CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105829_p0_t0 (6074)

Formula C₁₂H₁₈N₄O₆S

MW 346.36

InChIKey GRGPXGNOIUAWRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.91

logP 3.2961

PSA 171.1

MR 82.9824

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.94814

PM7_Total_Energy_ev -4403.78354

PM7_Electronic_Energy_ev -32387.46357

PM7_Dipole_Debye 5.12989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.798

PM7_LUMO_Energy_ev -1.725

PM7_COSMO_Area_square_ang 326.14

PM7_COSMO_Volue_cubic_ang 384.28

PM7_Electron_Affinity_ev 1.725

PM7_Ionization_Energy_ev 9.798

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -5.7615

PM7_Electronigativity_ev 5.7615

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 4.111839743589743

OPENEYE_Name ~{N}-(2-aminoethyl)-~{N}-methyl-4-(1-methyl-1-nitro-ethyl)-3-nitro-benzenesulfonamide

SMILES c1cc(cc(c1C(C)(C)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)N(C)CCN

Canonical_SMILES NCCN(S(=O)(=O)c1ccc(c(c1)[N](=O)O)C([N](=O)O)(C)C)C

InChI 1/C12H18N4O6S/c1-12(2,16(19)20)10-5-4-9(8-11(10)15(17)18)23(21,22)14(3)7-6-13/h4-5,8H,6-7,13H2,1-3H3

InChI_3D 1S/C12H20N4O6S/c1-12(2,16(19)20)10-5-4-9(8-11(10)15(17)18)23(21,22)14(3)7-6-13/h4-5,8H,6-7,13H2,1-3H3,(H,17,18)(H,19,20)

AuxInfo 1/0/N:7,8,9,2,1,10,11,3,6,4,5,12,13,14,15,16,17,19,18,20,21,22,23/E:(1,2)(17,18)(19,20)(21,22)/CRV:15.5,16.5,23.6/rA:41cCCCCCCCCCCCCNNN+N+O-O-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s10;s4s7s8;s10;s9s11;s5;s12;s15;s16;d15;d16;;;s6s14d21d22;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;1,-1,0;-1,-1,0;-.866,4.5104,0;1.7321,5.0104,0;.866,4.5104,0;0,-1,0;2.5981,5.5104,0;0,4.0104,0;2.3818,-.3797,0;0,-2,0;3.2485,.119,0;.866,-2.5,0;2.3803,-1.3797,0;-.866,-2.5,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;1.4821,5.4434,0;1.9821,4.5774,0;1.116,4.0774,0;.616,4.9434,0;2.5981,6.0104,0;3.0311,5.2604,0;

Duplicates CHEMBL105829_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105829_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105829_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105829_p0_t0.sdf

Formula	C₁₂H₁₈N₄O₆S
MW	346.36
InChIKey	GRGPXGNOIUAWRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.91
logP	3.2961
PSA	171.1
MR	82.9824
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.94814
PM7_Total_Energy_ev	-4403.78354
PM7_Electronic_Energy_ev	-32387.46357
PM7_Dipole_Debye	5.12989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.798
PM7_LUMO_Energy_ev	-1.725
PM7_COSMO_Area_square_ang	326.14
PM7_COSMO_Volue_cubic_ang	384.28
PM7_Electron_Affinity_ev	1.725
PM7_Ionization_Energy_ev	9.798
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-5.7615
PM7_Electronigativity_ev	5.7615
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	4.111839743589743
OPENEYE_Name	~{N}-(2-aminoethyl)-~{N}-methyl-4-(1-methyl-1-nitro-ethyl)-3-nitro-benzenesulfonamide
SMILES	c1cc(cc(c1C(C)(C)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)N(C)CCN
Canonical_SMILES	NCCN(S(=O)(=O)c1ccc(c(c1)[N](=O)O)C([N](=O)O)(C)C)C
InChI	1/C12H18N4O6S/c1-12(2,16(19)20)10-5-4-9(8-11(10)15(17)18)23(21,22)14(3)7-6-13/h4-5,8H,6-7,13H2,1-3H3
InChI_3D	1S/C12H20N4O6S/c1-12(2,16(19)20)10-5-4-9(8-11(10)15(17)18)23(21,22)14(3)7-6-13/h4-5,8H,6-7,13H2,1-3H3,(H,17,18)(H,19,20)
AuxInfo	1/0/N:7,8,9,2,1,10,11,3,6,4,5,12,13,14,15,16,17,19,18,20,21,22,23/E:(1,2)(17,18)(19,20)(21,22)/CRV:15.5,16.5,23.6/rA:41cCCCCCCCCCCCCNNN+N+O-O-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s10;s4s7s8;s10;s9s11;s5;s12;s15;s16;d15;d16;;;s6s14d21d22;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;1,-1,0;-1,-1,0;-.866,4.5104,0;1.7321,5.0104,0;.866,4.5104,0;0,-1,0;2.5981,5.5104,0;0,4.0104,0;2.3818,-.3797,0;0,-2,0;3.2485,.119,0;.866,-2.5,0;2.3803,-1.3797,0;-.866,-2.5,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;1.4821,5.4434,0;1.9821,4.5774,0;1.116,4.0774,0;.616,4.9434,0;2.5981,6.0104,0;3.0311,5.2604,0;
Duplicates	CHEMBL105829_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105829_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105829_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105829_p0_t0.sdf