CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112368_s0 (13551)

Formula C₁₄H₁₅NO₃S

MW 277.34

InChIKey LJQNRBKGTYXPRF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.224

PSA 71.91

MR 76.2605

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.88288

PM7_Total_Energy_ev -3171.15199

PM7_Electronic_Energy_ev -22149.34073

PM7_Dipole_Debye 2.95373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 275.06

PM7_COSMO_Volue_cubic_ang 316.24

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 2.918696988551518

OPENEYE_Name [(6~{S},6~{a}~{S})-11-oxo-6~{a},7,8,9-tetrahydro-6~{H}-pyrrolo[2,1-c][1,4]benzothiazepin-6-yl] acetate

SMILES c1ccc2c(c1)C(=O)N3CCCC3C(S2)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1Sc2ccccc2C(=O)N2[C@H]1CCC2

InChI 1/C14H15NO3S/c1-9(16)18-14-11-6-4-8-15(11)13(17)10-5-2-3-7-12(10)19-14/h2-3,5,7,11,14H,4,6,8H2,1H3

InChI_3D 1S/C14H15NO3S/c1-9(16)18-14-11-6-4-8-15(11)13(17)10-5-2-3-7-12(10)19-14/h2-3,5,7,11,14H,4,6,8H2,1H3/t11-,14-/m0/s1

AuxInfo 1/0/N:14,1,2,9,3,10,4,11,8,5,12,6,7,13,15,17,16,18,19/rA:34cCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s9;s10;s12;s8;s7s11s12;d7;d8;s8s13;s6s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;2.4888,.717,0;2.3209,4.6897,0;4.7191,2.0108,0;4.0725,2.7736,0;4.1934,1.1601,0;3.1472,2.3944,0;2.3209,2.9577,0;1.8209,5.5558,0;3.2219,1.3972,0;2.7836,-.2386,0;3.3209,4.6897,0;1.8209,3.8237,0;1.3653,2.6629,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.0646,2.3722,0;5.1146,1.7049,0;3.8355,3.2139,0;4.4856,3.0552,0;4.6439,.9431,0;4.0247,.6894,0;2.7141,2.1444,0;2.6874,3.2978,0;2.2539,5.8058,0;1.3879,5.3058,0;1.5709,5.9888,0;

Duplicates CHEMBL112368_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112368_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112368_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112368_s0.sdf

Formula	C₁₄H₁₅NO₃S
MW	277.34
InChIKey	LJQNRBKGTYXPRF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.224
PSA	71.91
MR	76.2605
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.88288
PM7_Total_Energy_ev	-3171.15199
PM7_Electronic_Energy_ev	-22149.34073
PM7_Dipole_Debye	2.95373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	275.06
PM7_COSMO_Volue_cubic_ang	316.24
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	2.918696988551518
OPENEYE_Name	[(6~{S},6~{a}~{S})-11-oxo-6~{a},7,8,9-tetrahydro-6~{H}-pyrrolo[2,1-c][1,4]benzothiazepin-6-yl] acetate
SMILES	c1ccc2c(c1)C(=O)N3CCCC3C(S2)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1Sc2ccccc2C(=O)N2[C@H]1CCC2
InChI	1/C14H15NO3S/c1-9(16)18-14-11-6-4-8-15(11)13(17)10-5-2-3-7-12(10)19-14/h2-3,5,7,11,14H,4,6,8H2,1H3
InChI_3D	1S/C14H15NO3S/c1-9(16)18-14-11-6-4-8-15(11)13(17)10-5-2-3-7-12(10)19-14/h2-3,5,7,11,14H,4,6,8H2,1H3/t11-,14-/m0/s1
AuxInfo	1/0/N:14,1,2,9,3,10,4,11,8,5,12,6,7,13,15,17,16,18,19/rA:34cCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s9;s10;s12;s8;s7s11s12;d7;d8;s8s13;s6s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;2.4888,.717,0;2.3209,4.6897,0;4.7191,2.0108,0;4.0725,2.7736,0;4.1934,1.1601,0;3.1472,2.3944,0;2.3209,2.9577,0;1.8209,5.5558,0;3.2219,1.3972,0;2.7836,-.2386,0;3.3209,4.6897,0;1.8209,3.8237,0;1.3653,2.6629,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.0646,2.3722,0;5.1146,1.7049,0;3.8355,3.2139,0;4.4856,3.0552,0;4.6439,.9431,0;4.0247,.6894,0;2.7141,2.1444,0;2.6874,3.2978,0;2.2539,5.8058,0;1.3879,5.3058,0;1.5709,5.9888,0;
Duplicates	CHEMBL112368_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112368_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112368_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112368_s0.sdf