CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107465_p0_t0 (7966)

Formula C₁₂H₁₉N₅O₆S

MW 361.37

InChIKey KRGLDYNDOKLZTB-QZINJFTLNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.83

logP 2.5121

PSA 171.8

MR 83.8523

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.391

PM7_Total_Energy_ev -4605.29791

PM7_Electronic_Energy_ev -34700.43002

PM7_Dipole_Debye 5.94304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 335.84

PM7_COSMO_Volue_cubic_ang 403.22

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.4726692538648267

OPENEYE_Name [4-[methyl-[2-(methylamino)ethyl]sulfamoyl]-2-nitro-phenyl]methoxyurea

SMILES c1cc(cc(c1CONC(=O)N)[N+](=O)[O-])S(=O)(=O)N(C)CCNC

Canonical_SMILES CNCCN(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)/f/h15H,13H2

InChI_3D 1S/C12H20N5O6S/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,(H,19,20)(H3,13,15,18)

AuxInfo 1/1/N:8,9,1,2,11,12,3,10,4,6,5,7,13,15,14,16,17,19,18,20,21,22,23,24/E:(19,20)(21,22)/F:m/E:m/CRV:17.5,24.6/rA:43cCCCCCCCCCCCCNNNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;;s11;s7;s7;s8s11;s9s12;s5;s17;d7;d17;;;s10s14;s6s16d21d22;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-.866,-3.5,0;3.4641,5.0104,0;-.866,4.5104,0;0,-1,0;1.7321,5.0104,0;.866,4.5104,0;-1.7321,-4,0;-.866,-2.5,0;2.5981,5.5104,0;0,4.0104,0;1.7328,-.0038,0;2.5995,.495,0;0,-4,0;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;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;.5,-1,0;-.5,-1,0;1.4821,5.4434,0;1.9821,4.5774,0;1.116,4.0774,0;.616,4.9434,0;-1.7321,-4.5,0;-2.1651,-3.75,0;-1.299,-2.25,0;2.5981,6.0104,0;

Duplicates CHEMBL107465_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107465_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107465_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107465_p0_t0.sdf

Formula	C₁₂H₁₉N₅O₆S
MW	361.37
InChIKey	KRGLDYNDOKLZTB-QZINJFTLNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.83
logP	2.5121
PSA	171.8
MR	83.8523
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.391
PM7_Total_Energy_ev	-4605.29791
PM7_Electronic_Energy_ev	-34700.43002
PM7_Dipole_Debye	5.94304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	335.84
PM7_COSMO_Volue_cubic_ang	403.22
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.4726692538648267
OPENEYE_Name	[4-[methyl-[2-(methylamino)ethyl]sulfamoyl]-2-nitro-phenyl]methoxyurea
SMILES	c1cc(cc(c1CONC(=O)N)[N+](=O)[O-])S(=O)(=O)N(C)CCNC
Canonical_SMILES	CNCCN(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)/f/h15H,13H2
InChI_3D	1S/C12H20N5O6S/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,(H,19,20)(H3,13,15,18)
AuxInfo	1/1/N:8,9,1,2,11,12,3,10,4,6,5,7,13,15,14,16,17,19,18,20,21,22,23,24/E:(19,20)(21,22)/F:m/E:m/CRV:17.5,24.6/rA:43cCCCCCCCCCCCCNNNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;;s11;s7;s7;s8s11;s9s12;s5;s17;d7;d17;;;s10s14;s6s16d21d22;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-.866,-3.5,0;3.4641,5.0104,0;-.866,4.5104,0;0,-1,0;1.7321,5.0104,0;.866,4.5104,0;-1.7321,-4,0;-.866,-2.5,0;2.5981,5.5104,0;0,4.0104,0;1.7328,-.0038,0;2.5995,.495,0;0,-4,0;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;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;.5,-1,0;-.5,-1,0;1.4821,5.4434,0;1.9821,4.5774,0;1.116,4.0774,0;.616,4.9434,0;-1.7321,-4.5,0;-2.1651,-3.75,0;-1.299,-2.25,0;2.5981,6.0104,0;
Duplicates	CHEMBL107465_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107465_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107465_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107465_p0_t0.sdf