CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34732_p7 (11211)

Formula C₂₁H₂₈N₃O₃S

MW 402.53

InChIKey SRUISGSHWFJION-YQTVNXLGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 4.2048

PSA 88.95

MR 116.656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.83182

PM7_Total_Energy_ev -4572.44929

PM7_Electronic_Energy_ev -36740.74149

PM7_Dipole_Debye 15.30919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.651

PM7_LUMO_Energy_ev -3.571

PM7_COSMO_Area_square_ang 428.23

PM7_COSMO_Volue_cubic_ang 488.33

PM7_Electron_Affinity_ev 3.571

PM7_Ionization_Energy_ev 11.651

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -7.611

PM7_Electronigativity_ev 7.611

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 7.169222896039604

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

SMILES c1cc(nc(c1)CC[NH+]2CCC(CC2)C(=O)c3ccc(cc3)NS(=O)(=O)C)C

Canonical_SMILES Cc1cccc(n1)CC[N@@H+]1CC[C@H](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/p+1/fC21H28N3O3S/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:28.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;7.1931,7.6291,0;5.4581,7.6291,0;7.1932,8.6343,0;5.4582,8.6343,0;-.8675,.4975,0;.8675,.4975,0;6.3256,7.1316,0;6.3257,9.142,0;-.8675,1.5027,0;.8675,1.5027,0;6.3256,6.1316,0;3.8246,5.0868,0;5.4543,4.4918,0;3.4798,4.1425,0;5.1096,3.5475,0;4.8101,5.2566,0;-1.735,2.0001,0;8.0578,11.8919,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;4.1206,3.3681,0;6.3257,10.892,0;7.1916,5.6316,0;6.6917,12.258,0;7.6917,10.5259,0;7.1917,11.392,0;0,-.5,0;7.6258,7.3784,0;5.0255,7.3785,0;7.6269,8.883,0;5.0244,8.883,0;-1.3001,.2469,0;1.3001,.2469,0;3.826,5.5868,0;3.3323,5.1746,0;5.8874,4.2418,0;5.7754,4.8751,0;3.0476,4.3938,0;3.1566,3.7611,0;5.1111,3.0475,0;5.6021,3.4612,0;4.64,5.7268,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;8.3078,11.4589,0;7.8078,12.325,0;8.4908,12.1419,0;1.9837,1.5664,0;1.4863,2.4339,0;2.8512,2.0638,0;2.3538,2.9313,0;5.8927,11.142,0;4.2921,2.8984,0;

Duplicates ChEBI34732_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34732_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34732_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34732_p7.sdf

Formula	C₂₁H₂₈N₃O₃S
MW	402.53
InChIKey	SRUISGSHWFJION-YQTVNXLGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	4.2048
PSA	88.95
MR	116.656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.83182
PM7_Total_Energy_ev	-4572.44929
PM7_Electronic_Energy_ev	-36740.74149
PM7_Dipole_Debye	15.30919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.651
PM7_LUMO_Energy_ev	-3.571
PM7_COSMO_Area_square_ang	428.23
PM7_COSMO_Volue_cubic_ang	488.33
PM7_Electron_Affinity_ev	3.571
PM7_Ionization_Energy_ev	11.651
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-7.611
PM7_Electronigativity_ev	7.611
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	7.169222896039604
OPENEYE_Name	~{N}-[4-[1-[2-(6-methyl-2-pyridyl)ethyl]piperidin-1-ium-4-carbonyl]phenyl]methanesulfonamide
SMILES	c1cc(nc(c1)CC[NH+]2CCC(CC2)C(=O)c3ccc(cc3)NS(=O)(=O)C)C
Canonical_SMILES	Cc1cccc(n1)CC[N@@H+]1CC[C@H](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/p+1/fC21H28N3O3S/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:28.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;7.1931,7.6291,0;5.4581,7.6291,0;7.1932,8.6343,0;5.4582,8.6343,0;-.8675,.4975,0;.8675,.4975,0;6.3256,7.1316,0;6.3257,9.142,0;-.8675,1.5027,0;.8675,1.5027,0;6.3256,6.1316,0;3.8246,5.0868,0;5.4543,4.4918,0;3.4798,4.1425,0;5.1096,3.5475,0;4.8101,5.2566,0;-1.735,2.0001,0;8.0578,11.8919,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;4.1206,3.3681,0;6.3257,10.892,0;7.1916,5.6316,0;6.6917,12.258,0;7.6917,10.5259,0;7.1917,11.392,0;0,-.5,0;7.6258,7.3784,0;5.0255,7.3785,0;7.6269,8.883,0;5.0244,8.883,0;-1.3001,.2469,0;1.3001,.2469,0;3.826,5.5868,0;3.3323,5.1746,0;5.8874,4.2418,0;5.7754,4.8751,0;3.0476,4.3938,0;3.1566,3.7611,0;5.1111,3.0475,0;5.6021,3.4612,0;4.64,5.7268,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;8.3078,11.4589,0;7.8078,12.325,0;8.4908,12.1419,0;1.9837,1.5664,0;1.4863,2.4339,0;2.8512,2.0638,0;2.3538,2.9313,0;5.8927,11.142,0;4.2921,2.8984,0;
Duplicates	ChEBI34732_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34732_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34732_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34732_p7.sdf