CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184539_s0_p7_t0 (99241)

Formula C₉H₁₅NO₃S₃

MW 281.4

InChIKey URBPKPSYQPHFAT-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.45

logP 1.377

PSA 151.82

MR 73.6254

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.49519

PM7_Total_Energy_ev -2908.31584

PM7_Electronic_Energy_ev -17839.82026

PM7_Dipole_Debye 9.33183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.226

PM7_LUMO_Energy_ev -1.511

PM7_COSMO_Area_square_ang 282.77

PM7_COSMO_Volue_cubic_ang 327.5

PM7_Electron_Affinity_ev 1.511

PM7_Ionization_Energy_ev 8.226

PM7_Energy_Gap_ev 6.715

PM7_Global_Hardness_ev 3.3575

PM7_Global_Softness_ev 0.29784065524944153

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -0.839375

PM7_Electrophilicity_ev 3.52975312732688

OPENEYE_Name (2~{S})-3-[[(~{E})-3-[(~{R})-allylsulfinyl]prop-1-enyl]disulfanyl]-2-azaniumyl-propanoate

SMILES C=CCS(=O)CC=CSSCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H]([NH3+])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/h10H

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)/p+1/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:m/E:m/rA:31cCCCCCCCCCN+OOO-SSSHHHHHHHHHHHHHHH/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;s10;/rC:;1,0,0;1,3.4641,0;1.5,4.3301,0;1.366,8.2942,0;1.5,.866,0;1.5,2.5981,0;1,6.9282,0;.5,7.7942,0;0,8.6603,0;2.2321,7.7942,0;3,1.7321,0;1.366,9.2942,0;1,5.1962,0;1.5,6.0622,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.5,3.4641,0;2,4.3301,0;1.067,1.116,0;1.933,.616,0;1.933,2.8481,0;1.067,2.3481,0;1.433,7.1782,0;.567,6.6782,0;.067,7.5442,0;-.433,8.4103,0;.433,8.9103,0;-.25,9.0933,0;

Duplicates ChEBI184539_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184539_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184539_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184539_s0_p7_t0.sdf

Formula	C₉H₁₅NO₃S₃
MW	281.4
InChIKey	URBPKPSYQPHFAT-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.45
logP	1.377
PSA	151.82
MR	73.6254
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.49519
PM7_Total_Energy_ev	-2908.31584
PM7_Electronic_Energy_ev	-17839.82026
PM7_Dipole_Debye	9.33183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.226
PM7_LUMO_Energy_ev	-1.511
PM7_COSMO_Area_square_ang	282.77
PM7_COSMO_Volue_cubic_ang	327.5
PM7_Electron_Affinity_ev	1.511
PM7_Ionization_Energy_ev	8.226
PM7_Energy_Gap_ev	6.715
PM7_Global_Hardness_ev	3.3575
PM7_Global_Softness_ev	0.29784065524944153
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-0.839375
PM7_Electrophilicity_ev	3.52975312732688
OPENEYE_Name	(2~{S})-3-[[(~{E})-3-[(~{R})-allylsulfinyl]prop-1-enyl]disulfanyl]-2-azaniumyl-propanoate
SMILES	C=CCS(=O)CC=CSSCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H]([NH3+])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/h10H
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)/p+1/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:m/E:m/rA:31cCCCCCCCCCN+OOO-SSSHHHHHHHHHHHHHHH/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;s10;/rC:;1,0,0;1,3.4641,0;1.5,4.3301,0;1.366,8.2942,0;1.5,.866,0;1.5,2.5981,0;1,6.9282,0;.5,7.7942,0;0,8.6603,0;2.2321,7.7942,0;3,1.7321,0;1.366,9.2942,0;1,5.1962,0;1.5,6.0622,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.5,3.4641,0;2,4.3301,0;1.067,1.116,0;1.933,.616,0;1.933,2.8481,0;1.067,2.3481,0;1.433,7.1782,0;.567,6.6782,0;.067,7.5442,0;-.433,8.4103,0;.433,8.9103,0;-.25,9.0933,0;
Duplicates	ChEBI184539_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184539_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184539_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184539_s0_p7_t0.sdf