CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7426_t0 (3297)

Formula C₁₁H₁₁N₃O₇S

MW 329.28

InChIKey DKCMLZRPNSABAR-KSKJGAJJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.63

logP 2.4045

PSA 191.02

MR 76.6475

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.91236

PM7_Total_Energy_ev -4296.59934

PM7_Electronic_Energy_ev -29206.51558

PM7_Dipole_Debye 2.17102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev -2.276

PM7_COSMO_Area_square_ang 287.82

PM7_COSMO_Volue_cubic_ang 350.29

PM7_Electron_Affinity_ev 2.276

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -5.985

PM7_Electronigativity_ev 5.985

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 4.8288251550283094

OPENEYE_Name (2~{R})-2-acetamido-3-(2,4-dinitrophenyl)sulfanyl-propanoic acid

SMILES c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)O)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)O)CSc1ccc(cc1[N](=O)O)[N](=O)O

InChI 1/C11H11N3O7S/c1-6(15)12-8(11(16)17)5-22-10-3-2-7(13(18)19)4-9(10)14(20)21/h2-4,8H,5H2,1H3,(H,12,15)(H,16,17)/f/h12,16H

InChI_3D 1S/C11H13N3O7S/c1-6(15)12-8(11(16)17)5-22-10-3-2-7(13(18)19)4-9(10)14(20)21/h2-4,8H,5H2,1H3,(H,12,15)(H,16,17)(H,18,19)(H,20,21)/t8-/m0/s1

AuxInfo 1/1/N:9,1,2,3,10,7,4,11,5,6,8,12,13,14,17,18,21,15,19,16,20,22/E:(16,17)(18,19)(20,21)/F:9,1,2,3,10,7,4,11,5,6,8,12,13,14,17,21,18,15,19,16,20,22/E:(18,19)(20,21)/CRV:13.5,14.5/rA:33cCCCCCCCCCCCNN+N+O-O-OOOOOSHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7;;s8s10;s7s11;s4;s5;s13;s14;d7;d8;d13;d14;s8;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s11;s12;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;.2679,5.7425,0;-.866,3.5104,0;-1.7321,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;.2679,4.0104,0;-2.5981,5.5104,0;-.866,-1.5,0;2.5995,1.4976,0;-3.4641,4.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.701,5.4925,0;-.1651,5.9925,0;.5179,6.1755,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,5.3094,0;-3.8971,4.2604,0;

Duplicates ChEBI7426_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7426_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7426_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7426_t0.sdf

Formula	C₁₁H₁₁N₃O₇S
MW	329.28
InChIKey	DKCMLZRPNSABAR-KSKJGAJJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.63
logP	2.4045
PSA	191.02
MR	76.6475
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.91236
PM7_Total_Energy_ev	-4296.59934
PM7_Electronic_Energy_ev	-29206.51558
PM7_Dipole_Debye	2.17102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	-2.276
PM7_COSMO_Area_square_ang	287.82
PM7_COSMO_Volue_cubic_ang	350.29
PM7_Electron_Affinity_ev	2.276
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-5.985
PM7_Electronigativity_ev	5.985
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	4.8288251550283094
OPENEYE_Name	(2~{R})-2-acetamido-3-(2,4-dinitrophenyl)sulfanyl-propanoic acid
SMILES	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CSc1ccc(cc1[N](=O)O)[N](=O)O
InChI	1/C11H11N3O7S/c1-6(15)12-8(11(16)17)5-22-10-3-2-7(13(18)19)4-9(10)14(20)21/h2-4,8H,5H2,1H3,(H,12,15)(H,16,17)/f/h12,16H
InChI_3D	1S/C11H13N3O7S/c1-6(15)12-8(11(16)17)5-22-10-3-2-7(13(18)19)4-9(10)14(20)21/h2-4,8H,5H2,1H3,(H,12,15)(H,16,17)(H,18,19)(H,20,21)/t8-/m0/s1
AuxInfo	1/1/N:9,1,2,3,10,7,4,11,5,6,8,12,13,14,17,18,21,15,19,16,20,22/E:(16,17)(18,19)(20,21)/F:9,1,2,3,10,7,4,11,5,6,8,12,13,14,17,21,18,15,19,16,20,22/E:(18,19)(20,21)/CRV:13.5,14.5/rA:33cCCCCCCCCCCCNN+N+O-O-OOOOOSHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7;;s8s10;s7s11;s4;s5;s13;s14;d7;d8;d13;d14;s8;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s11;s12;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;.2679,5.7425,0;-.866,3.5104,0;-1.7321,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;.2679,4.0104,0;-2.5981,5.5104,0;-.866,-1.5,0;2.5995,1.4976,0;-3.4641,4.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.701,5.4925,0;-.1651,5.9925,0;.5179,6.1755,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,5.3094,0;-3.8971,4.2604,0;
Duplicates	ChEBI7426_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7426_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7426_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7426_t0.sdf