CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188881_s0 (103161)

Formula C₁₃H₂₁NO₃S

MW 271.37

InChIKey SOZAADLEARLROE-YGPBECBDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 4.0351

PSA 77.77

MR 73.0064

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.63948

PM7_Total_Energy_ev -3129.53376

PM7_Electronic_Energy_ev -21533.52102

PM7_Dipole_Debye 1.28393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev 0.227

PM7_COSMO_Area_square_ang 304

PM7_COSMO_Volue_cubic_ang 340.49

PM7_Electron_Affinity_ev -0.227

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 2.217531233985856

OPENEYE_Name [(1~{R})-3-methyl-1-(2-phenylethyl)butyl] sulfamate

SMILES c1ccc(cc1)CCC(CC(C)C)OS(=O)(=O)N

Canonical_SMILES CC(C[C@H](OS(=O)(=O)N)CCc1ccccc1)C

InChI 1/C13H21NO3S/c1-11(2)10-13(17-18(14,15)16)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,14,15,16)/f/h14H2

InChI_3D 1S/C13H21NO3S/c1-11(2)10-13(17-18(14,15)16)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,14,15,16)/t13-/m1/s1

AuxInfo 1/1/N:7,8,1,2,3,4,5,9,10,11,12,6,13,14,15,16,17,18/E:(1,2)(4,5)(6,7)(15,16)/F:m/E:m/CRV:18.6/rA:39cCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s9;;s7s8s11;s10s11;;;;s13;s14d15d16s17;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,4.0104,0;-3,5.0104,0;0,3.0104,0;0,4.0104,0;-1,5.0104,0;-2,5.0104,0;0,5.0104,0;0,8.0104,0;1,7.0104,0;-1,7.0104,0;0,6.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5,4.0104,0;-2.5,4.0104,0;-2,3.5104,0;-3,4.5104,0;-3,5.5104,0;-3.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1,5.5104,0;-1,4.5104,0;-2,5.5104,0;.5,5.0104,0;-.433,8.2604,0;.433,8.2604,0;

Duplicates ChEBI188881_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188881_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188881_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188881_s0.sdf

Formula	C₁₃H₂₁NO₃S
MW	271.37
InChIKey	SOZAADLEARLROE-YGPBECBDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	4.0351
PSA	77.77
MR	73.0064
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.63948
PM7_Total_Energy_ev	-3129.53376
PM7_Electronic_Energy_ev	-21533.52102
PM7_Dipole_Debye	1.28393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	0.227
PM7_COSMO_Area_square_ang	304
PM7_COSMO_Volue_cubic_ang	340.49
PM7_Electron_Affinity_ev	-0.227
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	2.217531233985856
OPENEYE_Name	[(1~{R})-3-methyl-1-(2-phenylethyl)butyl] sulfamate
SMILES	c1ccc(cc1)CCC(CC(C)C)OS(=O)(=O)N
Canonical_SMILES	CC(C[C@H](OS(=O)(=O)N)CCc1ccccc1)C
InChI	1/C13H21NO3S/c1-11(2)10-13(17-18(14,15)16)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,14,15,16)/f/h14H2
InChI_3D	1S/C13H21NO3S/c1-11(2)10-13(17-18(14,15)16)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,14,15,16)/t13-/m1/s1
AuxInfo	1/1/N:7,8,1,2,3,4,5,9,10,11,12,6,13,14,15,16,17,18/E:(1,2)(4,5)(6,7)(15,16)/F:m/E:m/CRV:18.6/rA:39cCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s9;;s7s8s11;s10s11;;;;s13;s14d15d16s17;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,4.0104,0;-3,5.0104,0;0,3.0104,0;0,4.0104,0;-1,5.0104,0;-2,5.0104,0;0,5.0104,0;0,8.0104,0;1,7.0104,0;-1,7.0104,0;0,6.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5,4.0104,0;-2.5,4.0104,0;-2,3.5104,0;-3,4.5104,0;-3,5.5104,0;-3.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1,5.5104,0;-1,4.5104,0;-2,5.5104,0;.5,5.0104,0;-.433,8.2604,0;.433,8.2604,0;
Duplicates	ChEBI188881_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188881_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188881_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188881_s0.sdf