CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107465_p0_t1 (7967)

Formula C₁₂H₂₀N₅O₆S

MW 362.38

InChIKey KRGLDYNDOKLZTB-PVMLIJPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.22

logP 1.2036

PSA 172.54

MR 86.6905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.2123

PM7_Total_Energy_ev -4612.91423

PM7_Electronic_Energy_ev -35980.27883

PM7_Dipole_Debye 14.52153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.581

PM7_LUMO_Energy_ev -3.874

PM7_COSMO_Area_square_ang 325.82

PM7_COSMO_Volue_cubic_ang 403.8

PM7_Electron_Affinity_ev 3.874

PM7_Ionization_Energy_ev 12.581

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -8.2275

PM7_Electronigativity_ev 8.2275

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 7.774406368439187

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

SMILES c1cc(cc(c1CONC(=O)N)N(=O)=O)S(=O)(=O)N(C)CC[NH2+]C

Canonical_SMILES C[NH2+]CCN(S(=O)(=O)c1ccc(c(c1)N(=O)=O)CONC(=O)N)C

InChI 1/C12H19N5O6S/c1-14-5-6-16(2)24(21,22)10-4-3-9(8-23-15-12(13)18)11(7-10)17(19)20/h3-4,7,14H,5-6,8H2,1-2H3,(H3,13,15,18)/p+1/fC12H20N5O6S/h14-15H,13H2/q+1

InChI_3D 1S/C12H19N5O6S/c1-14-5-6-16(2)24(21,22)10-4-3-9(8-23-15-12(13)18)11(7-10)17(19)20/h3-4,7,14H,5-6,8H2,1-2H3,(H3,13,15,18)/p+1

AuxInfo 1/1/N:9,8,1,2,12,11,3,10,4,6,5,7,13,17,14,16,15,18,19,20,21,22,23,24/E:(19,20)(21,22)/F:m/E:m/CRV:17.5,24.6/rA:44cCCCCCCCCCCCCNNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;;s11;s7;s7;s5;s8s11;s9s12;d7;d15;d15;;;s10s14;s6s16d21d22;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-.866,-3.5,0;-.866,4.5104,0;3.4641,6.0104,0;0,-1,0;.866,4.5104,0;1.7321,5.0104,0;-1.7321,-4,0;-.866,-2.5,0;1.7328,-.0038,0;0,4.0104,0;2.5981,5.5104,0;0,-4,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;3.2141,6.4434,0;3.7141,5.5774,0;3.8971,6.2604,0;.5,-1,0;-.5,-1,0;1.116,4.0774,0;.616,4.9434,0;1.4821,5.4434,0;1.9821,4.5774,0;-1.7321,-4.5,0;-2.1651,-3.75,0;-1.299,-2.25,0;2.8481,5.0774,0;2.3481,5.9434,0;

Duplicates CHEMBL107465_p0_t1;CHEMBL107465_p7_t0;CHEMBL107465_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107465_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107465_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107465_p0_t1.sdf

Formula	C₁₂H₂₀N₅O₆S
MW	362.38
InChIKey	KRGLDYNDOKLZTB-PVMLIJPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.22
logP	1.2036
PSA	172.54
MR	86.6905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.2123
PM7_Total_Energy_ev	-4612.91423
PM7_Electronic_Energy_ev	-35980.27883
PM7_Dipole_Debye	14.52153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.581
PM7_LUMO_Energy_ev	-3.874
PM7_COSMO_Area_square_ang	325.82
PM7_COSMO_Volue_cubic_ang	403.8
PM7_Electron_Affinity_ev	3.874
PM7_Ionization_Energy_ev	12.581
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-8.2275
PM7_Electronigativity_ev	8.2275
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	7.774406368439187
OPENEYE_Name	methyl-[2-[methyl-[3-nitro-4-(ureidooxymethyl)phenyl]sulfonyl-amino]ethyl]ammonium
SMILES	c1cc(cc(c1CONC(=O)N)N(=O)=O)S(=O)(=O)N(C)CC[NH2+]C
Canonical_SMILES	C[NH2+]CCN(S(=O)(=O)c1ccc(c(c1)N(=O)=O)CONC(=O)N)C
InChI	1/C12H19N5O6S/c1-14-5-6-16(2)24(21,22)10-4-3-9(8-23-15-12(13)18)11(7-10)17(19)20/h3-4,7,14H,5-6,8H2,1-2H3,(H3,13,15,18)/p+1/fC12H20N5O6S/h14-15H,13H2/q+1
InChI_3D	1S/C12H19N5O6S/c1-14-5-6-16(2)24(21,22)10-4-3-9(8-23-15-12(13)18)11(7-10)17(19)20/h3-4,7,14H,5-6,8H2,1-2H3,(H3,13,15,18)/p+1
AuxInfo	1/1/N:9,8,1,2,12,11,3,10,4,6,5,7,13,17,14,16,15,18,19,20,21,22,23,24/E:(19,20)(21,22)/F:m/E:m/CRV:17.5,24.6/rA:44cCCCCCCCCCCCCNNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;;s11;s7;s7;s5;s8s11;s9s12;d7;d15;d15;;;s10s14;s6s16d21d22;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-.866,-3.5,0;-.866,4.5104,0;3.4641,6.0104,0;0,-1,0;.866,4.5104,0;1.7321,5.0104,0;-1.7321,-4,0;-.866,-2.5,0;1.7328,-.0038,0;0,4.0104,0;2.5981,5.5104,0;0,-4,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;3.2141,6.4434,0;3.7141,5.5774,0;3.8971,6.2604,0;.5,-1,0;-.5,-1,0;1.116,4.0774,0;.616,4.9434,0;1.4821,5.4434,0;1.9821,4.5774,0;-1.7321,-4.5,0;-2.1651,-3.75,0;-1.299,-2.25,0;2.8481,5.0774,0;2.3481,5.9434,0;
Duplicates	CHEMBL107465_p0_t1;CHEMBL107465_p7_t0;CHEMBL107465_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107465_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107465_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107465_p0_t1.sdf