CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12237_s0_p0_t0 (9986)

Formula C₈H₁₇N₃O₂S

MW 219.3

InChIKey MOLOJNHYNHBPCW-HWVAXDMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.66

logP 1.2993

PSA 124.5

MR 59.0326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.70141

PM7_Total_Energy_ev -2538.29946

PM7_Electronic_Energy_ev -14845.70827

PM7_Dipole_Debye 5.19584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 259.88

PM7_COSMO_Volue_cubic_ang 273.73

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.689

PM7_Electronigativity_ev 4.689

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.5601677922682815

OPENEYE_Name (2~{S})-2-amino-4-[2-(ethanimidoylamino)ethylsulfanyl]butanoic acid

SMILES C(=N)(C)NCCSCCC(C(=O)O)N

Canonical_SMILES CC(=N)NCCSCC[C@@H](C(=O)O)N

InChI 1/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/f/h9,11-12H

InChI_3D 1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,8,2,9,10,11,12,13,14/E:(12,13)/F:3,4,5,6,7,1,8,2,9,10,11,13,12,14/rA:31cCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:;s1;;;s4;s5;s2s4;w1;s8;s1s5;d2;s2;s6s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s13;/rC:;3.366,5.5622,0;-.5,-.866,0;2,5.1962,0;0,1.7321,0;1.5,4.3301,0;.5,2.5981,0;2.5,6.0622,0;1,0,0;3,6.9282,0;-.5,.866,0;3.366,4.5622,0;4.2321,6.0622,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.567,5.4462,0;2.433,4.9462,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;2.067,6.3122,0;1.25,.433,0;2.75,7.3612,0;3.5,6.9282,0;-1,.866,0;4.6651,5.8122,0;

Duplicates DB12237_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12237_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12237_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12237_s0_p0_t0.sdf

Formula	C₈H₁₇N₃O₂S
MW	219.3
InChIKey	MOLOJNHYNHBPCW-HWVAXDMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.66
logP	1.2993
PSA	124.5
MR	59.0326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.70141
PM7_Total_Energy_ev	-2538.29946
PM7_Electronic_Energy_ev	-14845.70827
PM7_Dipole_Debye	5.19584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	259.88
PM7_COSMO_Volue_cubic_ang	273.73
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.689
PM7_Electronigativity_ev	4.689
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.5601677922682815
OPENEYE_Name	(2~{S})-2-amino-4-[2-(ethanimidoylamino)ethylsulfanyl]butanoic acid
SMILES	C(=N)(C)NCCSCCC(C(=O)O)N
Canonical_SMILES	CC(=N)NCCSCC[C@@H](C(=O)O)N
InChI	1/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/f/h9,11-12H
InChI_3D	1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,8,2,9,10,11,12,13,14/E:(12,13)/F:3,4,5,6,7,1,8,2,9,10,11,13,12,14/rA:31cCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:;s1;;;s4;s5;s2s4;w1;s8;s1s5;d2;s2;s6s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s13;/rC:;3.366,5.5622,0;-.5,-.866,0;2,5.1962,0;0,1.7321,0;1.5,4.3301,0;.5,2.5981,0;2.5,6.0622,0;1,0,0;3,6.9282,0;-.5,.866,0;3.366,4.5622,0;4.2321,6.0622,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.567,5.4462,0;2.433,4.9462,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;2.067,6.3122,0;1.25,.433,0;2.75,7.3612,0;3.5,6.9282,0;-1,.866,0;4.6651,5.8122,0;
Duplicates	DB12237_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12237_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12237_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12237_s0_p0_t0.sdf