CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100140_s0_p7 (152)

Formula C₇H₁₅NO₂S

MW 177.26

InChIKey BNHMPHAWYKRSIF-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 0.1717

PSA 103.74

MR 49.4289

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.89216

PM7_Total_Energy_ev -2013.51174

PM7_Electronic_Energy_ev -10480.91184

PM7_Dipole_Debye 34.82076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.518

PM7_LUMO_Energy_ev -2.793

PM7_COSMO_Area_square_ang 220.73

PM7_COSMO_Volue_cubic_ang 226.09

PM7_Electron_Affinity_ev 2.793

PM7_Ionization_Energy_ev 6.518

PM7_Energy_Gap_ev 3.725

PM7_Global_Hardness_ev 1.8625

PM7_Global_Softness_ev 0.5369127516778524

PM7_Chemical_Potential_ev -4.6555

PM7_Electronigativity_ev 4.6555

PM7_Back_Donation_Energy_ev -0.465625

PM7_Electrophilicity_ev 5.818437651006711

OPENEYE_Name (6~{R})-6-azaniumyl-7-sulfanyl-heptanoate

SMILES C(=O)(CCCCC(CS)[NH3+])[O-]

Canonical_SMILES SC[C@@H](CCCCC(=O)O)[NH3+]

InChI 1/C7H15NO2S/c8-6(5-11)3-1-2-4-7(9)10/h6,11H,1-5,8H2,(H,9,10)/f/h8H

InChI_3D 1S/C7H15NO2S/c8-6(5-11)3-1-2-4-7(9)10/h6,11H,1-5,8H2,(H,9,10)/p+1/t6-/m1/s1

AuxInfo 1/1/N:4,3,5,2,6,7,1,8,9,10,11/E:(9,10)/F:m/E:m/rA:26cCCCCCCCN+OO-SHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5s6;s7;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s11;s8;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3.366,-3.8301,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-4.2321,-3.3301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.116,-3.3971,0;-3.616,-4.2631,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.2321,-2.8301,0;-3.25,-5.6292,0;

Duplicates CHEMBL100140_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p7.sdf

Formula	C₇H₁₅NO₂S
MW	177.26
InChIKey	BNHMPHAWYKRSIF-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	0.1717
PSA	103.74
MR	49.4289
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.89216
PM7_Total_Energy_ev	-2013.51174
PM7_Electronic_Energy_ev	-10480.91184
PM7_Dipole_Debye	34.82076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.518
PM7_LUMO_Energy_ev	-2.793
PM7_COSMO_Area_square_ang	220.73
PM7_COSMO_Volue_cubic_ang	226.09
PM7_Electron_Affinity_ev	2.793
PM7_Ionization_Energy_ev	6.518
PM7_Energy_Gap_ev	3.725
PM7_Global_Hardness_ev	1.8625
PM7_Global_Softness_ev	0.5369127516778524
PM7_Chemical_Potential_ev	-4.6555
PM7_Electronigativity_ev	4.6555
PM7_Back_Donation_Energy_ev	-0.465625
PM7_Electrophilicity_ev	5.818437651006711
OPENEYE_Name	(6~{R})-6-azaniumyl-7-sulfanyl-heptanoate
SMILES	C(=O)(CCCCC(CS)[NH3+])[O-]
Canonical_SMILES	SC[C@@H](CCCCC(=O)O)[NH3+]
InChI	1/C7H15NO2S/c8-6(5-11)3-1-2-4-7(9)10/h6,11H,1-5,8H2,(H,9,10)/f/h8H
InChI_3D	1S/C7H15NO2S/c8-6(5-11)3-1-2-4-7(9)10/h6,11H,1-5,8H2,(H,9,10)/p+1/t6-/m1/s1
AuxInfo	1/1/N:4,3,5,2,6,7,1,8,9,10,11/E:(9,10)/F:m/E:m/rA:26cCCCCCCCN+OO-SHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5s6;s7;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s11;s8;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3.366,-3.8301,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-4.2321,-3.3301,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.116,-3.3971,0;-3.616,-4.2631,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.2321,-2.8301,0;-3.25,-5.6292,0;
Duplicates	CHEMBL100140_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p7.sdf