CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08766 (8396)

Formula C₁₅H₁₉NO₃S₂

MW 325.44

InChIKey UQWLOWFDKAFKAP-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

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 1.95

logP 2.3366

PSA 121.71

MR 91.2168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.09035

PM7_Total_Energy_ev -3525.11026

PM7_Electronic_Energy_ev -26237.58972

PM7_Dipole_Debye 6.00246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 322.39

PM7_COSMO_Volue_cubic_ang 390.73

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 2.7669825439453124

OPENEYE_Name (2~{S},4~{S})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)SC2CC(N(C2)C(=O)C(C)CS)C(=O)O

Canonical_SMILES SC[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc1ccccc1)C

InChI 1/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1

AuxInfo 1/1/N:13,1,2,3,4,5,9,10,14,15,6,12,11,8,7,16,18,17,19,20,21/E:(3,4)(5,6)(18,19)/F:13,1,2,3,4,5,9,10,14,15,6,12,11,8,7,16,18,19,17,20,21/E:(3,4)(5,6)/rA:40cCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7s9;s9s10;;;s8s13s14;s8s10s11;d7;d8;s7;s14;s6s12;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s19;s20;/rC:3.6383,-3.2312,0;2.6599,-3.0245,0;4.3108,-2.491,0;2.3508,-2.068,0;4.0017,-1.5345,0;3.0202,-1.3182,0;-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.1312,3.9081,0;-1.2343,3.54,0;-.3675,3.0413,0;.5008,1.5426,0;-2.7143,.8292,0;1.3645,3.0439,0;-2.0108,-.7535,0;-2.1011,4.0386,0;2.7127,-.3666,0;3.7921,-3.7069,0;2.3253,-3.396,0;4.7996,-2.5965,0;1.8616,-1.9647,0;4.338,-1.1645,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.3022,4.1574,0;.5646,3.6587,0;.3805,4.3415,0;-1.4836,3.1066,0;-.985,3.9733,0;-.6169,2.6079,0;-2.4677,-.9566,0;-2.5337,3.788,0;

Duplicates DB08766

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08766.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08766.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08766.sdf

Formula	C₁₅H₁₉NO₃S₂
MW	325.44
InChIKey	UQWLOWFDKAFKAP-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
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	1.95
logP	2.3366
PSA	121.71
MR	91.2168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.09035
PM7_Total_Energy_ev	-3525.11026
PM7_Electronic_Energy_ev	-26237.58972
PM7_Dipole_Debye	6.00246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	322.39
PM7_COSMO_Volue_cubic_ang	390.73
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	2.7669825439453124
OPENEYE_Name	(2~{S},4~{S})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)SC2CC(N(C2)C(=O)C(C)CS)C(=O)O
Canonical_SMILES	SC[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc1ccccc1)C
InChI	1/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,5,9,10,14,15,6,12,11,8,7,16,18,17,19,20,21/E:(3,4)(5,6)(18,19)/F:13,1,2,3,4,5,9,10,14,15,6,12,11,8,7,16,18,19,17,20,21/E:(3,4)(5,6)/rA:40cCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7s9;s9s10;;;s8s13s14;s8s10s11;d7;d8;s7;s14;s6s12;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s19;s20;/rC:3.6383,-3.2312,0;2.6599,-3.0245,0;4.3108,-2.491,0;2.3508,-2.068,0;4.0017,-1.5345,0;3.0202,-1.3182,0;-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.1312,3.9081,0;-1.2343,3.54,0;-.3675,3.0413,0;.5008,1.5426,0;-2.7143,.8292,0;1.3645,3.0439,0;-2.0108,-.7535,0;-2.1011,4.0386,0;2.7127,-.3666,0;3.7921,-3.7069,0;2.3253,-3.396,0;4.7996,-2.5965,0;1.8616,-1.9647,0;4.338,-1.1645,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.3022,4.1574,0;.5646,3.6587,0;.3805,4.3415,0;-1.4836,3.1066,0;-.985,3.9733,0;-.6169,2.6079,0;-2.4677,-.9566,0;-2.5337,3.788,0;
Duplicates	DB08766
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08766.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08766.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08766.sdf