CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3380 (1213)

Formula C₉H₁₅NO₃S

MW 217.28

InChIKey FAKRSMQSSFJEIM-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 0.5658

PSA 96.41

MR 59.9748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.33597

PM7_Total_Energy_ev -2557.78897

PM7_Electronic_Energy_ev -15566.87413

PM7_Dipole_Debye 3.11879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 236.37

PM7_COSMO_Volue_cubic_ang 264.41

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 2.4847241470277877

OPENEYE_Name (2~{S})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CCCN1C(=O)C(C)CS)O

Canonical_SMILES SC[C@H](C(=O)N1CCC[C@H]1C(=O)O)C

InChI 1/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1

AuxInfo 1/1/N:7,3,4,5,8,9,6,2,1,10,12,11,13,14/E:(12,13)/F:7,3,4,5,8,9,6,2,1,10,12,13,11,14/rA:29cCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;;;s2s7s8;s2s5s6;d1;d2;s1;s8;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s13;s14;/rC:2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;.1312,3.9081,0;-.3675,3.0413,0;.5008,1.5426,0;3.7208,.8236,0;1.3645,3.0439,0;3.0136,-.7575,0;.6298,4.7749,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;3.47,-.9616,0;.3792,5.2075,0;

Duplicates ChEBI3380

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3380.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3380.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3380.sdf

Formula	C₉H₁₅NO₃S
MW	217.28
InChIKey	FAKRSMQSSFJEIM-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	0.5658
PSA	96.41
MR	59.9748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.33597
PM7_Total_Energy_ev	-2557.78897
PM7_Electronic_Energy_ev	-15566.87413
PM7_Dipole_Debye	3.11879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	236.37
PM7_COSMO_Volue_cubic_ang	264.41
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	2.4847241470277877
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CCCN1C(=O)C(C)CS)O
Canonical_SMILES	SC[C@H](C(=O)N1CCC[C@H]1C(=O)O)C
InChI	1/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
AuxInfo	1/1/N:7,3,4,5,8,9,6,2,1,10,12,11,13,14/E:(12,13)/F:7,3,4,5,8,9,6,2,1,10,12,13,11,14/rA:29cCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;;;s2s7s8;s2s5s6;d1;d2;s1;s8;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s13;s14;/rC:2.9108,.2372,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;.1312,3.9081,0;-.3675,3.0413,0;.5008,1.5426,0;3.7208,.8236,0;1.3645,3.0439,0;3.0136,-.7575,0;.6298,4.7749,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;3.47,-.9616,0;.3792,5.2075,0;
Duplicates	ChEBI3380
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3380.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3380.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3380.sdf