CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104870_s0 (5068)

Formula C₂₀H₂₂N₂O₃

MW 338.41

InChIKey BZDNZMAIXJGVGF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 2.62

logP 2.6545

PSA 69.64

MR 98.0712

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.18762

PM7_Total_Energy_ev -4010.64029

PM7_Electronic_Energy_ev -32538.50256

PM7_Dipole_Debye 1.96142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.448

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 346.6

PM7_COSMO_Volue_cubic_ang 412.42

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 9.448

PM7_Energy_Gap_ev 9.431

PM7_Global_Hardness_ev 4.7155

PM7_Global_Softness_ev 0.2120665889089174

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -1.178875

PM7_Electrophilicity_ev 2.3747806436220973

OPENEYE_Name (2~{R})-2-benzyl-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-methyl-3-oxo-propanehydroxamic acid

SMILES c1ccc(cc1)CC(C(=O)N2Cc3ccccc3CC2)(C(=O)NO)C

Canonical_SMILES ONC(=O)[C@@](C(=O)N1CCc2c(C1)cccc2)(Cc1ccccc1)C

InChI 1/C20H22N2O3/c1-20(18(23)21-25,13-15-7-3-2-4-8-15)19(24)22-12-11-16-9-5-6-10-17(16)14-22/h2-10,25H,11-14H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H22N2O3/c1-20(18(23)21-25,13-15-7-3-2-4-8-15)19(24)22-12-11-16-9-5-6-10-17(16)14-22/h2-10,25H,11-14H2,1H3,(H,21,23)/t20-/m0/s1

AuxInfo 1/1/N:18,1,4,5,2,3,8,9,6,7,15,17,19,16,12,10,11,14,13,20,22,21,24,23,25/E:(3,4)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;s15;;s12;s13s14s18s19;s13s16s17;s14;d13;d14;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s25;/rC:7.892,4.8261,0;;0,1.0089,0;6.892,4.8343,0;8.3899,3.9588,0;.8707,-.4993,0;.8707,1.5185,0;6.3848,3.9665,0;7.8827,3.091,0;1.7371,0,0;1.7414,1.0089,0;6.8776,3.0904,0;5.005,1.8683,0;6.7317,.8591,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.3637,.5003,0;6.3729,2.227,0;5.8683,1.3637,0;3.4848,1.0014,0;6.7263,-.1409,0;5.0103,2.8683,0;7.6004,1.3545,0;5.8577,-.6363,0;8.1443,5.2577,0;-.4326,-.2506,0;-.4338,1.2576,0;6.645,5.269,0;8.8899,3.9568,0;.8712,-.9993,0;.8707,2.0185,0;5.8848,3.9706,0;8.1317,2.6573,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.9321,.7527,0;5.7954,.248,0;5.1114,.0687,0;5.9413,2.4793,0;6.8046,1.9747,0;7.158,-.3932,0;5.855,-1.1363,0;

Duplicates CHEMBL104870_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104870_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104870_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104870_s0.sdf

Formula	C₂₀H₂₂N₂O₃
MW	338.41
InChIKey	BZDNZMAIXJGVGF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	2.62
logP	2.6545
PSA	69.64
MR	98.0712
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.18762
PM7_Total_Energy_ev	-4010.64029
PM7_Electronic_Energy_ev	-32538.50256
PM7_Dipole_Debye	1.96142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.448
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	346.6
PM7_COSMO_Volue_cubic_ang	412.42
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	9.448
PM7_Energy_Gap_ev	9.431
PM7_Global_Hardness_ev	4.7155
PM7_Global_Softness_ev	0.2120665889089174
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-1.178875
PM7_Electrophilicity_ev	2.3747806436220973
OPENEYE_Name	(2~{R})-2-benzyl-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-methyl-3-oxo-propanehydroxamic acid
SMILES	c1ccc(cc1)CC(C(=O)N2Cc3ccccc3CC2)(C(=O)NO)C
Canonical_SMILES	ONC(=O)[C@@](C(=O)N1CCc2c(C1)cccc2)(Cc1ccccc1)C
InChI	1/C20H22N2O3/c1-20(18(23)21-25,13-15-7-3-2-4-8-15)19(24)22-12-11-16-9-5-6-10-17(16)14-22/h2-10,25H,11-14H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H22N2O3/c1-20(18(23)21-25,13-15-7-3-2-4-8-15)19(24)22-12-11-16-9-5-6-10-17(16)14-22/h2-10,25H,11-14H2,1H3,(H,21,23)/t20-/m0/s1
AuxInfo	1/1/N:18,1,4,5,2,3,8,9,6,7,15,17,19,16,12,10,11,14,13,20,22,21,24,23,25/E:(3,4)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;s15;;s12;s13s14s18s19;s13s16s17;s14;d13;d14;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s25;/rC:7.892,4.8261,0;;0,1.0089,0;6.892,4.8343,0;8.3899,3.9588,0;.8707,-.4993,0;.8707,1.5185,0;6.3848,3.9665,0;7.8827,3.091,0;1.7371,0,0;1.7414,1.0089,0;6.8776,3.0904,0;5.005,1.8683,0;6.7317,.8591,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.3637,.5003,0;6.3729,2.227,0;5.8683,1.3637,0;3.4848,1.0014,0;6.7263,-.1409,0;5.0103,2.8683,0;7.6004,1.3545,0;5.8577,-.6363,0;8.1443,5.2577,0;-.4326,-.2506,0;-.4338,1.2576,0;6.645,5.269,0;8.8899,3.9568,0;.8712,-.9993,0;.8707,2.0185,0;5.8848,3.9706,0;8.1317,2.6573,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.9321,.7527,0;5.7954,.248,0;5.1114,.0687,0;5.9413,2.4793,0;6.8046,1.9747,0;7.158,-.3932,0;5.855,-1.1363,0;
Duplicates	CHEMBL104870_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104870_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104870_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104870_s0.sdf