CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8747_p0 (3918)

Formula C₁₂H₂₀N₂O₄S

MW 288.36

InChIKey HHRNQOGXBRYCHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 2.3398

PSA 107.04

MR 74.8922

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.264

PM7_Total_Energy_ev -3474.38129

PM7_Electronic_Energy_ev -23657.91415

PM7_Dipole_Debye 7.30893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 308.01

PM7_COSMO_Volue_cubic_ang 341.46

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 2.5608922940706043

OPENEYE_Name ~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-(isopropylamino)ethyl]phenyl]methanesulfonamide

SMILES c1cc(c(cc1C(CNC(C)C)O)NS(=O)(=O)C)O

Canonical_SMILES CC(NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C

InChI 1/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3

InChI_3D 1S/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3/t12-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,10,12,4,5,6,11,14,13,17,18,15,16,19/E:(1,2)(17,18)/CRV:19.6/rA:39cCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s4s10;s7s8;s5;s10s12;;;s6;s11;s9s13d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;3,-3.4821,0;3.366,-2.116,0;4.1147,1.3681,0;1,-1.75,0;0,-1.75,0;2.5,-2.616,0;2.3856,2.3732,0;2,-1.75,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;-1,-1.75,0;3.2502,1.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.567,-3.7321,0;3.433,-3.2321,0;3.25,-3.9151,0;3.116,-1.683,0;3.616,-2.549,0;3.799,-1.866,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;2.067,-2.866,0;2.3871,2.8732,0;2.25,-1.317,0;-.433,3.2604,0;-1.25,-2.183,0;

Duplicates ChEBI8747_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8747_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8747_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8747_p0.sdf

Formula	C₁₂H₂₀N₂O₄S
MW	288.36
InChIKey	HHRNQOGXBRYCHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	2.3398
PSA	107.04
MR	74.8922
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.264
PM7_Total_Energy_ev	-3474.38129
PM7_Electronic_Energy_ev	-23657.91415
PM7_Dipole_Debye	7.30893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	308.01
PM7_COSMO_Volue_cubic_ang	341.46
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	2.5608922940706043
OPENEYE_Name	~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-(isopropylamino)ethyl]phenyl]methanesulfonamide
SMILES	c1cc(c(cc1C(CNC(C)C)O)NS(=O)(=O)C)O
Canonical_SMILES	CC(NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C
InChI	1/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3
InChI_3D	1S/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3/t12-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,10,12,4,5,6,11,14,13,17,18,15,16,19/E:(1,2)(17,18)/CRV:19.6/rA:39cCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s4s10;s7s8;s5;s10s12;;;s6;s11;s9s13d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;3,-3.4821,0;3.366,-2.116,0;4.1147,1.3681,0;1,-1.75,0;0,-1.75,0;2.5,-2.616,0;2.3856,2.3732,0;2,-1.75,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;-1,-1.75,0;3.2502,1.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.567,-3.7321,0;3.433,-3.2321,0;3.25,-3.9151,0;3.116,-1.683,0;3.616,-2.549,0;3.799,-1.866,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;2.067,-2.866,0;2.3871,2.8732,0;2.25,-1.317,0;-.433,3.2604,0;-1.25,-2.183,0;
Duplicates	ChEBI8747_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8747_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8747_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8747_p0.sdf