CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184539_s0_p0_t0 (99240)

Formula C₉H₁₅NO₃S₃

MW 281.4

InChIKey URBPKPSYQPHFAT-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.16

logP 2.7941

PSA 150.2

MR 72.3677

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.0016

PM7_Total_Energy_ev -2909.27356

PM7_Electronic_Energy_ev -16712.65863

PM7_Dipole_Debye 5.10925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 303.28

PM7_COSMO_Volue_cubic_ang 327.46

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 3.427063590939374

OPENEYE_Name (2~{S})-3-[[(~{E})-3-[(~{R})-allylsulfinyl]prop-1-enyl]disulfanyl]-2-amino-propanoic acid

SMILES C=CCS(=O)CC=CSSCC(C(=O)O)N

Canonical_SMILES N[C@@H](C(=O)O)CSS/C=C/C[S@](=O)CC=C

InChI 1/C9H15NO3S3/c1-2-5-16(13)6-3-4-14-15-7-8(10)9(11)12/h2-4,8H,1,5-7,10H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H15NO3S3/c1-2-5-16(13)6-3-4-14-15-7-8(10)9(11)12/h2-4,8H,1,5-7,10H2,(H,11,12)/b4-3+/t8-,16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,7,8,9,5,10,11,13,12,14,15,16/E:(11,12)/F:1,2,3,4,6,7,8,9,5,10,13,11,12,14,15,16/rA:31cCCCCCCCCCNOOOSSSHHHHHHHHHHHHHHH/rB:d1;;w3;;s2;s3;;s5s8;s9;d5;;s5;s4;s8s14;s6s7d12;s1;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;/rC:;1,0,0;4,1.7321,0;4.5,2.5981,0;8,2.4641,0;1.5,.866,0;3,1.7321,0;7,3.4641,0;8,3.4641,0;9,3.4641,0;8.866,1.9641,0;1.5,2.5981,0;7.134,1.9641,0;5.5,2.5981,0;6,3.4641,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.25,1.299,0;4.25,3.0311,0;1.933,.616,0;1.067,1.116,0;3,2.2321,0;3,1.2321,0;7,3.9641,0;7,2.9641,0;8,3.9641,0;9.25,3.0311,0;9.25,3.8971,0;7.134,1.4641,0;

Duplicates ChEBI184539_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184539_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184539_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184539_s0_p0_t0.sdf

Formula	C₉H₁₅NO₃S₃
MW	281.4
InChIKey	URBPKPSYQPHFAT-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.16
logP	2.7941
PSA	150.2
MR	72.3677
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.0016
PM7_Total_Energy_ev	-2909.27356
PM7_Electronic_Energy_ev	-16712.65863
PM7_Dipole_Debye	5.10925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	303.28
PM7_COSMO_Volue_cubic_ang	327.46
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	3.427063590939374
OPENEYE_Name	(2~{S})-3-[[(~{E})-3-[(~{R})-allylsulfinyl]prop-1-enyl]disulfanyl]-2-amino-propanoic acid
SMILES	C=CCS(=O)CC=CSSCC(C(=O)O)N
Canonical_SMILES	N[C@@H](C(=O)O)CSS/C=C/C[S@](=O)CC=C
InChI	1/C9H15NO3S3/c1-2-5-16(13)6-3-4-14-15-7-8(10)9(11)12/h2-4,8H,1,5-7,10H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H15NO3S3/c1-2-5-16(13)6-3-4-14-15-7-8(10)9(11)12/h2-4,8H,1,5-7,10H2,(H,11,12)/b4-3+/t8-,16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,7,8,9,5,10,11,13,12,14,15,16/E:(11,12)/F:1,2,3,4,6,7,8,9,5,10,13,11,12,14,15,16/rA:31cCCCCCCCCCNOOOSSSHHHHHHHHHHHHHHH/rB:d1;;w3;;s2;s3;;s5s8;s9;d5;;s5;s4;s8s14;s6s7d12;s1;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;/rC:;1,0,0;4,1.7321,0;4.5,2.5981,0;8,2.4641,0;1.5,.866,0;3,1.7321,0;7,3.4641,0;8,3.4641,0;9,3.4641,0;8.866,1.9641,0;1.5,2.5981,0;7.134,1.9641,0;5.5,2.5981,0;6,3.4641,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.25,1.299,0;4.25,3.0311,0;1.933,.616,0;1.067,1.116,0;3,2.2321,0;3,1.2321,0;7,3.9641,0;7,2.9641,0;8,3.9641,0;9.25,3.0311,0;9.25,3.8971,0;7.134,1.4641,0;
Duplicates	ChEBI184539_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184539_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184539_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184539_s0_p0_t0.sdf