CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28389_s0 (8192)

Formula C₁₅H₁₈N₂O₆S

MW 354.38

InChIKey IFPDMYFQTNXKKD-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.25

logP 0.7904

PSA 147.13

MR 89.249

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.14033

PM7_Total_Energy_ev -4404.64606

PM7_Electronic_Energy_ev -32965.31662

PM7_Dipole_Debye 2.38873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 338.32

PM7_COSMO_Volue_cubic_ang 397.67

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.4825227436823103

OPENEYE_Name 2-[[(1~{S},2~{S},4~{R},5~{R})-4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)pyrrolidine-2-carbonyl]amino]acetic acid

SMILES c1cc2c(cc1C3CC(N(C3CS)O)C(=O)NCC(=O)O)OCO2

Canonical_SMILES SC[C@H]1[C@H](C[C@H](N1O)C(=O)NCC(=O)O)c1ccc2c(c1)OCO2

InChI 1/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/f/h16,18H

InChI_3D 1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/t9-,10+,11+/m1/s1

AuxInfo 1/1/N:1,2,3,9,14,15,10,4,11,12,13,5,6,8,7,17,16,19,22,18,23,20,21,24/E:(18,19)/F:1,2,3,9,14,15,10,4,11,12,13,5,6,8,7,17,16,22,19,18,23,20,21,24/rA:42cCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s9;s11;s8;s13;s12s13;s7s14;d7;d8;s5s10;s6s10;s8;s16;s15;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s17;s22;s23;s24;/rC:1.6296,-2.3333,0;1.5281,-3.3338,0;-.0967,-2.1478,0;.8172,-1.7403,0;.6061,-3.7355,0;-.2074,-3.1417,0;-1.9056,.241,0;-4.5419,.0169,0;;-.7144,-4.6903,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.6281,.4231,0;2.1899,2.4664,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;-4.647,-.9776,0;.2926,-4.6924,0;-1.0235,-3.7318,0;-5.3505,.6051,0;.4993,2.5426,0;2.6908,3.3319,0;2.0862,-2.1296,0;1.9319,-3.6286,0;-.5004,-1.8528,0;.0518,-.4973,0;-.4893,-.1031,0;-.6632,-5.1877,0;-1.2037,-4.7932,0;1.4904,-.1047,0;-.5571,1.3845,0;1.7697,.7476,0;-3.425,-.0338,0;-3.8312,.8799,0;1.7572,2.7169,0;2.6227,2.216,0;-2.6617,1.3265,0;-5.8074,.402,0;.0659,2.7919,0;2.4413,3.7652,0;

Duplicates ChEBI28389_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28389_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28389_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28389_s0.sdf

Formula	C₁₅H₁₈N₂O₆S
MW	354.38
InChIKey	IFPDMYFQTNXKKD-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.25
logP	0.7904
PSA	147.13
MR	89.249
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.14033
PM7_Total_Energy_ev	-4404.64606
PM7_Electronic_Energy_ev	-32965.31662
PM7_Dipole_Debye	2.38873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	338.32
PM7_COSMO_Volue_cubic_ang	397.67
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.4825227436823103
OPENEYE_Name	2-[[(1~{S},2~{S},4~{R},5~{R})-4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)pyrrolidine-2-carbonyl]amino]acetic acid
SMILES	c1cc2c(cc1C3CC(N(C3CS)O)C(=O)NCC(=O)O)OCO2
Canonical_SMILES	SC[C@H]1[C@H](C[C@H](N1O)C(=O)NCC(=O)O)c1ccc2c(c1)OCO2
InChI	1/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/f/h16,18H
InChI_3D	1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/t9-,10+,11+/m1/s1
AuxInfo	1/1/N:1,2,3,9,14,15,10,4,11,12,13,5,6,8,7,17,16,19,22,18,23,20,21,24/E:(18,19)/F:1,2,3,9,14,15,10,4,11,12,13,5,6,8,7,17,16,22,19,18,23,20,21,24/rA:42cCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s9;s11;s8;s13;s12s13;s7s14;d7;d8;s5s10;s6s10;s8;s16;s15;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s17;s22;s23;s24;/rC:1.6296,-2.3333,0;1.5281,-3.3338,0;-.0967,-2.1478,0;.8172,-1.7403,0;.6061,-3.7355,0;-.2074,-3.1417,0;-1.9056,.241,0;-4.5419,.0169,0;;-.7144,-4.6903,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.6281,.4231,0;2.1899,2.4664,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;-4.647,-.9776,0;.2926,-4.6924,0;-1.0235,-3.7318,0;-5.3505,.6051,0;.4993,2.5426,0;2.6908,3.3319,0;2.0862,-2.1296,0;1.9319,-3.6286,0;-.5004,-1.8528,0;.0518,-.4973,0;-.4893,-.1031,0;-.6632,-5.1877,0;-1.2037,-4.7932,0;1.4904,-.1047,0;-.5571,1.3845,0;1.7697,.7476,0;-3.425,-.0338,0;-3.8312,.8799,0;1.7572,2.7169,0;2.6227,2.216,0;-2.6617,1.3265,0;-5.8074,.402,0;.0659,2.7919,0;2.4413,3.7652,0;
Duplicates	ChEBI28389_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28389_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28389_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28389_s0.sdf