:(11,12)(14,15)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s4d5;s3;s6d11;s7;;;;s15;s16;;s8;s14;s21;s22;s23;s24;s25;s9s15s16;s13s20;s14;d13;d14;s17s18;s12;s29;s11s19;s10s26;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s33;s34;/rC:-4.9791,-1.1115,0;1.735,-1.995,0;-5.8466,-.614,0;1.735,-3.0002,0;0,-3.0002,0;-4.1116,.3912,0;0,-1.995,0;-4.1116,-.614,0;.8675,-1.4975,0;.8675,-3.5079,0;-5.8466,.3912,0;-4.9791,.8989,0;-1.5143,-1.1178,0;6.9297,-8.0079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.7171,1.8886,0;-3.2463,-1.1153,0;6.0637,-7.5079,0;5.1976,-7.0079,0;4.3316,-6.5079,0;3.4656,-6.0079,0;2.5996,-5.5079,0;1.7335,-5.0079,0;.8675,-.4975,0;-2.381,-1.6165,0;7.7957,-7.5079,0;-1.5128,-.1178,0;6.9297,-9.0079,0;.8675,1.5129,0;-4.9791,1.8989,0;8.6617,-8.0079,0;-6.7141,.8886,0;.8675,-4.5079,0;-4.9791,-1.6115,0;2.1677,-1.7444,0;-6.2793,-.8647,0;2.1688,-3.2489,0;-.4337,-3.2489,0;-3.6779,.6399,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-6.2171,1.8901,0;-7.2171,1.8871,0;-6.7185,2.3886,0;-2.9957,-.6826,0;-3.4969,-1.5479,0;5.8137,-7.9409,0;6.3137,-7.0749,0;4.9476,-7.4409,0;5.4476,-6.5749,0;4.0816,-6.9409,0;4.5816,-6.0749,0;3.2156,-6.4409,0;3.7156,-5.5749,0;2.3496,-5.9409,0;2.8496,-5.0749,0;1.4835,-5.4409,0;1.9835,-4.5749,0;-2.3817,-2.1165,0;7.7957,-7.0079,0;-4.5461,2.1489,0;9.0947,-7.7579,0;
Duplicates	CHEMBL5191994
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191994.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191994.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191994.sdf