CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111412_s0_p7 (12427)

Formula C₁₂H₁₈N₃O₂S

MW 268.35

InChIKey RTLHZOWTPGNYAU-BKOILWCXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 2.1232

PSA 90.43

MR 81.4821

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.52121

PM7_Total_Energy_ev -3036.55672

PM7_Electronic_Energy_ev -21406.7495

PM7_Dipole_Debye 10.02812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.24

PM7_LUMO_Energy_ev -4.031

PM7_COSMO_Area_square_ang 276.38

PM7_COSMO_Volue_cubic_ang 314.15

PM7_Electron_Affinity_ev 4.031

PM7_Ionization_Energy_ev 12.24

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -8.1355

PM7_Electronigativity_ev 8.1355

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 8.062658088683152

OPENEYE_Name ~{N}-[3-[[(5~{R})-4,5-dihydro-1~{H}-imidazol-3-ium-5-yl]methyl]phenyl]ethanesulfonamide

SMILES c1cc(cc(c1)NS(=O)(=O)CC)CC2C[NH+]=CN2

Canonical_SMILES CCS(=O)(=O)Nc1cccc(c1)C[C@H]1NC=[NH]C1

InChI 1/C12H17N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,9,12,15H,2,7-8H2,1H3,(H,13,14)/p+1/fC12H18N3O2S/h13-14H/q+1

InChI_3D 1S/C12H18N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,9,12-15H,2,7-8H2,1H3/t12-/m1/s1

AuxInfo 1/1/N:10,12,1,2,3,4,11,8,7,5,6,9,13,14,15,16,17,18/E:(16,17)/F:m/E:m/CRV:18.6/rA:36cCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;s5s9;s10;d7s8;s7s9;s6;;;s12s15d16d17;s1;s2;s3;s4;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s13;/rC:-3.1899,4.1948,0;-2.6849,3.3316,0;-2.6897,5.0667,0;-1.1847,4.2035,0;-1.6848,3.3315,0;-1.6846,5.0755,0;1.3131,.9519,0;;-.3065,.9519,0;2.186,6.6021,0;-1.1836,2.4662,0;1.186,6.5992,0;1.0014,0,0;.5007,1.5426,0;-.814,6.5935,0;.1832,7.5964,0;.1889,5.5964,0;.186,6.5964,0;-3.6898,4.1926,0;-2.9336,2.8979,0;-2.9422,5.4983,0;-.6847,4.2035,0;1.7888,1.1058,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;2.1875,6.1021,0;2.1846,7.1021,0;2.686,6.6035,0;-.751,2.7168,0;-1.6163,2.2156,0;1.1846,7.0992,0;1.1875,6.0992,0;.4999,2.0426,0;-1.0652,7.0258,0;1.2948,-.4048,0;

Duplicates CHEMBL111412_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111412_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111412_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111412_s0_p7.sdf

Formula	C₁₂H₁₈N₃O₂S
MW	268.35
InChIKey	RTLHZOWTPGNYAU-BKOILWCXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	2.1232
PSA	90.43
MR	81.4821
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.52121
PM7_Total_Energy_ev	-3036.55672
PM7_Electronic_Energy_ev	-21406.7495
PM7_Dipole_Debye	10.02812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.24
PM7_LUMO_Energy_ev	-4.031
PM7_COSMO_Area_square_ang	276.38
PM7_COSMO_Volue_cubic_ang	314.15
PM7_Electron_Affinity_ev	4.031
PM7_Ionization_Energy_ev	12.24
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-8.1355
PM7_Electronigativity_ev	8.1355
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	8.062658088683152
OPENEYE_Name	~{N}-[3-[[(5~{R})-4,5-dihydro-1~{H}-imidazol-3-ium-5-yl]methyl]phenyl]ethanesulfonamide
SMILES	c1cc(cc(c1)NS(=O)(=O)CC)CC2C[NH+]=CN2
Canonical_SMILES	CCS(=O)(=O)Nc1cccc(c1)C[C@H]1NC=[NH]C1
InChI	1/C12H17N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,9,12,15H,2,7-8H2,1H3,(H,13,14)/p+1/fC12H18N3O2S/h13-14H/q+1
InChI_3D	1S/C12H18N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12-8-13-9-14-12/h3-6,9,12-15H,2,7-8H2,1H3/t12-/m1/s1
AuxInfo	1/1/N:10,12,1,2,3,4,11,8,7,5,6,9,13,14,15,16,17,18/E:(16,17)/F:m/E:m/CRV:18.6/rA:36cCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;s5s9;s10;d7s8;s7s9;s6;;;s12s15d16d17;s1;s2;s3;s4;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s13;/rC:-3.1899,4.1948,0;-2.6849,3.3316,0;-2.6897,5.0667,0;-1.1847,4.2035,0;-1.6848,3.3315,0;-1.6846,5.0755,0;1.3131,.9519,0;;-.3065,.9519,0;2.186,6.6021,0;-1.1836,2.4662,0;1.186,6.5992,0;1.0014,0,0;.5007,1.5426,0;-.814,6.5935,0;.1832,7.5964,0;.1889,5.5964,0;.186,6.5964,0;-3.6898,4.1926,0;-2.9336,2.8979,0;-2.9422,5.4983,0;-.6847,4.2035,0;1.7888,1.1058,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;2.1875,6.1021,0;2.1846,7.1021,0;2.686,6.6035,0;-.751,2.7168,0;-1.6163,2.2156,0;1.1846,7.0992,0;1.1875,6.0992,0;.4999,2.0426,0;-1.0652,7.0258,0;1.2948,-.4048,0;
Duplicates	CHEMBL111412_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111412_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111412_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111412_s0_p7.sdf