CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16623_s0_p0 (13051)

Formula C₁₀H₁₆N₂O₃S

MW 244.31

InChIKey ZHOWHMXTJFZXRB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 1.8556

PSA 86.81

MR 63.2552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.5249

PM7_Total_Energy_ev -2879.12439

PM7_Electronic_Energy_ev -17796.58794

PM7_Dipole_Debye 3.92276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 263.9

PM7_COSMO_Volue_cubic_ang 287.73

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 2.628297554347826

OPENEYE_Name ~{N}-[3-[(1~{R})-1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide

SMILES c1cc(cc(c1)NS(=O)(=O)C)C(CNC)O

Canonical_SMILES CNC[C@@H](c1cccc(c1)NS(=O)(=O)C)O

InChI 1/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3

InChI_3D 1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3/t10-/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,4,9,5,6,10,12,11,15,13,14,16/E:(14,15)/CRV:16.6/rA:32cCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s9;s6;s7s9;;;s10;s8s11d13d14;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4619,-2.0063,0;-1.7321,4.7604,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.7604,0;3.4634,-1.0063,0;-.366,5.1264,0;-1.366,3.3944,0;2.2341,.8615,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;.433,4.0104,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates DB16623_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16623_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16623_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16623_s0_p0.sdf

Formula	C₁₀H₁₆N₂O₃S
MW	244.31
InChIKey	ZHOWHMXTJFZXRB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	1.8556
PSA	86.81
MR	63.2552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.5249
PM7_Total_Energy_ev	-2879.12439
PM7_Electronic_Energy_ev	-17796.58794
PM7_Dipole_Debye	3.92276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	263.9
PM7_COSMO_Volue_cubic_ang	287.73
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	2.628297554347826
OPENEYE_Name	~{N}-[3-[(1~{R})-1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide
SMILES	c1cc(cc(c1)NS(=O)(=O)C)C(CNC)O
Canonical_SMILES	CNC[C@@H](c1cccc(c1)NS(=O)(=O)C)O
InChI	1/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3
InChI_3D	1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3/t10-/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,4,9,5,6,10,12,11,15,13,14,16/E:(14,15)/CRV:16.6/rA:32cCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s9;s6;s7s9;;;s10;s8s11d13d14;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4619,-2.0063,0;-1.7321,4.7604,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.7604,0;3.4634,-1.0063,0;-.366,5.1264,0;-1.366,3.3944,0;2.2341,.8615,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;.433,4.0104,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	DB16623_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16623_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16623_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16623_s0_p0.sdf