CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100140_s0_p0 (151)

Formula C₇H₁₅NO₂S

MW 177.26

InChIKey BNHMPHAWYKRSIF-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 25

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.5888

PSA 102.12

MR 48.1712

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.48961

PM7_Total_Energy_ev -2016.79109

PM7_Electronic_Energy_ev -10466.4086

PM7_Dipole_Debye 2.50196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 221.65

PM7_COSMO_Volue_cubic_ang 227.47

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 2.638765606733692

OPENEYE_Name (6~{R})-6-amino-7-sulfanyl-heptanoic acid

SMILES C(=O)(CCCCC(CS)N)O

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

InChI 1/C7H15NO2S/c8-6(5-11)3-1-2-4-7(9)10/h6,11H,1-5,8H2,(H,9,10)/f/h9H

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

AuxInfo 1/1/N:4,3,5,2,6,7,1,8,9,10,11/E:(9,10)/F:4,3,5,2,6,7,1,8,10,9,11/rA:26cCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5s6;s7;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s11;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;-1.634,-4.8301,0;1,0,0;-.5,.866,0;-3.5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.933,-4.0801,0;-1.201,-4.5801,0;-1.634,-5.3301,0;-.25,1.299,0;-3.25,-6.4952,0;

Duplicates CHEMBL100140_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p0.sdf

Formula	C₇H₁₅NO₂S
MW	177.26
InChIKey	BNHMPHAWYKRSIF-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	25
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.5888
PSA	102.12
MR	48.1712
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.48961
PM7_Total_Energy_ev	-2016.79109
PM7_Electronic_Energy_ev	-10466.4086
PM7_Dipole_Debye	2.50196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	221.65
PM7_COSMO_Volue_cubic_ang	227.47
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	2.638765606733692
OPENEYE_Name	(6~{R})-6-amino-7-sulfanyl-heptanoic acid
SMILES	C(=O)(CCCCC(CS)N)O
Canonical_SMILES	SC[C@@H](CCCCC(=O)O)N
InChI	1/C7H15NO2S/c8-6(5-11)3-1-2-4-7(9)10/h6,11H,1-5,8H2,(H,9,10)/f/h9H
InChI_3D	1S/C7H15NO2S/c8-6(5-11)3-1-2-4-7(9)10/h6,11H,1-5,8H2,(H,9,10)/t6-/m1/s1
AuxInfo	1/1/N:4,3,5,2,6,7,1,8,9,10,11/E:(9,10)/F:4,3,5,2,6,7,1,8,10,9,11/rA:26cCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5s6;s7;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s11;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;-1.634,-4.8301,0;1,0,0;-.5,.866,0;-3.5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.933,-4.0801,0;-1.201,-4.5801,0;-1.634,-5.3301,0;-.25,1.299,0;-3.25,-6.4952,0;
Duplicates	CHEMBL100140_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100140_s0_p0.sdf