CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105842_p0_t0 (6088)

Formula C₁₄H₂₂N₄O₆S

MW 374.41

InChIKey MTRGYDWWBARAKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP 3.1987

PSA 148.32

MR 92.785

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.65065

PM7_Total_Energy_ev -4703.37115

PM7_Electronic_Energy_ev -36603.27862

PM7_Dipole_Debye 4.42609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 363.4

PM7_COSMO_Volue_cubic_ang 430.64

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 7.377

PM7_Global_Hardness_ev 3.6885

PM7_Global_Softness_ev 0.27111291853056796

PM7_Chemical_Potential_ev -5.3425

PM7_Electronigativity_ev 5.3425

PM7_Back_Donation_Energy_ev -0.922125

PM7_Electrophilicity_ev 3.8690939745153856

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-~{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(C)C

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

InChI 1/C14H22N4O6S/c1-14(2,18(21)22)12-7-6-11(10-13(12)17(19)20)25(23,24)16(5)9-8-15(3)4/h6-7,10H,8-9H2,1-5H3

InChI_3D 1S/C14H24N4O6S/c1-14(2,18(21)22)12-7-6-11(10-13(12)17(19)20)25(23,24)16(5)9-8-15(3)4/h6-7,10H,8-9H2,1-5H3,(H,19,20)(H,21,22)

AuxInfo 1/0/N:7,8,9,10,11,2,1,12,13,3,6,4,5,14,15,16,17,18,19,21,20,22,23,24,25/E:(1,2)(3,4)(19,20)(21,22)(23,24)/CRV:17.5,18.5,25.6/rA:47cCCCCCCCCCCCCCCNNN+N+O-O-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;;s12;s4s7s8;s9s10s12;s11s13;s5;s14;s17;s18;d17;d18;;;s6s16d23d24;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;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;2.5981,6.5104,0;3.4641,5.0104,0;-.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;2.0981,6.5104,0;3.0981,6.5104,0;2.5981,7.0104,0;3.7141,5.4434,0;3.2141,4.5774,0;3.8971,4.7604,0;-.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;

Duplicates CHEMBL105842_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105842_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105842_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105842_p0_t0.sdf

Formula	C₁₄H₂₂N₄O₆S
MW	374.41
InChIKey	MTRGYDWWBARAKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	3.1987
PSA	148.32
MR	92.785
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.65065
PM7_Total_Energy_ev	-4703.37115
PM7_Electronic_Energy_ev	-36603.27862
PM7_Dipole_Debye	4.42609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	363.4
PM7_COSMO_Volue_cubic_ang	430.64
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	7.377
PM7_Global_Hardness_ev	3.6885
PM7_Global_Softness_ev	0.27111291853056796
PM7_Chemical_Potential_ev	-5.3425
PM7_Electronigativity_ev	5.3425
PM7_Back_Donation_Energy_ev	-0.922125
PM7_Electrophilicity_ev	3.8690939745153856
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-~{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(C)C
Canonical_SMILES	CN(CCN(S(=O)(=O)c1ccc(c(c1)[N](=O)O)C([N](=O)O)(C)C)C)C
InChI	1/C14H22N4O6S/c1-14(2,18(21)22)12-7-6-11(10-13(12)17(19)20)25(23,24)16(5)9-8-15(3)4/h6-7,10H,8-9H2,1-5H3
InChI_3D	1S/C14H24N4O6S/c1-14(2,18(21)22)12-7-6-11(10-13(12)17(19)20)25(23,24)16(5)9-8-15(3)4/h6-7,10H,8-9H2,1-5H3,(H,19,20)(H,21,22)
AuxInfo	1/0/N:7,8,9,10,11,2,1,12,13,3,6,4,5,14,15,16,17,18,19,21,20,22,23,24,25/E:(1,2)(3,4)(19,20)(21,22)(23,24)/CRV:17.5,18.5,25.6/rA:47cCCCCCCCCCCCCCCNNN+N+O-O-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;;s12;s4s7s8;s9s10s12;s11s13;s5;s14;s17;s18;d17;d18;;;s6s16d23d24;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;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;2.5981,6.5104,0;3.4641,5.0104,0;-.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;2.0981,6.5104,0;3.0981,6.5104,0;2.5981,7.0104,0;3.7141,5.4434,0;3.2141,4.5774,0;3.8971,4.7604,0;-.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;
Duplicates	CHEMBL105842_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105842_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105842_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105842_p0_t0.sdf