CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01935 (2170)

Formula C₁₂H₁₅NO₃S

MW 253.32

InChIKey REPVVNYZORKKPQ-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.5093

PSA 105.2

MR 68.1455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.2429

PM7_Total_Energy_ev -2925.88756

PM7_Electronic_Energy_ev -18643.41045

PM7_Dipole_Debye 5.40619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 273.48

PM7_COSMO_Volue_cubic_ang 309.42

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.5685031380753136

OPENEYE_Name 3-[[(1~{R})-1-benzyl-2-sulfanyl-ethyl]amino]-3-oxo-propanoic acid

SMILES c1ccc(cc1)CC(CS)NC(=O)CC(=O)O

Canonical_SMILES SC[C@@H](Cc1ccccc1)NC(=O)CC(=O)O

InChI 1/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,10,11,6,12,7,8,13,14,15,16,17/E:(2,3)(4,5)(15,16)/F:1,2,3,4,5,9,10,11,6,12,7,8,13,14,16,15,17/E:(2,3)(4,5)/rA:32cCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8;;s9s11;s7s12;d7;d8;s8;s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;-3.5,4.8764,0;0,3.0104,0;-2.5,4.8764,0;0,5.0104,0;0,4.0104,0;-1,4.0104,0;-1,5.7425,0;-4,4.0104,0;-4,5.7425,0;0,6.0104,0;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;-2.5,5.3764,0;-2.5,4.3764,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-1.25,3.5774,0;-4.5,5.7425,0;.433,6.2604,0;

Duplicates DB01935

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01935.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01935.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01935.sdf

Formula	C₁₂H₁₅NO₃S
MW	253.32
InChIKey	REPVVNYZORKKPQ-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.5093
PSA	105.2
MR	68.1455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.2429
PM7_Total_Energy_ev	-2925.88756
PM7_Electronic_Energy_ev	-18643.41045
PM7_Dipole_Debye	5.40619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	273.48
PM7_COSMO_Volue_cubic_ang	309.42
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.5685031380753136
OPENEYE_Name	3-[[(1~{R})-1-benzyl-2-sulfanyl-ethyl]amino]-3-oxo-propanoic acid
SMILES	c1ccc(cc1)CC(CS)NC(=O)CC(=O)O
Canonical_SMILES	SC[C@@H](Cc1ccccc1)NC(=O)CC(=O)O
InChI	1/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,10,11,6,12,7,8,13,14,15,16,17/E:(2,3)(4,5)(15,16)/F:1,2,3,4,5,9,10,11,6,12,7,8,13,14,16,15,17/E:(2,3)(4,5)/rA:32cCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8;;s9s11;s7s12;d7;d8;s8;s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;-3.5,4.8764,0;0,3.0104,0;-2.5,4.8764,0;0,5.0104,0;0,4.0104,0;-1,4.0104,0;-1,5.7425,0;-4,4.0104,0;-4,5.7425,0;0,6.0104,0;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;-2.5,5.3764,0;-2.5,4.3764,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-1.25,3.5774,0;-4.5,5.7425,0;.433,6.2604,0;
Duplicates	DB01935
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01935.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01935.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01935.sdf