CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03427_p0 (3708)

Formula C₁₃H₂₁N₃O₆S

MW 347.39

InChIKey JJJCGQKXGIRXKN-VRZGSXQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.24

logP 0.2207

PSA 197.62

MR 84.3144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.4041

PM7_Total_Energy_ev -4388.44145

PM7_Electronic_Energy_ev -30320.21704

PM7_Dipole_Debye 3.59125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 369.46

PM7_COSMO_Volue_cubic_ang 407.6

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 2.7108984830805136

OPENEYE_Name (2~{S})-2-amino-6-[[(1~{R})-2-[[(1~{R})-1-carboxyallyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-6-oxo-hexanoic acid

SMILES C=CC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N

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

InChI 1/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/f/h15-16,19,21H

InChI_3D 1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9-/m0/s1

AuxInfo 1/1/N:1,2,8,9,7,10,13,11,12,3,4,6,5,14,16,15,17,18,20,22,19,21,23/E:(19,20)(21,22)/F:1,2,8,9,7,10,13,11,12,3,4,6,5,14,16,15,17,18,22,20,21,19,23/rA:44cCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s7;s8;;s2s5;s4s10;s6s9;s13;s4s11;s3s12;d3;d4;d5;d6;s5;s6;s10;s1;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s21;s22;s23;/rC:;1,0,0;3.2321,-2.866,0;2.366,-.634,0;2,1.7321,0;.366,-5.8301,0;2.7321,-3.7321,0;2.2321,-4.5981,0;1.7321,-5.4641,0;4.0981,-1.634,0;1.5,.866,0;3.2321,-1.134,0;1.2321,-6.3301,0;.7321,-7.1962,0;2.366,.366,0;2.7321,-2,0;4.2321,-2.866,0;1.5,-1.134,0;1.5,2.5981,0;.366,-4.8301,0;3,1.7321,0;-.5,-6.3301,0;4.9641,-2.134,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.1651,-3.9821,0;2.299,-3.4821,0;2.6651,-4.8481,0;1.799,-4.3481,0;2.1651,-5.7141,0;1.299,-5.2141,0;4.3481,-1.201,0;3.8481,-2.067,0;1.067,1.116,0;3.4821,-.701,0;1.6651,-6.5801,0;.9821,-7.6292,0;.2321,-7.1962,0;2.799,.616,0;2.2321,-2,0;3.25,2.1651,0;-.933,-6.0801,0;5.3971,-1.884,0;

Duplicates DB03427_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03427_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03427_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03427_p0.sdf

Formula	C₁₃H₂₁N₃O₆S
MW	347.39
InChIKey	JJJCGQKXGIRXKN-VRZGSXQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.24
logP	0.2207
PSA	197.62
MR	84.3144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.4041
PM7_Total_Energy_ev	-4388.44145
PM7_Electronic_Energy_ev	-30320.21704
PM7_Dipole_Debye	3.59125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	369.46
PM7_COSMO_Volue_cubic_ang	407.6
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	2.7108984830805136
OPENEYE_Name	(2~{S})-2-amino-6-[[(1~{R})-2-[[(1~{R})-1-carboxyallyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-6-oxo-hexanoic acid
SMILES	C=CC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
Canonical_SMILES	SC[C@@H](C(=O)N[C@@H](C(=O)O)C=C)NC(=O)CCC[C@@H](C(=O)O)N
InChI	1/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/f/h15-16,19,21H
InChI_3D	1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9-/m0/s1
AuxInfo	1/1/N:1,2,8,9,7,10,13,11,12,3,4,6,5,14,16,15,17,18,20,22,19,21,23/E:(19,20)(21,22)/F:1,2,8,9,7,10,13,11,12,3,4,6,5,14,16,15,17,18,22,20,21,19,23/rA:44cCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s7;s8;;s2s5;s4s10;s6s9;s13;s4s11;s3s12;d3;d4;d5;d6;s5;s6;s10;s1;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s21;s22;s23;/rC:;1,0,0;3.2321,-2.866,0;2.366,-.634,0;2,1.7321,0;.366,-5.8301,0;2.7321,-3.7321,0;2.2321,-4.5981,0;1.7321,-5.4641,0;4.0981,-1.634,0;1.5,.866,0;3.2321,-1.134,0;1.2321,-6.3301,0;.7321,-7.1962,0;2.366,.366,0;2.7321,-2,0;4.2321,-2.866,0;1.5,-1.134,0;1.5,2.5981,0;.366,-4.8301,0;3,1.7321,0;-.5,-6.3301,0;4.9641,-2.134,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.1651,-3.9821,0;2.299,-3.4821,0;2.6651,-4.8481,0;1.799,-4.3481,0;2.1651,-5.7141,0;1.299,-5.2141,0;4.3481,-1.201,0;3.8481,-2.067,0;1.067,1.116,0;3.4821,-.701,0;1.6651,-6.5801,0;.9821,-7.6292,0;.2321,-7.1962,0;2.799,.616,0;2.2321,-2,0;3.25,2.1651,0;-.933,-6.0801,0;5.3971,-1.884,0;
Duplicates	DB03427_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03427_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03427_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03427_p0.sdf