CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45847_p0 (13567)

Formula C₁₄H₂₂N₂O₃S

MW 298.4

InChIKey KARUWQQASOADOA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 3.5319

PSA 97.64

MR 79.0531

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.96553

PM7_Total_Energy_ev -3451.84688

PM7_Electronic_Energy_ev -25083.31367

PM7_Dipole_Debye 5.45811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.614

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 320.25

PM7_COSMO_Volue_cubic_ang 369.84

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 9.614

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 2.7912991183879092

OPENEYE_Name ~{N}-[(1~{S})-1-acetyl-5-amino-pentyl]-4-methyl-benzenesulfonamide

SMILES c1cc(ccc1C)S(=O)(=O)NC(C(=O)C)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)C)NS(=O)(=O)c1ccc(cc1)C

InChI 1/C14H22N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-14(12(2)17)5-3-4-10-15/h6-9,14,16H,3-5,10,15H2,1-2H3

InChI_3D 1S/C14H22N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-14(12(2)17)5-3-4-10-15/h6-9,14,16H,3-5,10,15H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,4,13,5,7,6,14,15,16,17,18,19,20/E:(6,7)(8,9)(18,19)/CRV:20.6/rA:42cCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;;s10;s10;s11;s7s12;s13;s14;d7;;;s6s16d18d19;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.366,5.3764,0;0,-1,0;-.634,5.3764,0;2.5981,5.5104,0;3.4641,6.0104,0;1.7321,5.0104,0;4.3301,6.5104,0;.866,4.5104,0;5.1962,7.0104,0;0,4.0104,0;.866,6.2425,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.634,5.8764,0;-.634,4.8764,0;-1.134,5.3764,0;2.8481,5.0774,0;2.3481,5.9434,0;3.7141,5.5774,0;3.2141,6.4434,0;1.9821,4.5774,0;1.4821,5.4434,0;4.5801,6.0774,0;4.0801,6.9434,0;1.116,4.0774,0;5.6292,6.7604,0;5.1962,7.5104,0;-.433,4.2604,0;

Duplicates ChEBI45847_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45847_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45847_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45847_p0.sdf

Formula	C₁₄H₂₂N₂O₃S
MW	298.4
InChIKey	KARUWQQASOADOA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	3.5319
PSA	97.64
MR	79.0531
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.96553
PM7_Total_Energy_ev	-3451.84688
PM7_Electronic_Energy_ev	-25083.31367
PM7_Dipole_Debye	5.45811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.614
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	320.25
PM7_COSMO_Volue_cubic_ang	369.84
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	9.614
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	2.7912991183879092
OPENEYE_Name	~{N}-[(1~{S})-1-acetyl-5-amino-pentyl]-4-methyl-benzenesulfonamide
SMILES	c1cc(ccc1C)S(=O)(=O)NC(C(=O)C)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)C)NS(=O)(=O)c1ccc(cc1)C
InChI	1/C14H22N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-14(12(2)17)5-3-4-10-15/h6-9,14,16H,3-5,10,15H2,1-2H3
InChI_3D	1S/C14H22N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-14(12(2)17)5-3-4-10-15/h6-9,14,16H,3-5,10,15H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,4,13,5,7,6,14,15,16,17,18,19,20/E:(6,7)(8,9)(18,19)/CRV:20.6/rA:42cCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;;s10;s10;s11;s7s12;s13;s14;d7;;;s6s16d18d19;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.366,5.3764,0;0,-1,0;-.634,5.3764,0;2.5981,5.5104,0;3.4641,6.0104,0;1.7321,5.0104,0;4.3301,6.5104,0;.866,4.5104,0;5.1962,7.0104,0;0,4.0104,0;.866,6.2425,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.634,5.8764,0;-.634,4.8764,0;-1.134,5.3764,0;2.8481,5.0774,0;2.3481,5.9434,0;3.7141,5.5774,0;3.2141,6.4434,0;1.9821,4.5774,0;1.4821,5.4434,0;4.5801,6.0774,0;4.0801,6.9434,0;1.116,4.0774,0;5.6292,6.7604,0;5.1962,7.5104,0;-.433,4.2604,0;
Duplicates	ChEBI45847_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45847_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45847_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45847_p0.sdf