CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03673_p7 (3962)

Formula C₇H₉NO₂S

MW 171.21

InChIKey WTOFYLAWDLQMBZ-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.78

logP -0.0143

PSA 93.18

MR 44.6359

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.61913

PM7_Total_Energy_ev -1933.82959

PM7_Electronic_Energy_ev -9590.53398

PM7_Dipole_Debye 10.92828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 189.93

PM7_COSMO_Volue_cubic_ang 194.83

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -5.3125

PM7_Electronigativity_ev 5.3125

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 3.426327091173971

OPENEYE_Name (2~{S})-2-azaniumyl-3-(2-thienyl)propanoate

SMILES c1cc(sc1)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1cccs1)[NH3+]

InChI 1/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/f/h8H

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

AuxInfo 1/1/N:1,2,3,6,4,7,5,8,9,10,11/E:(9,10)/F:m/E:m/rA:20cCCCCCCCN+OO-SHHHHHHHHH/rB:s1;d1;d2;;s4;s5s6;s7;d5;s5;s3s4;s1;s2;s3;s6;s6;s7;s8;s8;s8;/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;4.0139,2.3506,0;4.3216,1.3991,0;4.6435,2.0287,0;

Duplicates DB03673_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03673_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03673_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03673_p7.sdf

Formula	C₇H₉NO₂S
MW	171.21
InChIKey	WTOFYLAWDLQMBZ-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.78
logP	-0.0143
PSA	93.18
MR	44.6359
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.61913
PM7_Total_Energy_ev	-1933.82959
PM7_Electronic_Energy_ev	-9590.53398
PM7_Dipole_Debye	10.92828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	189.93
PM7_COSMO_Volue_cubic_ang	194.83
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-5.3125
PM7_Electronigativity_ev	5.3125
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	3.426327091173971
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(2-thienyl)propanoate
SMILES	c1cc(sc1)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1cccs1)[NH3+]
InChI	1/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/f/h8H
InChI_3D	1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/p+1/t6-/m0/s1
AuxInfo	1/1/N:1,2,3,6,4,7,5,8,9,10,11/E:(9,10)/F:m/E:m/rA:20cCCCCCCCN+OO-SHHHHHHHHH/rB:s1;d1;d2;;s4;s5s6;s7;d5;s5;s3s4;s1;s2;s3;s6;s6;s7;s8;s8;s8;/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;4.0139,2.3506,0;4.3216,1.3991,0;4.6435,2.0287,0;
Duplicates	DB03673_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03673_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03673_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03673_p7.sdf