CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186037_m3_p0 (100607)

Formula C₇H₁₅N₃O₂S

MW 205.27

InChIKey NGVMVBQRKZPFLB-NTGMBSGFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.4

logP 1.2568

PSA 127

MR 54.2256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.15672

PM7_Total_Energy_ev -2388.51646

PM7_Electronic_Energy_ev -13719.56708

PM7_Dipole_Debye 2.54005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 234.67

PM7_COSMO_Volue_cubic_ang 254.08

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 2.7838369284876907

OPENEYE_Name (2~{S})-2-amino-5-[(~{Z})-[amino(methylsulfanyl)methylene]amino]pentanoic acid

SMILES C(=O)(C(CCCN=C(N)SC)N)O

Canonical_SMILES CS/C(=NCCC[C@@H](C(=O)O)N)/N

InChI 1/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/f/h11H,9H2

InChI_3D 1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,10,9,8,11,12,13/E:(11,12)/F:3,4,5,6,7,1,2,10,9,8,12,11,13/rA:28cCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;w2s6;s2;s7;d1;s1;s2s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s12;/rC:;-2,-5.1962,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-5.1962,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-2.5,-6.0622,0;-3.5,-6.5622,0;-3.5,-5.5622,0;-4,-6.0622,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.067,-1.116,0;-.75,-4.7631,0;-.75,-5.6292,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates ChEBI186037_m3_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186037_m3_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186037_m3_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186037_m3_p0.sdf

Formula	C₇H₁₅N₃O₂S
MW	205.27
InChIKey	NGVMVBQRKZPFLB-NTGMBSGFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.4
logP	1.2568
PSA	127
MR	54.2256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.15672
PM7_Total_Energy_ev	-2388.51646
PM7_Electronic_Energy_ev	-13719.56708
PM7_Dipole_Debye	2.54005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	234.67
PM7_COSMO_Volue_cubic_ang	254.08
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	2.7838369284876907
OPENEYE_Name	(2~{S})-2-amino-5-[(~{Z})-[amino(methylsulfanyl)methylene]amino]pentanoic acid
SMILES	C(=O)(C(CCCN=C(N)SC)N)O
Canonical_SMILES	CS/C(=NCCC[C@@H](C(=O)O)N)/N
InChI	1/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/f/h11H,9H2
InChI_3D	1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,10,9,8,11,12,13/E:(11,12)/F:3,4,5,6,7,1,2,10,9,8,12,11,13/rA:28cCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;w2s6;s2;s7;d1;s1;s2s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s12;/rC:;-2,-5.1962,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-5.1962,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-2.5,-6.0622,0;-3.5,-6.5622,0;-3.5,-5.5622,0;-4,-6.0622,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.067,-1.116,0;-.75,-4.7631,0;-.75,-5.6292,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	ChEBI186037_m3_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186037_m3_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186037_m3_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186037_m3_p0.sdf