CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7426_t1 (3298)

Formula C₁₁H₁₀N₃O₇S

MW 328.28

InChIKey DKCMLZRPNSABAR-QPSFQITGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 2.6217

PSA 183.34

MR 79.8085

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.31286

PM7_Total_Energy_ev -4285.42926

PM7_Electronic_Energy_ev -28288.52014

PM7_Dipole_Debye 7.28033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.792

PM7_LUMO_Energy_ev 0.832

PM7_COSMO_Area_square_ang 294.49

PM7_COSMO_Volue_cubic_ang 346.59

PM7_Electron_Affinity_ev -0.832

PM7_Ionization_Energy_ev 5.792

PM7_Energy_Gap_ev 6.624

PM7_Global_Hardness_ev 3.312

PM7_Global_Softness_ev 0.30193236714975846

PM7_Chemical_Potential_ev -2.48

PM7_Electronigativity_ev 2.48

PM7_Back_Donation_Energy_ev -0.828

PM7_Electrophilicity_ev 0.9285024154589372

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

SMILES c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)[O-])NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)O)CSc1ccc(cc1N(=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)/p-1/fC11H10N3O7S/h12H/q-1

InChI_3D 1S/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)/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:m/E:m/CRV:13.5,14.5/rA:32cCCCCCCCCCCCNNNOOOOOOO-SHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7;;s8s10;s7s11;s4;s5;d13;d14;d7;d8;d13;d14;s8;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s11;s12;/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;

Duplicates ChEBI7426_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7426_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7426_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7426_t1.sdf

Formula	C₁₁H₁₀N₃O₇S
MW	328.28
InChIKey	DKCMLZRPNSABAR-QPSFQITGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	2.6217
PSA	183.34
MR	79.8085
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.31286
PM7_Total_Energy_ev	-4285.42926
PM7_Electronic_Energy_ev	-28288.52014
PM7_Dipole_Debye	7.28033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.792
PM7_LUMO_Energy_ev	0.832
PM7_COSMO_Area_square_ang	294.49
PM7_COSMO_Volue_cubic_ang	346.59
PM7_Electron_Affinity_ev	-0.832
PM7_Ionization_Energy_ev	5.792
PM7_Energy_Gap_ev	6.624
PM7_Global_Hardness_ev	3.312
PM7_Global_Softness_ev	0.30193236714975846
PM7_Chemical_Potential_ev	-2.48
PM7_Electronigativity_ev	2.48
PM7_Back_Donation_Energy_ev	-0.828
PM7_Electrophilicity_ev	0.9285024154589372
OPENEYE_Name	(2~{R})-2-acetamido-3-(2,4-dinitrophenyl)sulfanyl-propanoate
SMILES	c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)[O-])NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CSc1ccc(cc1N(=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)/p-1/fC11H10N3O7S/h12H/q-1
InChI_3D	1S/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)/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:m/E:m/CRV:13.5,14.5/rA:32cCCCCCCCCCCCNNNOOOOOOO-SHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7;;s8s10;s7s11;s4;s5;d13;d14;d7;d8;d13;d14;s8;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s11;s12;/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;
Duplicates	ChEBI7426_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7426_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7426_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7426_t1.sdf