CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105842_p0_t1 (6089)

Formula C₁₄H₂₃N₄O₆S

MW 375.42

InChIKey MTRGYDWWBARAKC-RJBSXCQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 1.9988

PSA 141.84

MR 97.2037

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.42584

PM7_Total_Energy_ev -4710.41461

PM7_Electronic_Energy_ev -37418.58053

PM7_Dipole_Debye 22.07989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.597

PM7_LUMO_Energy_ev -4.031

PM7_COSMO_Area_square_ang 356.14

PM7_COSMO_Volue_cubic_ang 436.12

PM7_Electron_Affinity_ev 4.031

PM7_Ionization_Energy_ev 12.597

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -8.314

PM7_Electronigativity_ev 8.314

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 8.069413495213634

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

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

Canonical_SMILES C[NH+](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/p+1/fC14H23N4O6S/h15H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:7,8,10,11,9,2,1,13,12,3,6,4,5,14,18,16,15,17,19,20,21,22,23,24,25/E:(1,2)(3,4)(19,20)(21,22)(23,24)/F:m/E:m/CRV:17.5,18.5,25.6/rA:48cCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;;s12;s4s7s8;s5;s9s12;s14;s10s11s13;d15;d15;d17;d17;;;s6s16d23d24;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s18;/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;-3.0981,4.6444,0;-3.4641,6.0104,0;-.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;-3.5311,4.8944,0;-2.6651,4.3944,0;-3.3481,4.2114,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-3.8971,6.2604,0;-1.116,4.0774,0;-.616,4.9434,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-2.3481,5.9434,0;

Duplicates CHEMBL105842_p0_t1;CHEMBL105842_p7_t0;CHEMBL105842_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105842_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105842_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105842_p0_t1.sdf

Formula	C₁₄H₂₃N₄O₆S
MW	375.42
InChIKey	MTRGYDWWBARAKC-RJBSXCQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	1.9988
PSA	141.84
MR	97.2037
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.42584
PM7_Total_Energy_ev	-4710.41461
PM7_Electronic_Energy_ev	-37418.58053
PM7_Dipole_Debye	22.07989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.597
PM7_LUMO_Energy_ev	-4.031
PM7_COSMO_Area_square_ang	356.14
PM7_COSMO_Volue_cubic_ang	436.12
PM7_Electron_Affinity_ev	4.031
PM7_Ionization_Energy_ev	12.597
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-8.314
PM7_Electronigativity_ev	8.314
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	8.069413495213634
OPENEYE_Name	dimethyl-[2-[methyl-[4-(1-methyl-1-nitro-ethyl)-3-nitro-phenyl]sulfonyl-amino]ethyl]ammonium
SMILES	c1cc(cc(c1C(C)(C)N(=O)=O)N(=O)=O)S(=O)(=O)N(C)CC[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC14H23N4O6S/h15H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:7,8,10,11,9,2,1,13,12,3,6,4,5,14,18,16,15,17,19,20,21,22,23,24,25/E:(1,2)(3,4)(19,20)(21,22)(23,24)/F:m/E:m/CRV:17.5,18.5,25.6/rA:48cCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;;s12;s4s7s8;s5;s9s12;s14;s10s11s13;d15;d15;d17;d17;;;s6s16d23d24;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s18;/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;-3.0981,4.6444,0;-3.4641,6.0104,0;-.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;-3.5311,4.8944,0;-2.6651,4.3944,0;-3.3481,4.2114,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-3.8971,6.2604,0;-1.116,4.0774,0;-.616,4.9434,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-2.3481,5.9434,0;
Duplicates	CHEMBL105842_p0_t1;CHEMBL105842_p7_t0;CHEMBL105842_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105842_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105842_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105842_p0_t1.sdf