CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16375_p7 (5600)

Formula C₃H₇NO₂S

MW 121.15

InChIKey XUJNEKJLAYXESH-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 2

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 -2.67

logP -1.3887

PSA 103.74

MR 30.2009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.32201

PM7_Total_Energy_ev -1415.73501

PM7_Electronic_Energy_ev -5634.76525

PM7_Dipole_Debye 10.454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev -1.436

PM7_COSMO_Area_square_ang 142.15

PM7_COSMO_Volue_cubic_ang 136.82

PM7_Electron_Affinity_ev 1.436

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -5.457

PM7_Electronigativity_ev 5.457

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 3.702915816960955

OPENEYE_Name (2~{S})-2-azaniumyl-3-sulfanyl-propanoate

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

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

InChI 1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h4H

InChI_3D 1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,4,5,6,7/E:(5,6)/F:m/E:m/rA:14cCCCN+OO-SHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s7;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;1.6651,-1.616,0;-1.799,-.116,0;

Duplicates ChEBI16375_p7;ChEBI32442_p7;ChEBI32443_p7;ChEBI32449_p7;ChEBI32450_p7;ChEBI32456_s0_p7;ChEBI32457_s0_p7;ChEBI32736_s0_p7;ChEBI32738_s0_p7;ChEBI32740_s0_p7;ChEBI35236;ChEBI91247_m1_p7;ChEBI91248_m1_p7;ChEBI177931_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16375_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16375_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16375_p7.sdf

Formula	C₃H₇NO₂S
MW	121.15
InChIKey	XUJNEKJLAYXESH-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	2
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	-2.67
logP	-1.3887
PSA	103.74
MR	30.2009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.32201
PM7_Total_Energy_ev	-1415.73501
PM7_Electronic_Energy_ev	-5634.76525
PM7_Dipole_Debye	10.454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	-1.436
PM7_COSMO_Area_square_ang	142.15
PM7_COSMO_Volue_cubic_ang	136.82
PM7_Electron_Affinity_ev	1.436
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-5.457
PM7_Electronigativity_ev	5.457
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	3.702915816960955
OPENEYE_Name	(2~{S})-2-azaniumyl-3-sulfanyl-propanoate
SMILES	C(=O)(C(CS)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H]([NH3+])CS
InChI	1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h4H
InChI_3D	1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,4,5,6,7/E:(5,6)/F:m/E:m/rA:14cCCCN+OO-SHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s7;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;1.6651,-1.616,0;-1.799,-.116,0;
Duplicates	ChEBI16375_p7;ChEBI32442_p7;ChEBI32443_p7;ChEBI32449_p7;ChEBI32450_p7;ChEBI32456_s0_p7;ChEBI32457_s0_p7;ChEBI32736_s0_p7;ChEBI32738_s0_p7;ChEBI32740_s0_p7;ChEBI35236;ChEBI91247_m1_p7;ChEBI91248_m1_p7;ChEBI177931_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16375_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16375_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16375_p7.sdf