CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190549 (104496)

Formula C₁₅H₂₀N₄O₂S

MW 320.41

InChIKey PECCAKLYYBKQMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.43

PSA 75.61

MR 90.0517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.24477

PM7_Total_Energy_ev -3623.66415

PM7_Electronic_Energy_ev -27041.50145

PM7_Dipole_Debye 9.40592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.871

PM7_LUMO_Energy_ev 0.272

PM7_COSMO_Area_square_ang 331.08

PM7_COSMO_Volue_cubic_ang 373.87

PM7_Electron_Affinity_ev -0.272

PM7_Ionization_Energy_ev 7.871

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -3.7995

PM7_Electronigativity_ev 3.7995

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 1.7728355949895616

OPENEYE_Name 1-methyl-~{N}-[4-(1-piperidyl)phenyl]imidazole-4-sulfonamide

SMILES c1cc(ccc1N2CCCCC2)NS(=O)(=O)c3cn(cn3)C

Canonical_SMILES Cn1cnc(c1)S(=O)(=O)Nc1ccc(cc1)N1CCCCC1

InChI 1/C15H20N4O2S/c1-18-11-15(16-12-18)22(20,21)17-13-5-7-14(8-6-13)19-9-3-2-4-10-19/h5-8,11-12,17H,2-4,9-10H2,1H3

InChI_3D 1S/C15H20N4O2S/c1-18-11-15(16-12-18)22(20,21)17-13-5-7-14(8-6-13)19-9-3-2-4-10-19/h5-8,11-12,17H,2-4,9-10H2,1H3

AuxInfo 1/0/N:15,10,11,12,3,4,1,2,13,14,5,6,8,7,9,16,19,17,18,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:22.6/rA:42nCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;s10;s10;s11;s12;;d6s9;s5s6s15;s7s13s14;s8;;;s9s19d20d21;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;/rC:.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;2.6462,7.3653,0;2.8176,8.9758,0;0,3.0104,0;0,5.0208,0;1.732,7.7708,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3132,7.998,0;1.838,8.7666,0;3.319,8.1054,0;0,2.0104,0;0,6.7708,0;.366,8.1368,0;1.366,6.4048,0;.866,7.2708,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;2.7493,6.876,0;3.021,9.4325,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.2595,7.5009,0;4.3669,8.4951,0;4.8103,7.9444,0;-.433,7.0208,0;

Duplicates ChEBI190549

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190549.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190549.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190549.sdf

Formula	C₁₅H₂₀N₄O₂S
MW	320.41
InChIKey	PECCAKLYYBKQMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.43
PSA	75.61
MR	90.0517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.24477
PM7_Total_Energy_ev	-3623.66415
PM7_Electronic_Energy_ev	-27041.50145
PM7_Dipole_Debye	9.40592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.871
PM7_LUMO_Energy_ev	0.272
PM7_COSMO_Area_square_ang	331.08
PM7_COSMO_Volue_cubic_ang	373.87
PM7_Electron_Affinity_ev	-0.272
PM7_Ionization_Energy_ev	7.871
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-3.7995
PM7_Electronigativity_ev	3.7995
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	1.7728355949895616
OPENEYE_Name	1-methyl-~{N}-[4-(1-piperidyl)phenyl]imidazole-4-sulfonamide
SMILES	c1cc(ccc1N2CCCCC2)NS(=O)(=O)c3cn(cn3)C
Canonical_SMILES	Cn1cnc(c1)S(=O)(=O)Nc1ccc(cc1)N1CCCCC1
InChI	1/C15H20N4O2S/c1-18-11-15(16-12-18)22(20,21)17-13-5-7-14(8-6-13)19-9-3-2-4-10-19/h5-8,11-12,17H,2-4,9-10H2,1H3
InChI_3D	1S/C15H20N4O2S/c1-18-11-15(16-12-18)22(20,21)17-13-5-7-14(8-6-13)19-9-3-2-4-10-19/h5-8,11-12,17H,2-4,9-10H2,1H3
AuxInfo	1/0/N:15,10,11,12,3,4,1,2,13,14,5,6,8,7,9,16,19,17,18,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:22.6/rA:42nCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;s10;s10;s11;s12;;d6s9;s5s6s15;s7s13s14;s8;;;s9s19d20d21;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;/rC:.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;2.6462,7.3653,0;2.8176,8.9758,0;0,3.0104,0;0,5.0208,0;1.732,7.7708,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3132,7.998,0;1.838,8.7666,0;3.319,8.1054,0;0,2.0104,0;0,6.7708,0;.366,8.1368,0;1.366,6.4048,0;.866,7.2708,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;2.7493,6.876,0;3.021,9.4325,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.2595,7.5009,0;4.3669,8.4951,0;4.8103,7.9444,0;-.433,7.0208,0;
Duplicates	ChEBI190549
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190549.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190549.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190549.sdf