CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31637_p7 (9628)

Formula C₆H₁₃NO₃S

MW 179.23

InChIKey KINWYTAUPKOPCQ-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.22

logP -1.2029

PSA 110.47

MR 45.4457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.59612

PM7_Total_Energy_ev -2160.89387

PM7_Electronic_Energy_ev -10969.13812

PM7_Dipole_Debye 7.85456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 205.84

PM7_COSMO_Volue_cubic_ang 210.77

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 3.0343377284293314

OPENEYE_Name (2~{R})-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate

SMILES C(=O)(C(CSCCCO)[NH3+])[O-]

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

InChI 1/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/f/h7H

InChI_3D 1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/p+1/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,10,8,9,11/E:(9,10)/F:m/E:m/rA:24cCCCCCCN+OO-OSHHHHHHHHHHHHH/rB:;s2;s2;;s1s5;s6;d1;s1;s3;s4s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;s7;/rC:;2.9641,-2.866,0;3.8301,-3.366,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;4.6962,-3.866,0;1.2321,-1.866,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;3.5801,-3.799,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;5.1292,-3.616,0;-1.799,-.116,0;

Duplicates ChEBI31637_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31637_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31637_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31637_p7.sdf

Formula	C₆H₁₃NO₃S
MW	179.23
InChIKey	KINWYTAUPKOPCQ-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.22
logP	-1.2029
PSA	110.47
MR	45.4457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.59612
PM7_Total_Energy_ev	-2160.89387
PM7_Electronic_Energy_ev	-10969.13812
PM7_Dipole_Debye	7.85456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	205.84
PM7_COSMO_Volue_cubic_ang	210.77
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	3.0343377284293314
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate
SMILES	C(=O)(C(CSCCCO)[NH3+])[O-]
Canonical_SMILES	OCCCSC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/f/h7H
InChI_3D	1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,10,8,9,11/E:(9,10)/F:m/E:m/rA:24cCCCCCCN+OO-OSHHHHHHHHHHHHH/rB:;s2;s2;;s1s5;s6;d1;s1;s3;s4s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;s7;/rC:;2.9641,-2.866,0;3.8301,-3.366,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;4.6962,-3.866,0;1.2321,-1.866,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;3.5801,-3.799,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;5.1292,-3.616,0;-1.799,-.116,0;
Duplicates	ChEBI31637_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31637_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31637_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31637_p7.sdf