CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100580_m2 (606)

Formula C₁₆H₂₁N₄O₃S

MW 349.43

InChIKey LPFYEFJRFFLFAY-JQEKQDPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 2.935

PSA 113.55

MR 92.5608

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.70939

PM7_Total_Energy_ev -4049.12976

PM7_Electronic_Energy_ev -29824.2986

PM7_Dipole_Debye 22.40576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.225

PM7_LUMO_Energy_ev -4.939

PM7_COSMO_Area_square_ang 364.95

PM7_COSMO_Volue_cubic_ang 409.87

PM7_Electron_Affinity_ev 4.939

PM7_Ionization_Energy_ev 11.225

PM7_Energy_Gap_ev 6.286

PM7_Global_Hardness_ev 3.143

PM7_Global_Softness_ev 0.3181673560292714

PM7_Chemical_Potential_ev -8.082

PM7_Electronigativity_ev 8.082

PM7_Back_Donation_Energy_ev -0.78575

PM7_Electrophilicity_ev 10.391142857142857

OPENEYE_Name 4-[2-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetyl]hydrazino]benzenesulfonamide

SMILES c1cc(ccc1NNC(=O)C[n+]2c(cc(cc2C)C)C)S(=O)(=O)N

Canonical_SMILES O=C(C[n+]1c(C)cc(cc1C)C)NNc1ccc(cc1)S(=O)(=O)N

InChI 1/C16H20N4O3S/c1-11-8-12(2)20(13(3)9-11)10-16(21)19-18-14-4-6-15(7-5-14)24(17,22)23/h4-9,18H,10H2,1-3H3,(H2-,17,19,21,22,23)/p+1/fC16H21N4O3S/h19H,17H2/q+1

InChI_3D 1S/C16H20N4O3S/c1-11-8-12(2)20(13(3)9-11)10-16(21)19-18-14-4-6-15(7-5-14)24(17,22)23/h4-9,18H,10H2,1-3H3,(H2-,17,19,21,22,23)/p+1

AuxInfo 1/6/N:13,14,15,1,2,3,4,5,6,16,7,10,11,8,9,12,18,19,20,17,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(12,13)(22,23)/F:m/E:m/CRV:20+1,21-1,24.6/rA:45nCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;;s7;s10;s11;s12;d10s11s16;;s8;s12s19;d12;;;s9s18d22d23;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s20;/rC:-1.7291,7.0104,0;-2.5966,5.5079,0;-2.5997,7.513,0;-3.4672,6.0105,0;-.8675,.4975,0;.8675,.4975,0;;-1.7321,6.0104,0;-3.4731,7.0156,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,2.0104,0;-5.2052,8.0156,0;-.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;-3.8391,8.3816,0;-4.8391,6.6496,0;-4.3391,7.5156,0;-1.2958,7.2598,0;-2.5959,5.0079,0;-2.5982,8.013,0;-3.8995,5.7592,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;-5.2052,8.5156,0;-5.6382,7.7656,0;-.433,5.7604,0;-1.299,4.2604,0;

Duplicates CHEMBL100580_m2;CHEMBL1179799

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100580_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100580_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100580_m2.sdf

Formula	C₁₆H₂₁N₄O₃S
MW	349.43
InChIKey	LPFYEFJRFFLFAY-JQEKQDPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	2.935
PSA	113.55
MR	92.5608
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.70939
PM7_Total_Energy_ev	-4049.12976
PM7_Electronic_Energy_ev	-29824.2986
PM7_Dipole_Debye	22.40576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.225
PM7_LUMO_Energy_ev	-4.939
PM7_COSMO_Area_square_ang	364.95
PM7_COSMO_Volue_cubic_ang	409.87
PM7_Electron_Affinity_ev	4.939
PM7_Ionization_Energy_ev	11.225
PM7_Energy_Gap_ev	6.286
PM7_Global_Hardness_ev	3.143
PM7_Global_Softness_ev	0.3181673560292714
PM7_Chemical_Potential_ev	-8.082
PM7_Electronigativity_ev	8.082
PM7_Back_Donation_Energy_ev	-0.78575
PM7_Electrophilicity_ev	10.391142857142857
OPENEYE_Name	4-[2-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetyl]hydrazino]benzenesulfonamide
SMILES	c1cc(ccc1NNC(=O)C[n+]2c(cc(cc2C)C)C)S(=O)(=O)N
Canonical_SMILES	O=C(C[n+]1c(C)cc(cc1C)C)NNc1ccc(cc1)S(=O)(=O)N
InChI	1/C16H20N4O3S/c1-11-8-12(2)20(13(3)9-11)10-16(21)19-18-14-4-6-15(7-5-14)24(17,22)23/h4-9,18H,10H2,1-3H3,(H2-,17,19,21,22,23)/p+1/fC16H21N4O3S/h19H,17H2/q+1
InChI_3D	1S/C16H20N4O3S/c1-11-8-12(2)20(13(3)9-11)10-16(21)19-18-14-4-6-15(7-5-14)24(17,22)23/h4-9,18H,10H2,1-3H3,(H2-,17,19,21,22,23)/p+1
AuxInfo	1/6/N:13,14,15,1,2,3,4,5,6,16,7,10,11,8,9,12,18,19,20,17,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(12,13)(22,23)/F:m/E:m/CRV:20+1,21-1,24.6/rA:45nCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;;s7;s10;s11;s12;d10s11s16;;s8;s12s19;d12;;;s9s18d22d23;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s20;/rC:-1.7291,7.0104,0;-2.5966,5.5079,0;-2.5997,7.513,0;-3.4672,6.0105,0;-.8675,.4975,0;.8675,.4975,0;;-1.7321,6.0104,0;-3.4731,7.0156,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,2.0104,0;-5.2052,8.0156,0;-.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;-3.8391,8.3816,0;-4.8391,6.6496,0;-4.3391,7.5156,0;-1.2958,7.2598,0;-2.5959,5.0079,0;-2.5982,8.013,0;-3.8995,5.7592,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;-5.2052,8.5156,0;-5.6382,7.7656,0;-.433,5.7604,0;-1.299,4.2604,0;
Duplicates	CHEMBL100580_m2;CHEMBL1179799
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100580_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100580_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100580_m2.sdf