CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08640 (8259)

Formula C₁₄H₁₉NO₅S

MW 313.37

InChIKey IDDWUPNJUMHKFQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP 2.6709

PSA 108.92

MR 78.1175

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.34505

PM7_Total_Energy_ev -3816.10172

PM7_Electronic_Energy_ev -27154.78688

PM7_Dipole_Debye 2.29451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.99

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 315.53

PM7_COSMO_Volue_cubic_ang 364.09

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 9.99

PM7_Energy_Gap_ev 9.561

PM7_Global_Hardness_ev 4.7805

PM7_Global_Softness_ev 0.20918313983892897

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -1.195125

PM7_Electrophilicity_ev 2.8384991371195483

OPENEYE_Name (2~{S},3~{S})-3-formyl-2-[(p-tolylsulfonylamino)methyl]pentanoic acid

SMILES c1cc(ccc1C)S(=O)(=O)NCC(C(=O)O)C(C=O)CC

Canonical_SMILES CC[C@@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)C)C=O

InChI 1/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1

AuxInfo 1/1/N:10,9,11,1,2,3,4,12,7,5,13,6,14,8,15,16,17,20,18,19,21/E:(4,5)(6,7)(17,18)(19,20)/F:10,9,11,1,2,3,4,12,7,5,13,6,14,8,15,16,20,17,18,19,21/E:(4,5)(6,7)(19,20)/CRV:21.6/rA:40cCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s10;;s7s11;s8s12s13;s12;d7;d8;;;s8;s6s15d18d19;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.0981,4.6444,0;-1.2321,5.8764,0;0,-1,0;-4.3301,6.5104,0;-3.4641,6.0104,0;-.866,4.5104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;0,4.0104,0;-4.0981,4.6444,0;-.2321,5.8764,0;1,3.0104,0;-1,3.0104,0;-1.7321,6.7425,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,4.2114,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-4.0801,6.9434,0;-4.5801,6.0774,0;-4.7631,6.7604,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-1.116,4.0774,0;-.616,4.9434,0;-2.3481,5.9434,0;-1.9821,4.5774,0;.433,4.2604,0;-1.4821,7.1755,0;

Duplicates DB08640

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08640.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08640.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08640.sdf

Formula	C₁₄H₁₉NO₅S
MW	313.37
InChIKey	IDDWUPNJUMHKFQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	2.6709
PSA	108.92
MR	78.1175
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.34505
PM7_Total_Energy_ev	-3816.10172
PM7_Electronic_Energy_ev	-27154.78688
PM7_Dipole_Debye	2.29451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.99
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	315.53
PM7_COSMO_Volue_cubic_ang	364.09
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	9.99
PM7_Energy_Gap_ev	9.561
PM7_Global_Hardness_ev	4.7805
PM7_Global_Softness_ev	0.20918313983892897
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-1.195125
PM7_Electrophilicity_ev	2.8384991371195483
OPENEYE_Name	(2~{S},3~{S})-3-formyl-2-[(p-tolylsulfonylamino)methyl]pentanoic acid
SMILES	c1cc(ccc1C)S(=O)(=O)NCC(C(=O)O)C(C=O)CC
Canonical_SMILES	CC[C@@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)C)C=O
InChI	1/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1
AuxInfo	1/1/N:10,9,11,1,2,3,4,12,7,5,13,6,14,8,15,16,17,20,18,19,21/E:(4,5)(6,7)(17,18)(19,20)/F:10,9,11,1,2,3,4,12,7,5,13,6,14,8,15,16,20,17,18,19,21/E:(4,5)(6,7)(19,20)/CRV:21.6/rA:40cCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s10;;s7s11;s8s12s13;s12;d7;d8;;;s8;s6s15d18d19;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.0981,4.6444,0;-1.2321,5.8764,0;0,-1,0;-4.3301,6.5104,0;-3.4641,6.0104,0;-.866,4.5104,0;-2.5981,5.5104,0;-1.7321,5.0104,0;0,4.0104,0;-4.0981,4.6444,0;-.2321,5.8764,0;1,3.0104,0;-1,3.0104,0;-1.7321,6.7425,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,4.2114,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-4.0801,6.9434,0;-4.5801,6.0774,0;-4.7631,6.7604,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-1.116,4.0774,0;-.616,4.9434,0;-2.3481,5.9434,0;-1.9821,4.5774,0;.433,4.2604,0;-1.4821,7.1755,0;
Duplicates	DB08640
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08640.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08640.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08640.sdf