CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112126_t0 (13264)

Formula C₁₀H₁₁N₃O₅S

MW 285.27

InChIKey MHMZXRYUBXMUFQ-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP 2.1779

PSA 138.28

MR 69.9004

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.26249

PM7_Total_Energy_ev -3583.94187

PM7_Electronic_Energy_ev -22898.53786

PM7_Dipole_Debye 8.40483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.698

PM7_LUMO_Energy_ev -1.728

PM7_COSMO_Area_square_ang 272.34

PM7_COSMO_Volue_cubic_ang 301.86

PM7_Electron_Affinity_ev 1.728

PM7_Ionization_Energy_ev 10.698

PM7_Energy_Gap_ev 8.97

PM7_Global_Hardness_ev 4.485

PM7_Global_Softness_ev 0.2229654403567447

PM7_Chemical_Potential_ev -6.213

PM7_Electronigativity_ev 6.213

PM7_Back_Donation_Energy_ev -1.12125

PM7_Electrophilicity_ev 4.303385618729097

OPENEYE_Name 5-(aziridin-1-yl)-2-methylsulfonyl-4-nitro-benzamide

SMILES c1c(c(cc(c1N2CC2)[N+](=O)[O-])S(=O)(=O)C)C(=O)N

Canonical_SMILES NC(=O)c1cc(N2CC2)c(cc1S(=O)(=O)C)[N](=O)O

InChI 1/C10H11N3O5S/c1-19(17,18)9-5-8(13(15)16)7(12-2-3-12)4-6(9)10(11)14/h4-5H,2-3H2,1H3,(H2,11,14)/f/h11H2

InChI_3D 1S/C10H12N3O5S/c1-19(17,18)9-5-8(13(15)16)7(12-2-3-12)4-6(9)10(11)14/h4-5H,2-3H2,1H3,(H2,11,14)(H,15,16)

AuxInfo 1/1/N:10,8,9,1,2,3,4,5,6,7,12,11,13,15,14,16,17,18,19/E:(2,3)(15,16)(17,18)/F:m/E:m/CRV:13.5,19.6/rA:30nCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;;s8;;s4s8s9;s7;s5;s13;d7;d13;;;s6s10d17d18;s1;s2;s8;s8;s9;s9;s10;s10;s10;s12;s12;/rC:-.3675,2.3657,0;1.3675,3.3709,0;-.3675,3.3709,0;.5,1.8682,0;1.3675,2.3657,0;.5,3.8786,0;-1.8856,4.2414,0;;1,0,0;.5,5.8786,0;.5,.8682,0;-2.7502,3.7389,0;2.2328,1.8644,0;3.0995,2.3632,0;-1.8886,5.2414,0;2.2313,.8644,0;-.5,4.8786,0;1.5,4.8786,0;.5,4.8786,0;-.8001,2.1151,0;1.8012,3.6196,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;0,5.8786,0;1,5.8786,0;.5,6.3786,0;-2.7487,3.2389,0;-3.1839,3.9876,0;

Duplicates CHEMBL112126_t0;CHEMBL112126_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112126_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112126_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112126_t0.sdf

Formula	C₁₀H₁₁N₃O₅S
MW	285.27
InChIKey	MHMZXRYUBXMUFQ-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	2.1779
PSA	138.28
MR	69.9004
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.26249
PM7_Total_Energy_ev	-3583.94187
PM7_Electronic_Energy_ev	-22898.53786
PM7_Dipole_Debye	8.40483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.698
PM7_LUMO_Energy_ev	-1.728
PM7_COSMO_Area_square_ang	272.34
PM7_COSMO_Volue_cubic_ang	301.86
PM7_Electron_Affinity_ev	1.728
PM7_Ionization_Energy_ev	10.698
PM7_Energy_Gap_ev	8.97
PM7_Global_Hardness_ev	4.485
PM7_Global_Softness_ev	0.2229654403567447
PM7_Chemical_Potential_ev	-6.213
PM7_Electronigativity_ev	6.213
PM7_Back_Donation_Energy_ev	-1.12125
PM7_Electrophilicity_ev	4.303385618729097
OPENEYE_Name	5-(aziridin-1-yl)-2-methylsulfonyl-4-nitro-benzamide
SMILES	c1c(c(cc(c1N2CC2)[N+](=O)[O-])S(=O)(=O)C)C(=O)N
Canonical_SMILES	NC(=O)c1cc(N2CC2)c(cc1S(=O)(=O)C)[N](=O)O
InChI	1/C10H11N3O5S/c1-19(17,18)9-5-8(13(15)16)7(12-2-3-12)4-6(9)10(11)14/h4-5H,2-3H2,1H3,(H2,11,14)/f/h11H2
InChI_3D	1S/C10H12N3O5S/c1-19(17,18)9-5-8(13(15)16)7(12-2-3-12)4-6(9)10(11)14/h4-5H,2-3H2,1H3,(H2,11,14)(H,15,16)
AuxInfo	1/1/N:10,8,9,1,2,3,4,5,6,7,12,11,13,15,14,16,17,18,19/E:(2,3)(15,16)(17,18)/F:m/E:m/CRV:13.5,19.6/rA:30nCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;;s8;;s4s8s9;s7;s5;s13;d7;d13;;;s6s10d17d18;s1;s2;s8;s8;s9;s9;s10;s10;s10;s12;s12;/rC:-.3675,2.3657,0;1.3675,3.3709,0;-.3675,3.3709,0;.5,1.8682,0;1.3675,2.3657,0;.5,3.8786,0;-1.8856,4.2414,0;;1,0,0;.5,5.8786,0;.5,.8682,0;-2.7502,3.7389,0;2.2328,1.8644,0;3.0995,2.3632,0;-1.8886,5.2414,0;2.2313,.8644,0;-.5,4.8786,0;1.5,4.8786,0;.5,4.8786,0;-.8001,2.1151,0;1.8012,3.6196,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;0,5.8786,0;1,5.8786,0;.5,6.3786,0;-2.7487,3.2389,0;-3.1839,3.9876,0;
Duplicates	CHEMBL112126_t0;CHEMBL112126_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112126_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112126_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112126_t0.sdf