CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08199 (7769)

Formula C₁₃H₁₆N₂O₅S

MW 312.34

InChIKey DHTSUHYTYUXMOL-RVQYIEHVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 1.1938

PSA 143.53

MR 77.4282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.22035

PM7_Total_Energy_ev -3839.0388

PM7_Electronic_Energy_ev -24995.45462

PM7_Dipole_Debye 2.60857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.355

PM7_COSMO_Area_square_ang 330.51

PM7_COSMO_Volue_cubic_ang 361.78

PM7_Electron_Affinity_ev 0.355

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 2.50773631898971

OPENEYE_Name 2-[[(2~{R})-2-(benzyloxycarbonylamino)-3-sulfanyl-propanoyl]amino]acetic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NCC(=O)O)CS

Canonical_SMILES SC[C@@H](C(=O)NCC(=O)O)NC(=O)OCc1ccccc1

InChI 1/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/f/h14-16H

InChI_3D 1S/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,11,10,12,6,13,8,7,9,14,15,17,19,16,18,20,21/E:(2,3)(4,5)(16,17)/F:1,2,3,4,5,11,10,12,6,13,8,7,9,14,15,19,17,16,18,20,21/E:(2,3)(4,5)/rA:37cCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s8;;s7s12;s7s11;s9s13;d7;d8;d9;s8;s9s10;s12;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2321,6.8764,0;-.7321,9.4745,0;-.866,4.5104,0;0,3.0104,0;-1.2321,8.6085,0;-2.2321,5.1444,0;-1.7321,6.0104,0;-1.7321,7.7425,0;-.866,5.5104,0;-.2321,6.8764,0;.2679,9.4745,0;-1.7321,4.0104,0;-1.2321,10.3405,0;0,4.0104,0;-2.7321,4.2783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.799,8.3585,0;-1.6651,8.8585,0;-2.6651,5.3944,0;-1.799,4.8944,0;-2.1651,6.2604,0;-2.2321,7.7425,0;-.433,5.7604,0;-.9821,10.7735,0;-3.2321,4.2783,0;

Duplicates DB08199

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08199.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08199.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08199.sdf

Formula	C₁₃H₁₆N₂O₅S
MW	312.34
InChIKey	DHTSUHYTYUXMOL-RVQYIEHVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	1.1938
PSA	143.53
MR	77.4282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.22035
PM7_Total_Energy_ev	-3839.0388
PM7_Electronic_Energy_ev	-24995.45462
PM7_Dipole_Debye	2.60857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.355
PM7_COSMO_Area_square_ang	330.51
PM7_COSMO_Volue_cubic_ang	361.78
PM7_Electron_Affinity_ev	0.355
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	2.50773631898971
OPENEYE_Name	2-[[(2~{R})-2-(benzyloxycarbonylamino)-3-sulfanyl-propanoyl]amino]acetic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NCC(=O)O)CS
Canonical_SMILES	SC[C@@H](C(=O)NCC(=O)O)NC(=O)OCc1ccccc1
InChI	1/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/f/h14-16H
InChI_3D	1S/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,11,10,12,6,13,8,7,9,14,15,17,19,16,18,20,21/E:(2,3)(4,5)(16,17)/F:1,2,3,4,5,11,10,12,6,13,8,7,9,14,15,19,17,16,18,20,21/E:(2,3)(4,5)/rA:37cCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s8;;s7s12;s7s11;s9s13;d7;d8;d9;s8;s9s10;s12;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2321,6.8764,0;-.7321,9.4745,0;-.866,4.5104,0;0,3.0104,0;-1.2321,8.6085,0;-2.2321,5.1444,0;-1.7321,6.0104,0;-1.7321,7.7425,0;-.866,5.5104,0;-.2321,6.8764,0;.2679,9.4745,0;-1.7321,4.0104,0;-1.2321,10.3405,0;0,4.0104,0;-2.7321,4.2783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.799,8.3585,0;-1.6651,8.8585,0;-2.6651,5.3944,0;-1.799,4.8944,0;-2.1651,6.2604,0;-2.2321,7.7425,0;-.433,5.7604,0;-.9821,10.7735,0;-3.2321,4.2783,0;
Duplicates	DB08199
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08199.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08199.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08199.sdf