CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34732_p0 (11210)

Formula C₂₁H₂₇N₃O₃S

MW 401.52

InChIKey SRUISGSHWFJION-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.9906

PSA 87.75

MR 115.693

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.06341

PM7_Total_Energy_ev -4564.97675

PM7_Electronic_Energy_ev -36288.91332

PM7_Dipole_Debye 2.92282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 426.07

PM7_COSMO_Volue_cubic_ang 485.23

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 2.918387870416876

OPENEYE_Name ~{N}-[4-[1-[2-(6-methyl-2-pyridyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide

SMILES c1cc(nc(c1)CCN2CCC(CC2)C(=O)c3ccc(cc3)NS(=O)(=O)C)C

Canonical_SMILES Cc1cccc(n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)C

InChI 1/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3

InChI_3D 1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3

AuxInfo 1/0/N:18,19,1,6,7,2,3,4,5,13,14,20,15,16,21,10,8,17,11,9,12,22,24,23,25,26,27,28/E:(6,7)(8,9)(10,11)(13,14)(26,27)/CRV:28.6/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6;d7;s8;;;s13;s14;s12s13s14;s10;;s11;s20;d10s11;s15s16s21;s9;d12;;;s19s24d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:;7.442,5.0365,0;7.1474,6.7464,0;8.4326,5.2072,0;8.1381,6.917,0;-.8675,.4975,0;.8675,.4975,0;6.8045,5.807,0;8.7857,6.1483,0;-.8675,1.5027,0;.8675,1.5027,0;5.819,5.6372,0;5.214,2.9951,0;4.3509,4.5002,0;4.3419,2.495,0;3.4789,4.0001,0;5.214,3.9951,0;-1.735,2.0001,0;11.1795,6.1893,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.47,2.995,0;9.7712,6.3181,0;5.1792,6.4057,0;11.0507,4.781,0;9.6424,4.9098,0;10.4109,5.5496,0;0,-.5,0;7.2685,4.5676,0;6.827,7.1302,0;8.7514,4.822,0;8.3095,7.3867,0;-1.3001,.2469,0;1.3001,.2469,0;5.7064,3.0814,0;5.384,2.5249,0;4.031,4.8844,0;4.6742,4.8816,0;4.663,2.1117,0;4.0209,2.1117,0;2.9859,3.9167,0;3.3102,4.4708,0;5.7062,3.9073,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;11.4994,5.8051,0;10.8596,6.5736,0;11.5638,6.5092,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;9.944,6.7873,0;

Duplicates ChEBI34732_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34732_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34732_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34732_p0.sdf

Formula	C₂₁H₂₇N₃O₃S
MW	401.52
InChIKey	SRUISGSHWFJION-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.9906
PSA	87.75
MR	115.693
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.06341
PM7_Total_Energy_ev	-4564.97675
PM7_Electronic_Energy_ev	-36288.91332
PM7_Dipole_Debye	2.92282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	426.07
PM7_COSMO_Volue_cubic_ang	485.23
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	2.918387870416876
OPENEYE_Name	~{N}-[4-[1-[2-(6-methyl-2-pyridyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide
SMILES	c1cc(nc(c1)CCN2CCC(CC2)C(=O)c3ccc(cc3)NS(=O)(=O)C)C
Canonical_SMILES	Cc1cccc(n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)C
InChI	1/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
InChI_3D	1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
AuxInfo	1/0/N:18,19,1,6,7,2,3,4,5,13,14,20,15,16,21,10,8,17,11,9,12,22,24,23,25,26,27,28/E:(6,7)(8,9)(10,11)(13,14)(26,27)/CRV:28.6/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6;d7;s8;;;s13;s14;s12s13s14;s10;;s11;s20;d10s11;s15s16s21;s9;d12;;;s19s24d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:;7.442,5.0365,0;7.1474,6.7464,0;8.4326,5.2072,0;8.1381,6.917,0;-.8675,.4975,0;.8675,.4975,0;6.8045,5.807,0;8.7857,6.1483,0;-.8675,1.5027,0;.8675,1.5027,0;5.819,5.6372,0;5.214,2.9951,0;4.3509,4.5002,0;4.3419,2.495,0;3.4789,4.0001,0;5.214,3.9951,0;-1.735,2.0001,0;11.1795,6.1893,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.47,2.995,0;9.7712,6.3181,0;5.1792,6.4057,0;11.0507,4.781,0;9.6424,4.9098,0;10.4109,5.5496,0;0,-.5,0;7.2685,4.5676,0;6.827,7.1302,0;8.7514,4.822,0;8.3095,7.3867,0;-1.3001,.2469,0;1.3001,.2469,0;5.7064,3.0814,0;5.384,2.5249,0;4.031,4.8844,0;4.6742,4.8816,0;4.663,2.1117,0;4.0209,2.1117,0;2.9859,3.9167,0;3.3102,4.4708,0;5.7062,3.9073,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;11.4994,5.8051,0;10.8596,6.5736,0;11.5638,6.5092,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;9.944,6.7873,0;
Duplicates	ChEBI34732_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34732_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34732_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34732_p0.sdf