CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI433_s0 (126)

Formula C₁₆H₂₀N₂O₆S

MW 368.4

InChIKey LNRYWMBIOOXPID-UCMAGDEDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

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 -1.72

logP 1.1789

PSA 147.13

MR 94.056

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.79301

PM7_Total_Energy_ev -4554.70742

PM7_Electronic_Energy_ev -35277.55737

PM7_Dipole_Debye 2.59282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 355.25

PM7_COSMO_Volue_cubic_ang 418.74

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 2.4709101731601733

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

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

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

InChI 1/C16H20N2O6S/c1-8(16(20)21)17-15(19)11-5-10(12(6-25)18(11)22)9-2-3-13-14(4-9)24-7-23-13/h2-4,8,10-12,22,25H,5-7H2,1H3,(H,17,19)(H,20,21)/f/h17,20H

InChI_3D 1S/C16H20N2O6S/c1-8(16(20)21)17-15(19)11-5-10(12(6-25)18(11)22)9-2-3-13-14(4-9)24-7-23-13/h2-4,8,10-12,22,25H,5-7H2,1H3,(H,17,19)(H,20,21)/t8-,10+,11-,12-/m0/s1

AuxInfo 1/1/N:14,1,2,3,9,15,10,16,4,11,12,13,5,6,7,8,18,17,19,20,23,24,21,22,25/E:(20,21)/F:14,1,2,3,9,15,10,16,4,11,12,13,5,6,7,8,18,17,19,23,20,24,21,22,25/rA:45cCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s9;s11;;s13;s8s14;s12s13;s7s16;d7;d8;s5s10;s6s10;s8;s17;s15;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s18;s23;s24;s25;/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;-4.0343,1.3368,0;;-.7144,-4.6903,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.2219,-.4907,0;2.1899,2.4664,0;-3.6281,.4231,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;-3.446,2.1455,0;.2926,-4.6924,0;-1.0235,-3.7318,0;-5.0287,1.442,0;.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;-2.765,-.2876,0;-3.6788,-.6938,0;-3.0188,-.9476,0;1.7572,2.7169,0;2.6227,2.216,0;-4.085,.22,0;-2.6617,1.3265,0;-5.2318,1.8989,0;.0659,2.7919,0;2.4413,3.7652,0;

Duplicates ChEBI433_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI433_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI433_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI433_s0.sdf

Formula	C₁₆H₂₀N₂O₆S
MW	368.4
InChIKey	LNRYWMBIOOXPID-UCMAGDEDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
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	-1.72
logP	1.1789
PSA	147.13
MR	94.056
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.79301
PM7_Total_Energy_ev	-4554.70742
PM7_Electronic_Energy_ev	-35277.55737
PM7_Dipole_Debye	2.59282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	355.25
PM7_COSMO_Volue_cubic_ang	418.74
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	2.4709101731601733
OPENEYE_Name	(2~{S})-2-[[(1~{S},2~{S},4~{R},5~{R})-4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILES	c1cc2c(cc1C3CC(N(C3CS)O)C(=O)NC(C(=O)O)C)OCO2
Canonical_SMILES	SC[C@H]1[C@H](C[C@H](N1O)C(=O)N[C@H](C(=O)O)C)c1ccc2c(c1)OCO2
InChI	1/C16H20N2O6S/c1-8(16(20)21)17-15(19)11-5-10(12(6-25)18(11)22)9-2-3-13-14(4-9)24-7-23-13/h2-4,8,10-12,22,25H,5-7H2,1H3,(H,17,19)(H,20,21)/f/h17,20H
InChI_3D	1S/C16H20N2O6S/c1-8(16(20)21)17-15(19)11-5-10(12(6-25)18(11)22)9-2-3-13-14(4-9)24-7-23-13/h2-4,8,10-12,22,25H,5-7H2,1H3,(H,17,19)(H,20,21)/t8-,10+,11-,12-/m0/s1
AuxInfo	1/1/N:14,1,2,3,9,15,10,16,4,11,12,13,5,6,7,8,18,17,19,20,23,24,21,22,25/E:(20,21)/F:14,1,2,3,9,15,10,16,4,11,12,13,5,6,7,8,18,17,19,23,20,24,21,22,25/rA:45cCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s9;s11;;s13;s8s14;s12s13;s7s16;d7;d8;s5s10;s6s10;s8;s17;s15;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s18;s23;s24;s25;/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;-4.0343,1.3368,0;;-.7144,-4.6903,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.2219,-.4907,0;2.1899,2.4664,0;-3.6281,.4231,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;-3.446,2.1455,0;.2926,-4.6924,0;-1.0235,-3.7318,0;-5.0287,1.442,0;.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;-2.765,-.2876,0;-3.6788,-.6938,0;-3.0188,-.9476,0;1.7572,2.7169,0;2.6227,2.216,0;-4.085,.22,0;-2.6617,1.3265,0;-5.2318,1.8989,0;.0659,2.7919,0;2.4413,3.7652,0;
Duplicates	ChEBI433_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI433_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI433_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI433_s0.sdf