CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105829_p0_t1 (6075)

Formula C₁₂H₁₉N₄O₆S

MW 347.37

InChIKey GRGPXGNOIUAWRG-WPDKIYOPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.0962

PSA 165.04

MR 87.4011

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.36725

PM7_Total_Energy_ev -4411.11096

PM7_Electronic_Energy_ev -33107.34721

PM7_Dipole_Debye 22.56904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.908

PM7_LUMO_Energy_ev -4.325

PM7_COSMO_Area_square_ang 320.23

PM7_COSMO_Volue_cubic_ang 381.28

PM7_Electron_Affinity_ev 4.325

PM7_Ionization_Energy_ev 12.908

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -8.6165

PM7_Electronigativity_ev 8.6165

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 8.650130752650588

OPENEYE_Name 2-[methyl-[4-(1-methyl-1-nitro-ethyl)-3-nitro-phenyl]sulfonyl-amino]ethylammonium

SMILES c1cc(cc(c1C(C)(C)N(=O)=O)N(=O)=O)S(=O)(=O)N(C)CC[NH3+]

Canonical_SMILES [NH3+]CCN(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/p+1/fC12H19N4O6S/h13H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:7,8,9,2,1,11,10,3,6,4,5,12,16,14,13,15,17,18,19,20,21,22,23/E:(1,2)(17,18)(19,20)(21,22)/F:m/E:m/CRV:15.5,16.5,23.6/rA:42cCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s10;s4s7s8;s5;s9s10;s12;s11;d13;d13;d15;d15;;;s6s14d21d22;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s16;s16;s16;/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;-.866,4.5104,0;-1.7321,5.0104,0;0,-1,0;2.3818,-.3797,0;0,4.0104,0;0,-2,0;-2.5981,5.5104,0;3.2485,.119,0;2.3803,-1.3797,0;.866,-2.5,0;-.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;-1.116,4.0774,0;-.616,4.9434,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-3.0311,5.7604,0;

Duplicates CHEMBL105829_p0_t1;CHEMBL105829_p7_t0;CHEMBL105829_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105829_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105829_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105829_p0_t1.sdf

Formula	C₁₂H₁₉N₄O₆S
MW	347.37
InChIKey	GRGPXGNOIUAWRG-WPDKIYOPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.0962
PSA	165.04
MR	87.4011
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.36725
PM7_Total_Energy_ev	-4411.11096
PM7_Electronic_Energy_ev	-33107.34721
PM7_Dipole_Debye	22.56904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.908
PM7_LUMO_Energy_ev	-4.325
PM7_COSMO_Area_square_ang	320.23
PM7_COSMO_Volue_cubic_ang	381.28
PM7_Electron_Affinity_ev	4.325
PM7_Ionization_Energy_ev	12.908
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-8.6165
PM7_Electronigativity_ev	8.6165
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	8.650130752650588
OPENEYE_Name	2-[methyl-[4-(1-methyl-1-nitro-ethyl)-3-nitro-phenyl]sulfonyl-amino]ethylammonium
SMILES	c1cc(cc(c1C(C)(C)N(=O)=O)N(=O)=O)S(=O)(=O)N(C)CC[NH3+]
Canonical_SMILES	[NH3+]CCN(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/p+1/fC12H19N4O6S/h13H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:7,8,9,2,1,11,10,3,6,4,5,12,16,14,13,15,17,18,19,20,21,22,23/E:(1,2)(17,18)(19,20)(21,22)/F:m/E:m/CRV:15.5,16.5,23.6/rA:42cCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s10;s4s7s8;s5;s9s10;s12;s11;d13;d13;d15;d15;;;s6s14d21d22;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s16;s16;s16;/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;-.866,4.5104,0;-1.7321,5.0104,0;0,-1,0;2.3818,-.3797,0;0,4.0104,0;0,-2,0;-2.5981,5.5104,0;3.2485,.119,0;2.3803,-1.3797,0;.866,-2.5,0;-.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;-1.116,4.0774,0;-.616,4.9434,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-3.0311,5.7604,0;
Duplicates	CHEMBL105829_p0_t1;CHEMBL105829_p7_t0;CHEMBL105829_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105829_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105829_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105829_p0_t1.sdf