CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103129_s0 (3229)

Formula C₂₁H₂₀N₂O₃

MW 348.4

InChIKey NIDVHWYOCOCSER-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 3.9966

PSA 78.43

MR 100.64

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.27895

PM7_Total_Energy_ev -4106.03645

PM7_Electronic_Energy_ev -33261.99296

PM7_Dipole_Debye 4.50773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 354.77

PM7_COSMO_Volue_cubic_ang 424.08

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 2.8710537623762376

OPENEYE_Name (2~{R})-2-benzyl-3-(hydroxyamino)-2-methyl-~{N}-(1-naphthyl)-3-oxo-propanamide

SMILES c1ccc(cc1)CC(C(=O)Nc2cccc3c2cccc3)(C(=O)NO)C

Canonical_SMILES ONC(=O)[C@@](C(=O)Nc1cccc2c1cccc2)(Cc1ccccc1)C

InChI 1/C21H20N2O3/c1-21(20(25)23-26,14-15-8-3-2-4-9-15)19(24)22-18-13-7-11-16-10-5-6-12-17(16)18/h2-13,26H,14H2,1H3,(H,22,24)(H,23,25)/f/h22-23H

InChI_3D 1S/C21H20N2O3/c1-21(20(25)23-26,14-15-8-3-2-4-9-15)19(24)22-18-13-7-11-16-10-5-6-12-17(16)18/h2-13,26H,14H2,1H3,(H,22,24)(H,23,25)/t21-/m1/s1

AuxInfo 1/1/N:19,1,4,5,2,3,6,10,11,7,9,8,12,20,15,13,14,16,17,18,21,22,23,24,25,26/E:(3,4)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;;s15;s17s18s19s20;s16s17;s18;d17;d18;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s22;s23;s26;/rC:7.4709,4.0254,0;;0,1.0057,0;6.9757,3.1566,0;6.9711,4.8916,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.9706,3.1539,0;5.9659,4.8889,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;5.4605,4.02,0;2.6012,1.5124,0;3.4632,3.0147,0;3.4579,5.0147,0;2.4605,4.012,0;4.4605,4.0174,0;3.4605,4.0147,0;2.5985,2.5124,0;2.5905,5.5124,0;4.3306,2.517,0;4.3226,5.517,0;1.7258,5.0101,0;7.9709,4.0268,0;-.4327,-.2506,0;-.4337,1.2544,0;7.2275,2.7246,0;7.2206,5.3249,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.723,2.7195,0;5.716,5.322,0;3.9064,1.258,0;2.4619,3.512,0;2.4592,4.512,0;1.9605,4.0107,0;4.4619,3.5174,0;4.4592,4.5174,0;2.1648,2.7612,0;2.5892,6.0124,0;1.2921,5.2589,0;

Duplicates CHEMBL103129_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103129_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103129_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103129_s0.sdf

Formula	C₂₁H₂₀N₂O₃
MW	348.4
InChIKey	NIDVHWYOCOCSER-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	3.9966
PSA	78.43
MR	100.64
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.27895
PM7_Total_Energy_ev	-4106.03645
PM7_Electronic_Energy_ev	-33261.99296
PM7_Dipole_Debye	4.50773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	354.77
PM7_COSMO_Volue_cubic_ang	424.08
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	2.8710537623762376
OPENEYE_Name	(2~{R})-2-benzyl-3-(hydroxyamino)-2-methyl-~{N}-(1-naphthyl)-3-oxo-propanamide
SMILES	c1ccc(cc1)CC(C(=O)Nc2cccc3c2cccc3)(C(=O)NO)C
Canonical_SMILES	ONC(=O)[C@@](C(=O)Nc1cccc2c1cccc2)(Cc1ccccc1)C
InChI	1/C21H20N2O3/c1-21(20(25)23-26,14-15-8-3-2-4-9-15)19(24)22-18-13-7-11-16-10-5-6-12-17(16)18/h2-13,26H,14H2,1H3,(H,22,24)(H,23,25)/f/h22-23H
InChI_3D	1S/C21H20N2O3/c1-21(20(25)23-26,14-15-8-3-2-4-9-15)19(24)22-18-13-7-11-16-10-5-6-12-17(16)18/h2-13,26H,14H2,1H3,(H,22,24)(H,23,25)/t21-/m1/s1
AuxInfo	1/1/N:19,1,4,5,2,3,6,10,11,7,9,8,12,20,15,13,14,16,17,18,21,22,23,24,25,26/E:(3,4)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;;s15;s17s18s19s20;s16s17;s18;d17;d18;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s22;s23;s26;/rC:7.4709,4.0254,0;;0,1.0057,0;6.9757,3.1566,0;6.9711,4.8916,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.9706,3.1539,0;5.9659,4.8889,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;5.4605,4.02,0;2.6012,1.5124,0;3.4632,3.0147,0;3.4579,5.0147,0;2.4605,4.012,0;4.4605,4.0174,0;3.4605,4.0147,0;2.5985,2.5124,0;2.5905,5.5124,0;4.3306,2.517,0;4.3226,5.517,0;1.7258,5.0101,0;7.9709,4.0268,0;-.4327,-.2506,0;-.4337,1.2544,0;7.2275,2.7246,0;7.2206,5.3249,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.723,2.7195,0;5.716,5.322,0;3.9064,1.258,0;2.4619,3.512,0;2.4592,4.512,0;1.9605,4.0107,0;4.4619,3.5174,0;4.4592,4.5174,0;2.1648,2.7612,0;2.5892,6.0124,0;1.2921,5.2589,0;
Duplicates	CHEMBL103129_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103129_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103129_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103129_s0.sdf