CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194553_p0 (107723)

Formula C₃H₇NO₅S₃

MW 233.27

InChIKey BHRJEKCSOZBMCQ-AOTPWWKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.3

logP 1.3636

PSA 176.67

MR 46.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.17754

PM7_Total_Energy_ev -2656.12163

PM7_Electronic_Energy_ev -12551.54481

PM7_Dipole_Debye 1.66647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -2.217

PM7_COSMO_Area_square_ang 212.63

PM7_COSMO_Volue_cubic_ang 228.23

PM7_Electron_Affinity_ev 2.217

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -5.94

PM7_Electronigativity_ev 5.94

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 4.738597904915391

OPENEYE_Name (2~{R})-2-amino-3-(sulfodisulfanyl)propanoic acid

SMILES C(=O)(C(CSSS(=O)(=O)O)N)O

Canonical_SMILES OC(=O)[C@H](CSSS(=O)(=O)O)N

InChI 1/C3H7NO5S3/c4-2(3(5)6)1-10-11-12(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/f/h5,7H

InChI_3D 1S/C3H7NO5S3/c4-2(3(5)6)1-10-11-12(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,8,6,7,9,10,11,12/E:(5,6)(7,8,9)/F:2,3,1,4,8,5,9,6,7,10,11,12/E:(8,9)/CRV:12.6/rA:19cCCCNOOOOOSSSHHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;s10;d6d7s9s11;s2;s2;s3;s4;s4;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;3.4641,-1,0;2.4641,-2.7321,0;-.5,.866,0;3.8301,-2.366,0;1.2321,-1.866,0;2.0981,-1.366,0;2.9641,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;4.2631,-2.116,0;

Duplicates ChEBI194553_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194553_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194553_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194553_p0.sdf

Formula	C₃H₇NO₅S₃
MW	233.27
InChIKey	BHRJEKCSOZBMCQ-AOTPWWKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.3
logP	1.3636
PSA	176.67
MR	46.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.17754
PM7_Total_Energy_ev	-2656.12163
PM7_Electronic_Energy_ev	-12551.54481
PM7_Dipole_Debye	1.66647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-2.217
PM7_COSMO_Area_square_ang	212.63
PM7_COSMO_Volue_cubic_ang	228.23
PM7_Electron_Affinity_ev	2.217
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-5.94
PM7_Electronigativity_ev	5.94
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	4.738597904915391
OPENEYE_Name	(2~{R})-2-amino-3-(sulfodisulfanyl)propanoic acid
SMILES	C(=O)(C(CSSS(=O)(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](CSSS(=O)(=O)O)N
InChI	1/C3H7NO5S3/c4-2(3(5)6)1-10-11-12(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/f/h5,7H
InChI_3D	1S/C3H7NO5S3/c4-2(3(5)6)1-10-11-12(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,8,6,7,9,10,11,12/E:(5,6)(7,8,9)/F:2,3,1,4,8,5,9,6,7,10,11,12/E:(8,9)/CRV:12.6/rA:19cCCCNOOOOOSSSHHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;s10;d6d7s9s11;s2;s2;s3;s4;s4;s8;s9;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;3.4641,-1,0;2.4641,-2.7321,0;-.5,.866,0;3.8301,-2.366,0;1.2321,-1.866,0;2.0981,-1.366,0;2.9641,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;4.2631,-2.116,0;
Duplicates	ChEBI194553_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194553_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194553_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194553_p0.sdf