CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03673_p0 (3961)

Formula C₇H₉NO₂S

MW 171.21

InChIKey WTOFYLAWDLQMBZ-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP 1.4028

PSA 91.56

MR 43.3782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.33635

PM7_Total_Energy_ev -1934.7757

PM7_Electronic_Energy_ev -9515.34757

PM7_Dipole_Debye 2.91896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 192.33

PM7_COSMO_Volue_cubic_ang 199.17

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.678

PM7_Global_Hardness_ev 4.339

PM7_Global_Softness_ev 0.23046784973496198

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -1.08475

PM7_Electrophilicity_ev 2.976114772989168

OPENEYE_Name (2~{S})-2-amino-3-(2-thienyl)propanoic acid

SMILES c1cc(sc1)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1cccs1)N

InChI 1/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/f/h9H

InChI_3D 1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1

AuxInfo 1/1/N:1,2,3,6,4,7,5,8,9,10,11/E:(9,10)/F:1,2,3,6,4,7,5,8,10,9,11/rA:20cCCCCCCCNOOSHHHHHHHHH/rB:s1;d1;d2;;s4;s5s6;s7;d5;s5;s3s4;s1;s2;s3;s6;s6;s7;s8;s8;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.524,.6157,0;2.2648,1.2595,0;3.2163,1.5672,0;4.1678,1.8749,0;2.8538,-.1265,0;4.5018,.4064,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;3.0624,2.0429,0;4.2724,2.3638,0;4.5389,1.5398,0;4.6557,-.0693,0;

Duplicates DB03673_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03673_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03673_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03673_p0.sdf

Formula	C₇H₉NO₂S
MW	171.21
InChIKey	WTOFYLAWDLQMBZ-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	1.4028
PSA	91.56
MR	43.3782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.33635
PM7_Total_Energy_ev	-1934.7757
PM7_Electronic_Energy_ev	-9515.34757
PM7_Dipole_Debye	2.91896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	192.33
PM7_COSMO_Volue_cubic_ang	199.17
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.678
PM7_Global_Hardness_ev	4.339
PM7_Global_Softness_ev	0.23046784973496198
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-1.08475
PM7_Electrophilicity_ev	2.976114772989168
OPENEYE_Name	(2~{S})-2-amino-3-(2-thienyl)propanoic acid
SMILES	c1cc(sc1)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cccs1)N
InChI	1/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/f/h9H
InChI_3D	1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1
AuxInfo	1/1/N:1,2,3,6,4,7,5,8,9,10,11/E:(9,10)/F:1,2,3,6,4,7,5,8,10,9,11/rA:20cCCCCCCCNOOSHHHHHHHHH/rB:s1;d1;d2;;s4;s5s6;s7;d5;s5;s3s4;s1;s2;s3;s6;s6;s7;s8;s8;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.524,.6157,0;2.2648,1.2595,0;3.2163,1.5672,0;4.1678,1.8749,0;2.8538,-.1265,0;4.5018,.4064,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;3.0624,2.0429,0;4.2724,2.3638,0;4.5389,1.5398,0;4.6557,-.0693,0;
Duplicates	DB03673_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03673_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03673_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03673_p0.sdf