CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4828_p0_t0 (1995)

Formula C₉H₁₅N₃O₂S

MW 229.3

InChIKey SSISHJJTAXXQAX-ZNJUECTONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP 0.4003

PSA 104.78

MR 58.9869

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.32664

PM7_Total_Energy_ev -2632.30404

PM7_Electronic_Energy_ev -16529.99928

PM7_Dipole_Debye 9.91999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 248.4

PM7_COSMO_Volue_cubic_ang 280.11

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 2.918289541473467

OPENEYE_Name (2~{S})-3-(2-sulfanyl-1~{H}-imidazol-4-yl)-2-(trimethylammonio)propanoate

SMILES c1c(nc([nH]1)S)CC(C(=O)[O-])[N+](C)(C)C

Canonical_SMILES OC(=O)[C@@H]([N+](C)(C)C)Cc1nc([nH]c1)S

InChI 1/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/f/h10,15H

InChI_3D 1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1

AuxInfo 1/2/N:5,6,7,8,1,2,9,4,3,11,10,12,13,14,15/E:(1,2,3)(13,14)/F:m/E:m/CRV:12+1,13-1/rA:30cCCCCCCCCCNNN+O-OSHHHHHHHHHHHHHHH/rB:d1;;;;;;s2;s4s8;s2d3;s1s3;s5s6s7s9;s4;d4;s3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s15;/rC:;.3065,-.9519,0;1.6196,0,0;-.5046,-3.7634,0;-2.4906,-4.791,0;-1.0935,-4.5716,0;-2.71,-3.3939,0;-.724,-2.3663,0;-1.3129,-3.1745,0;1.3079,-.9519,0;.8072,.5907,0;-1.9017,-3.9828,0;-.6105,-4.7578,0;.4095,-3.3579,0;2.5711,.3078,0;-.4756,.1543,0;-2.8947,-4.4966,0;-2.0865,-5.0855,0;-2.785,-5.1951,0;-1.3879,-4.9758,0;-.7991,-4.1675,0;-.6894,-4.8661,0;-2.4155,-2.9898,0;-3.0044,-3.798,0;-3.1141,-3.0995,0;-1.1281,-2.0719,0;-.3199,-2.6607,0;-1.717,-2.8801,0;.8064,1.0907,0;2.6757,.7967,0;

Duplicates ChEBI4828_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4828_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4828_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4828_p0_t0.sdf

Formula	C₉H₁₅N₃O₂S
MW	229.3
InChIKey	SSISHJJTAXXQAX-ZNJUECTONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	0.4003
PSA	104.78
MR	58.9869
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.32664
PM7_Total_Energy_ev	-2632.30404
PM7_Electronic_Energy_ev	-16529.99928
PM7_Dipole_Debye	9.91999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	248.4
PM7_COSMO_Volue_cubic_ang	280.11
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	2.918289541473467
OPENEYE_Name	(2~{S})-3-(2-sulfanyl-1~{H}-imidazol-4-yl)-2-(trimethylammonio)propanoate
SMILES	c1c(nc([nH]1)S)CC(C(=O)[O-])[N+](C)(C)C
Canonical_SMILES	OC(=O)[C@@H]([N+](C)(C)C)Cc1nc([nH]c1)S
InChI	1/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/f/h10,15H
InChI_3D	1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
AuxInfo	1/2/N:5,6,7,8,1,2,9,4,3,11,10,12,13,14,15/E:(1,2,3)(13,14)/F:m/E:m/CRV:12+1,13-1/rA:30cCCCCCCCCCNNN+O-OSHHHHHHHHHHHHHHH/rB:d1;;;;;;s2;s4s8;s2d3;s1s3;s5s6s7s9;s4;d4;s3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s15;/rC:;.3065,-.9519,0;1.6196,0,0;-.5046,-3.7634,0;-2.4906,-4.791,0;-1.0935,-4.5716,0;-2.71,-3.3939,0;-.724,-2.3663,0;-1.3129,-3.1745,0;1.3079,-.9519,0;.8072,.5907,0;-1.9017,-3.9828,0;-.6105,-4.7578,0;.4095,-3.3579,0;2.5711,.3078,0;-.4756,.1543,0;-2.8947,-4.4966,0;-2.0865,-5.0855,0;-2.785,-5.1951,0;-1.3879,-4.9758,0;-.7991,-4.1675,0;-.6894,-4.8661,0;-2.4155,-2.9898,0;-3.0044,-3.798,0;-3.1141,-3.0995,0;-1.1281,-2.0719,0;-.3199,-2.6607,0;-1.717,-2.8801,0;.8064,1.0907,0;2.6757,.7967,0;
Duplicates	ChEBI4828_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4828_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4828_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4828_p0_t0.sdf