CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00859_p7 (983)

Formula C₅H₁₁NO₂S

MW 149.21

InChIKey VVNCNSJFMMFHPL-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP -0.6101

PSA 103.74

MR 39.8529

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.04174

PM7_Total_Energy_ev -1716.01464

PM7_Electronic_Energy_ev -8444.75067

PM7_Dipole_Debye 10.28154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 168.78

PM7_COSMO_Volue_cubic_ang 179.62

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 2.5978977965307077

OPENEYE_Name (2~{S})-2-azaniumyl-3-methyl-3-sulfanyl-butanoate

SMILES C(=O)(C(C(C)(C)S)[NH3+])[O-]

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

InChI 1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/f/h6H

InChI_3D 1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/p+1/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9/E:(1,2)(7,8)/F:m/E:m/rA:20cCCCCCN+OO-SHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;d1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s6;s6;s9;s6;/rC:;-.134,-2.2321,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.866,-.5,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;1.366,-.5,0;-1.799,-.116,0;

Duplicates DB00859_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00859_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00859_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00859_p7.sdf

Formula	C₅H₁₁NO₂S
MW	149.21
InChIKey	VVNCNSJFMMFHPL-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	-0.6101
PSA	103.74
MR	39.8529
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.04174
PM7_Total_Energy_ev	-1716.01464
PM7_Electronic_Energy_ev	-8444.75067
PM7_Dipole_Debye	10.28154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	168.78
PM7_COSMO_Volue_cubic_ang	179.62
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	2.5978977965307077
OPENEYE_Name	(2~{S})-2-azaniumyl-3-methyl-3-sulfanyl-butanoate
SMILES	C(=O)(C(C(C)(C)S)[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(S)(C)C)C(=O)O
InChI	1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/f/h6H
InChI_3D	1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/p+1/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9/E:(1,2)(7,8)/F:m/E:m/rA:20cCCCCCN+OO-SHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;d1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s6;s6;s9;s6;/rC:;-.134,-2.2321,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.866,-.5,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;1.366,-.5,0;-1.799,-.116,0;
Duplicates	DB00859_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00859_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00859_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00859_p7.sdf