CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192590 (106146)

Formula C₁₄H₁₉NO₂S

MW 265.37

InChIKey JLWCRSGTBCGNOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.5768

PSA 45.76

MR 75.927

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.81862

PM7_Total_Energy_ev -2929.80796

PM7_Electronic_Energy_ev -21104.91636

PM7_Dipole_Debye 5.28118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 272.65

PM7_COSMO_Volue_cubic_ang 319.12

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 9.123

PM7_Global_Hardness_ev 4.5615

PM7_Global_Softness_ev 0.21922613175490518

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.140375

PM7_Electrophilicity_ev 2.593813465965143

OPENEYE_Name (1~{S},5~{R},6~{R})-6-(p-tolylsulfonyl)-6-azabicyclo[3.2.1]octane

SMILES c1cc(ccc1C)S(=O)(=O)N2CC3CCCC2C3

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N1C[C@@H]2C[C@H]1CCC2

InChI 1/C14H19NO2S/c1-11-5-7-14(8-6-11)18(16,17)15-10-12-3-2-4-13(15)9-12/h5-8,12-13H,2-4,9-10H2,1H3

InChI_3D 1S/C14H19NO2S/c1-11-5-7-14(8-6-11)18(16,17)15-10-12-3-2-4-13(15)9-12/h5-8,12-13H,2-4,9-10H2,1H3/t12-,13+/m0/s1

AuxInfo 1/0/N:14,7,8,9,1,2,3,4,10,11,5,12,13,6,15,16,17,18/E:(5,6)(7,8)(16,17)/CRV:18.6/rA:37cCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;s8s10s11;s9s10;s5;s11s13;;;s6s15d16d17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:-5.8483,-1.753,0;-4.873,-3.1879,0;-5.017,-1.1879,0;-4.0417,-2.6228,0;-5.7721,-2.7501,0;-4.1095,-1.6199,0;;-.5,.8716,0;-.5,-.866,0;-.9053,-.0567,0;-2.4504,.51,0;-1.5056,.8716,0;-1.5056,-.866,0;-6.5991,-3.3122,0;-2.4554,-.4956,0;-3.8446,-.2307,0;-2.7203,-1.8848,0;-3.2824,-1.0578,0;-6.2988,-1.536,0;-4.8371,-3.6866,0;-5.0552,-.6893,0;-3.5921,-2.8417,0;.3836,.3207,0;.3827,-.3218,0;-.5864,1.3641,0;-.0298,1.0417,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5208,.2629,0;-.5421,-.4003,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-1.598,-1.3574,0;-6.3181,-3.7258,0;-6.8802,-2.8987,0;-7.0127,-3.5933,0;

Duplicates ChEBI192590

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192590.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192590.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192590.sdf

Formula	C₁₄H₁₉NO₂S
MW	265.37
InChIKey	JLWCRSGTBCGNOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.5768
PSA	45.76
MR	75.927
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.81862
PM7_Total_Energy_ev	-2929.80796
PM7_Electronic_Energy_ev	-21104.91636
PM7_Dipole_Debye	5.28118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	272.65
PM7_COSMO_Volue_cubic_ang	319.12
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	9.123
PM7_Global_Hardness_ev	4.5615
PM7_Global_Softness_ev	0.21922613175490518
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.140375
PM7_Electrophilicity_ev	2.593813465965143
OPENEYE_Name	(1~{S},5~{R},6~{R})-6-(p-tolylsulfonyl)-6-azabicyclo[3.2.1]octane
SMILES	c1cc(ccc1C)S(=O)(=O)N2CC3CCCC2C3
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N1C[C@@H]2C[C@H]1CCC2
InChI	1/C14H19NO2S/c1-11-5-7-14(8-6-11)18(16,17)15-10-12-3-2-4-13(15)9-12/h5-8,12-13H,2-4,9-10H2,1H3
InChI_3D	1S/C14H19NO2S/c1-11-5-7-14(8-6-11)18(16,17)15-10-12-3-2-4-13(15)9-12/h5-8,12-13H,2-4,9-10H2,1H3/t12-,13+/m0/s1
AuxInfo	1/0/N:14,7,8,9,1,2,3,4,10,11,5,12,13,6,15,16,17,18/E:(5,6)(7,8)(16,17)/CRV:18.6/rA:37cCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;s8s10s11;s9s10;s5;s11s13;;;s6s15d16d17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:-5.8483,-1.753,0;-4.873,-3.1879,0;-5.017,-1.1879,0;-4.0417,-2.6228,0;-5.7721,-2.7501,0;-4.1095,-1.6199,0;;-.5,.8716,0;-.5,-.866,0;-.9053,-.0567,0;-2.4504,.51,0;-1.5056,.8716,0;-1.5056,-.866,0;-6.5991,-3.3122,0;-2.4554,-.4956,0;-3.8446,-.2307,0;-2.7203,-1.8848,0;-3.2824,-1.0578,0;-6.2988,-1.536,0;-4.8371,-3.6866,0;-5.0552,-.6893,0;-3.5921,-2.8417,0;.3836,.3207,0;.3827,-.3218,0;-.5864,1.3641,0;-.0298,1.0417,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5208,.2629,0;-.5421,-.4003,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-1.598,-1.3574,0;-6.3181,-3.7258,0;-6.8802,-2.8987,0;-7.0127,-3.5933,0;
Duplicates	ChEBI192590
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192590.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192590.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192590.sdf