CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105573 (5771)

Formula C₉H₁₃NO₃S

MW 215.27

InChIKey NSNHWGDFYDLMBS-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 2.04

PSA 88.77

MR 53.1782

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.63211

PM7_Total_Energy_ev -2529.84534

PM7_Electronic_Energy_ev -13898.63293

PM7_Dipole_Debye 4.02962

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.131

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 239.13

PM7_COSMO_Volue_cubic_ang 247.24

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 10.131

PM7_Energy_Gap_ev 9.635

PM7_Global_Hardness_ev 4.8175

PM7_Global_Softness_ev 0.2075765438505449

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -1.204375

PM7_Electrophilicity_ev 2.930283575505968

OPENEYE_Name 4-(3-hydroxypropyl)benzenesulfonamide

SMILES c1cc(ccc1CCCO)S(=O)(=O)N

Canonical_SMILES OCCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C9H13NO3S/c10-14(12,13)9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2,(H2,10,12,13)/f/h10H2

InChI_3D 1S/C9H13NO3S/c10-14(12,13)9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2,(H2,10,12,13)

AuxInfo 1/1/N:8,7,1,2,3,4,9,5,6,10,13,11,12,14/E:(3,4)(5,6)(12,13)/F:m/E:m/CRV:14.6/rA:27nCCCCCCCCCNOOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s9;s6s10d11d12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-4,0;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;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;-.433,4.2604,0;.433,4.2604,0;.433,-4.25,0;

Duplicates CHEMBL105573

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105573.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105573.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105573.sdf

Formula	C₉H₁₃NO₃S
MW	215.27
InChIKey	NSNHWGDFYDLMBS-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	2.04
PSA	88.77
MR	53.1782
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.63211
PM7_Total_Energy_ev	-2529.84534
PM7_Electronic_Energy_ev	-13898.63293
PM7_Dipole_Debye	4.02962
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.131
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	239.13
PM7_COSMO_Volue_cubic_ang	247.24
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	10.131
PM7_Energy_Gap_ev	9.635
PM7_Global_Hardness_ev	4.8175
PM7_Global_Softness_ev	0.2075765438505449
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-1.204375
PM7_Electrophilicity_ev	2.930283575505968
OPENEYE_Name	4-(3-hydroxypropyl)benzenesulfonamide
SMILES	c1cc(ccc1CCCO)S(=O)(=O)N
Canonical_SMILES	OCCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C9H13NO3S/c10-14(12,13)9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2,(H2,10,12,13)/f/h10H2
InChI_3D	1S/C9H13NO3S/c10-14(12,13)9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2,(H2,10,12,13)
AuxInfo	1/1/N:8,7,1,2,3,4,9,5,6,10,13,11,12,14/E:(3,4)(5,6)(12,13)/F:m/E:m/CRV:14.6/rA:27nCCCCCCCCCNOOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s9;s6s10d11d12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-4,0;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;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;-.433,4.2604,0;.433,4.2604,0;.433,-4.25,0;
Duplicates	CHEMBL105573
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105573.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105573.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105573.sdf