CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45847_p7 (13568)

Formula C₁₄H₂₃N₂O₃S

MW 299.41

InChIKey KARUWQQASOADOA-ZACZCZOKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.1148

PSA 99.26

MR 80.3108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.34475

PM7_Total_Energy_ev -3458.69729

PM7_Electronic_Energy_ev -25316.13719

PM7_Dipole_Debye 27.90853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.746

PM7_LUMO_Energy_ev -3.989

PM7_COSMO_Area_square_ang 325.61

PM7_COSMO_Volue_cubic_ang 371.53

PM7_Electron_Affinity_ev 3.989

PM7_Ionization_Energy_ev 11.746

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -7.8675

PM7_Electronigativity_ev 7.8675

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 7.979574094366379

OPENEYE_Name [(5~{S})-6-oxo-5-(p-tolylsulfonylamino)heptyl]ammonium

SMILES c1cc(ccc1C)S(=O)(=O)NC(C(=O)C)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[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/p+1/fC14H23N2O3S/h15H/q+1

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/p+1/t14-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:20.6/rA:43cCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.366,3.6444,0;0,-1,0;2.366,3.6444,0;-.134,6.2425,0;-.634,7.1085,0;.366,5.3764,0;-1.134,7.9745,0;.866,4.5104,0;-1.634,8.8405,0;0,4.0104,0;.866,2.7783,0;-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;2.366,3.1444,0;2.366,4.1444,0;2.866,3.6444,0;.299,6.4925,0;-.567,5.9925,0;-1.067,6.8585,0;-.201,7.3585,0;.799,5.6264,0;-.067,5.1264,0;-1.567,7.7245,0;-.701,8.2245,0;1.299,4.7604,0;-2.067,8.5905,0;-1.201,9.0905,0;-.433,4.2604,0;-1.884,9.2735,0;

Duplicates ChEBI45847_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45847_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45847_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45847_p7.sdf

Formula	C₁₄H₂₃N₂O₃S
MW	299.41
InChIKey	KARUWQQASOADOA-ZACZCZOKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.1148
PSA	99.26
MR	80.3108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.34475
PM7_Total_Energy_ev	-3458.69729
PM7_Electronic_Energy_ev	-25316.13719
PM7_Dipole_Debye	27.90853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.746
PM7_LUMO_Energy_ev	-3.989
PM7_COSMO_Area_square_ang	325.61
PM7_COSMO_Volue_cubic_ang	371.53
PM7_Electron_Affinity_ev	3.989
PM7_Ionization_Energy_ev	11.746
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-7.8675
PM7_Electronigativity_ev	7.8675
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	7.979574094366379
OPENEYE_Name	[(5~{S})-6-oxo-5-(p-tolylsulfonylamino)heptyl]ammonium
SMILES	c1cc(ccc1C)S(=O)(=O)NC(C(=O)C)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[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/p+1/fC14H23N2O3S/h15H/q+1
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/p+1/t14-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:20.6/rA:43cCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.366,3.6444,0;0,-1,0;2.366,3.6444,0;-.134,6.2425,0;-.634,7.1085,0;.366,5.3764,0;-1.134,7.9745,0;.866,4.5104,0;-1.634,8.8405,0;0,4.0104,0;.866,2.7783,0;-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;2.366,3.1444,0;2.366,4.1444,0;2.866,3.6444,0;.299,6.4925,0;-.567,5.9925,0;-1.067,6.8585,0;-.201,7.3585,0;.799,5.6264,0;-.067,5.1264,0;-1.567,7.7245,0;-.701,8.2245,0;1.299,4.7604,0;-2.067,8.5905,0;-1.201,9.0905,0;-.433,4.2604,0;-1.884,9.2735,0;
Duplicates	ChEBI45847_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45847_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45847_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45847_p7.sdf