CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191199 (2533495)

Formula C₂₁H₂₅N₃O₂

MW 351.45

InChIKey SFEOQOBYMAUEQW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.4739

PSA 67.15

MR 103.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.05158

PM7_Total_Energy_ev -4064.56845

PM7_Electronic_Energy_ev -32591.13798

PM7_Dipole_Debye 4.21255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 399.47

PM7_COSMO_Volue_cubic_ang 451.55

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.453571811753231

OPENEYE_Name 7-(3-benzylpyrrolo[2,3-b]pyridin-1-yl)heptanehydroxamic acid

SMILES c1ccc(cc1)Cc2cn(c3c2cccn3)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCn1cc(c2c1nccc2)Cc1ccccc1

InChI 1/C21H25N3O2/c25-20(23-26)12-6-1-2-7-14-24-16-18(15-17-9-4-3-5-10-17)19-11-8-13-22-21(19)24/h3-5,8-11,13,16,26H,1-2,6-7,12,14-15H2,(H,23,25)/f/h23H

InChI_3D 1S/C21H25N3O2/c25-20(23-26)12-6-1-2-7-14-24-16-18(15-17-9-4-3-5-10-17)19-11-8-13-22-21(19)24/h3-5,8-11,13,16,26H,1-2,6-7,12,14-15H2,(H,23,25)

AuxInfo 1/1/N:18,19,1,2,3,17,20,4,6,7,5,16,8,21,15,9,11,12,10,14,13,22,24,23,25,26/E:(4,5)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d6s7;d9s10;d10;;s11s12;s14;s16;s17;s18;s19;s20;d8s13;s9s13s21;s14;d14;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s26;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;;.868,.5079,0;4.2938,2.4278,0;2.6438,2.964,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;3.3119,2.2131,0;2.6938,.311,0;1.736,-1.0071,0;4.8566,-7.9759,0;3.0028,1.262,0;4.5476,-7.0248,0;4.2387,-6.0738,0;3.9297,-5.1227,0;3.6207,-4.1716,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,-1.3184,0;5.8347,-8.1839,0;4.1874,-8.719,0;6.1437,-9.1349,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;-.4337,.2487,0;.868,1.0079,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4327,-1.2564,0;3.7858,-.5036,0;3.4784,1.1075,0;2.5273,1.4166,0;4.0721,-7.1793,0;5.0232,-6.8703,0;3.7631,-6.2282,0;4.7142,-5.9193,0;3.4541,-5.2772,0;4.4052,-4.9682,0;3.1452,-4.3261,0;4.0962,-4.0171,0;2.8362,-3.375,0;3.7873,-3.0661,0;2.5272,-2.424,0;3.4783,-2.115,0;6.1693,-7.8123,0;6.6328,-9.2389,0;

Duplicates CHEMBL5191199

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191199.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191199.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191199.sdf

Formula	C₂₁H₂₅N₃O₂
MW	351.45
InChIKey	SFEOQOBYMAUEQW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.4739
PSA	67.15
MR	103.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.05158
PM7_Total_Energy_ev	-4064.56845
PM7_Electronic_Energy_ev	-32591.13798
PM7_Dipole_Debye	4.21255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	399.47
PM7_COSMO_Volue_cubic_ang	451.55
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.453571811753231
OPENEYE_Name	7-(3-benzylpyrrolo[2,3-b]pyridin-1-yl)heptanehydroxamic acid
SMILES	c1ccc(cc1)Cc2cn(c3c2cccn3)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCn1cc(c2c1nccc2)Cc1ccccc1
InChI	1/C21H25N3O2/c25-20(23-26)12-6-1-2-7-14-24-16-18(15-17-9-4-3-5-10-17)19-11-8-13-22-21(19)24/h3-5,8-11,13,16,26H,1-2,6-7,12,14-15H2,(H,23,25)/f/h23H
InChI_3D	1S/C21H25N3O2/c25-20(23-26)12-6-1-2-7-14-24-16-18(15-17-9-4-3-5-10-17)19-11-8-13-22-21(19)24/h3-5,8-11,13,16,26H,1-2,6-7,12,14-15H2,(H,23,25)
AuxInfo	1/1/N:18,19,1,2,3,17,20,4,6,7,5,16,8,21,15,9,11,12,10,14,13,22,24,23,25,26/E:(4,5)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d6s7;d9s10;d10;;s11s12;s14;s16;s17;s18;s19;s20;d8s13;s9s13s21;s14;d14;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s26;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;;.868,.5079,0;4.2938,2.4278,0;2.6438,2.964,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;3.3119,2.2131,0;2.6938,.311,0;1.736,-1.0071,0;4.8566,-7.9759,0;3.0028,1.262,0;4.5476,-7.0248,0;4.2387,-6.0738,0;3.9297,-5.1227,0;3.6207,-4.1716,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,-1.3184,0;5.8347,-8.1839,0;4.1874,-8.719,0;6.1437,-9.1349,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;-.4337,.2487,0;.868,1.0079,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4327,-1.2564,0;3.7858,-.5036,0;3.4784,1.1075,0;2.5273,1.4166,0;4.0721,-7.1793,0;5.0232,-6.8703,0;3.7631,-6.2282,0;4.7142,-5.9193,0;3.4541,-5.2772,0;4.4052,-4.9682,0;3.1452,-4.3261,0;4.0962,-4.0171,0;2.8362,-3.375,0;3.7873,-3.0661,0;2.5272,-2.424,0;3.4783,-2.115,0;6.1693,-7.8123,0;6.6328,-9.2389,0;
Duplicates	CHEMBL5191199
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191199.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191199.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191199.sdf