CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04511 (4816)

Formula C₉H₁₅NO₅S

MW 249.28

InChIKey CZFFMUMOBDIXJU-TUSFSZEUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP 0.5646

PSA 129

MR 59.5133

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.36723

PM7_Total_Energy_ev -3148.93323

PM7_Electronic_Energy_ev -18365.34731

PM7_Dipole_Debye 2.35161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 270.49

PM7_COSMO_Volue_cubic_ang 292.59

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.3115

PM7_Electronigativity_ev 4.3115

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 2.1462916810991803

OPENEYE_Name (2~{R})-2-(3-carboxypropanoylamino)-4-methylsulfanyl-butanoic acid

SMILES C(=O)(CCC(=O)O)NC(C(=O)O)CCSC

Canonical_SMILES CSCC[C@H](C(=O)O)NC(=O)CCC(=O)O

InChI 1/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H

InChI_3D 1S/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,9,1,2,3,10,11,12,14,13,15,16/E:(12,13)(14,15)/F:4,5,6,7,8,9,1,2,3,10,11,14,12,15,13,16/rA:31cCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s7;s3s7;s1s9;d1;d2;d3;s2;s3;s4s8;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s14;s15;/rC:;-1.5,-2.5981,0;-1.5,1.866,0;-5.5,.866,0;-.5,-.866,0;-1,-1.7321,0;-2.5,.866,0;-3.5,.866,0;-1.5,.866,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-2.366,2.366,0;-1,-3.4641,0;-.634,2.366,0;-4.5,.866,0;-5.5,.366,0;-5.5,1.366,0;-6,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.5,.366,0;-2.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-1.5,.366,0;-.25,1.299,0;-1.25,-3.8971,0;-.634,2.866,0;

Duplicates DB04511

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04511.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04511.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04511.sdf

Formula	C₉H₁₅NO₅S
MW	249.28
InChIKey	CZFFMUMOBDIXJU-TUSFSZEUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	0.5646
PSA	129
MR	59.5133
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.36723
PM7_Total_Energy_ev	-3148.93323
PM7_Electronic_Energy_ev	-18365.34731
PM7_Dipole_Debye	2.35161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	270.49
PM7_COSMO_Volue_cubic_ang	292.59
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.3115
PM7_Electronigativity_ev	4.3115
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	2.1462916810991803
OPENEYE_Name	(2~{R})-2-(3-carboxypropanoylamino)-4-methylsulfanyl-butanoic acid
SMILES	C(=O)(CCC(=O)O)NC(C(=O)O)CCSC
Canonical_SMILES	CSCC[C@H](C(=O)O)NC(=O)CCC(=O)O
InChI	1/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H
InChI_3D	1S/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,9,1,2,3,10,11,12,14,13,15,16/E:(12,13)(14,15)/F:4,5,6,7,8,9,1,2,3,10,11,14,12,15,13,16/rA:31cCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s7;s3s7;s1s9;d1;d2;d3;s2;s3;s4s8;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s14;s15;/rC:;-1.5,-2.5981,0;-1.5,1.866,0;-5.5,.866,0;-.5,-.866,0;-1,-1.7321,0;-2.5,.866,0;-3.5,.866,0;-1.5,.866,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-2.366,2.366,0;-1,-3.4641,0;-.634,2.366,0;-4.5,.866,0;-5.5,.366,0;-5.5,1.366,0;-6,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.5,.366,0;-2.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-1.5,.366,0;-.25,1.299,0;-1.25,-3.8971,0;-.634,2.866,0;
Duplicates	DB04511
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04511.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04511.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04511.sdf