CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100273 (294)

Formula C₁₃H₂₇N₃O₅S

MW 337.43

InChIKey CVJMAXDBGIRLPL-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 1.2216

PSA 115.4

MR 83.2922

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.91878

PM7_Total_Energy_ev -4172.87012

PM7_Electronic_Energy_ev -33819.73326

PM7_Dipole_Debye 5.80947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev 0.331

PM7_COSMO_Area_square_ang 330.97

PM7_COSMO_Volue_cubic_ang 412.57

PM7_Electron_Affinity_ev -0.331

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 9.445

PM7_Global_Hardness_ev 4.7225

PM7_Global_Softness_ev 0.21175224986765484

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -1.180625

PM7_Electrophilicity_ev 2.041849894123875

OPENEYE_Name (2~{R})-2-[(1~{R})-2-(hydroxyamino)-1-[[methyl(methylsulfonyl)amino]methyl]-2-oxo-ethyl]-~{N},~{N},4-trimethyl-pentanamide

SMILES C(=O)(C(CN(C)S(=O)(=O)C)C(C(=O)N(C)C)CC(C)C)NO

Canonical_SMILES ONC(=O)[C@H]([C@H](C(=O)N(C)C)CC(C)C)CN(S(=O)(=O)C)C

InChI 1/C13H27N3O5S/c1-9(2)7-10(13(18)15(3)4)11(12(17)14-19)8-16(5)22(6,20)21/h9-11,19H,7-8H2,1-6H3,(H,14,17)/f/h14H

InChI_3D 1S/C13H27N3O5S/c1-9(2)7-10(13(18)15(3)4)11(12(17)14-19)8-16(5)22(6,20)21/h9-11,19H,7-8H2,1-6H3,(H,14,17)/t10-,11+/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,13,12,11,1,2,14,15,16,17,18,21,19,20,22/E:(1,2)(3,4)(20,21)/F:m/E:m/CRV:22.6/rA:49cCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s9s11;s3s4s9;s1;s2s5s6;s7s10;d1;d2;;;s14;s8s16d19d20;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s21;/rC:;-.134,-2.2321,0;2.5981,-1.5,0;2.9641,-2.866,0;-1.634,-3.0981,0;-1.634,-1.366,0;-3.0981,-.366,0;-2.2321,2.134,0;1.2321,-1.866,0;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,.866,0;-1.134,-2.2321,0;-2.2321,.134,0;1,0,0;.366,-3.0981,0;-3.2321,1.134,0;-1.2321,1.134,0;0,1.7321,0;-2.2321,1.134,0;2.1651,-1.25,0;3.0311,-1.75,0;2.8481,-1.067,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;-1.201,-3.3481,0;-2.067,-2.8481,0;-1.884,-3.5311,0;-1.201,-1.116,0;-2.067,-1.616,0;-1.884,-.933,0;-3.3481,.067,0;-2.8481,-.799,0;-3.5311,-.616,0;-1.7321,2.134,0;-2.7321,2.134,0;-2.2321,2.634,0;.9821,-2.299,0;1.4821,-1.433,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.616,-.933,0;1.8481,-2.799,0;-1,.866,0;-.25,2.1651,0;

Duplicates CHEMBL100273

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100273.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100273.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100273.sdf

Formula	C₁₃H₂₇N₃O₅S
MW	337.43
InChIKey	CVJMAXDBGIRLPL-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	1.2216
PSA	115.4
MR	83.2922
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.91878
PM7_Total_Energy_ev	-4172.87012
PM7_Electronic_Energy_ev	-33819.73326
PM7_Dipole_Debye	5.80947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	0.331
PM7_COSMO_Area_square_ang	330.97
PM7_COSMO_Volue_cubic_ang	412.57
PM7_Electron_Affinity_ev	-0.331
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	9.445
PM7_Global_Hardness_ev	4.7225
PM7_Global_Softness_ev	0.21175224986765484
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-1.180625
PM7_Electrophilicity_ev	2.041849894123875
OPENEYE_Name	(2~{R})-2-[(1~{R})-2-(hydroxyamino)-1-[[methyl(methylsulfonyl)amino]methyl]-2-oxo-ethyl]-~{N},~{N},4-trimethyl-pentanamide
SMILES	C(=O)(C(CN(C)S(=O)(=O)C)C(C(=O)N(C)C)CC(C)C)NO
Canonical_SMILES	ONC(=O)[C@H]([C@H](C(=O)N(C)C)CC(C)C)CN(S(=O)(=O)C)C
InChI	1/C13H27N3O5S/c1-9(2)7-10(13(18)15(3)4)11(12(17)14-19)8-16(5)22(6,20)21/h9-11,19H,7-8H2,1-6H3,(H,14,17)/f/h14H
InChI_3D	1S/C13H27N3O5S/c1-9(2)7-10(13(18)15(3)4)11(12(17)14-19)8-16(5)22(6,20)21/h9-11,19H,7-8H2,1-6H3,(H,14,17)/t10-,11+/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,13,12,11,1,2,14,15,16,17,18,21,19,20,22/E:(1,2)(3,4)(20,21)/F:m/E:m/CRV:22.6/rA:49cCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s9s11;s3s4s9;s1;s2s5s6;s7s10;d1;d2;;;s14;s8s16d19d20;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s21;/rC:;-.134,-2.2321,0;2.5981,-1.5,0;2.9641,-2.866,0;-1.634,-3.0981,0;-1.634,-1.366,0;-3.0981,-.366,0;-2.2321,2.134,0;1.2321,-1.866,0;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,.866,0;-1.134,-2.2321,0;-2.2321,.134,0;1,0,0;.366,-3.0981,0;-3.2321,1.134,0;-1.2321,1.134,0;0,1.7321,0;-2.2321,1.134,0;2.1651,-1.25,0;3.0311,-1.75,0;2.8481,-1.067,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;-1.201,-3.3481,0;-2.067,-2.8481,0;-1.884,-3.5311,0;-1.201,-1.116,0;-2.067,-1.616,0;-1.884,-.933,0;-3.3481,.067,0;-2.8481,-.799,0;-3.5311,-.616,0;-1.7321,2.134,0;-2.7321,2.134,0;-2.2321,2.634,0;.9821,-2.299,0;1.4821,-1.433,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.616,-.933,0;1.8481,-2.799,0;-1,.866,0;-.25,2.1651,0;
Duplicates	CHEMBL100273
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100273.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100273.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100273.sdf