CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15781_t0 (5170)

Formula C₉H₁₅N₃O₂

MW 197.24

InChIKey GPPYTCRVKHULJH-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.59

logP 0.1116

PSA 65.98

MR 51.7349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.57287

PM7_Total_Energy_ev -2455.38179

PM7_Electronic_Energy_ev -15028.98622

PM7_Dipole_Debye 8.77289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 223.4

PM7_COSMO_Volue_cubic_ang 250.76

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.479

PM7_Electronigativity_ev 4.479

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.3899739099356685

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

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

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

InChI 1/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/f/h10H

InChI_3D 1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1

AuxInfo 1/2/N:5,6,7,8,1,2,3,9,4,11,10,12,13,14/E:(1,2,3)(13,14)/F:m/E:m/CRV:12+1,13-1/rA:29cCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHH/rB:;d1;;;;;s3;s4s8;d2s3;s1s2;s5s6s7s9;s4;d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;/rC:;1.6196,0,0;.3065,-.9519,0;-.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;-.4756,.1543,0;2.0953,.1539,0;-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;

Duplicates ChEBI15781_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15781_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15781_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15781_t0.sdf

Formula	C₉H₁₅N₃O₂
MW	197.24
InChIKey	GPPYTCRVKHULJH-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.59
logP	0.1116
PSA	65.98
MR	51.7349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.57287
PM7_Total_Energy_ev	-2455.38179
PM7_Electronic_Energy_ev	-15028.98622
PM7_Dipole_Debye	8.77289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	223.4
PM7_COSMO_Volue_cubic_ang	250.76
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.479
PM7_Electronigativity_ev	4.479
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.3899739099356685
OPENEYE_Name	(2~{S})-3-(1~{H}-imidazol-4-yl)-2-(trimethylammonio)propanoate
SMILES	c1c(nc[nH]1)CC(C(=O)[O-])[N+](C)(C)C
Canonical_SMILES	OC(=O)[C@@H]([N+](C)(C)C)Cc1nc[nH]c1
InChI	1/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/f/h10H
InChI_3D	1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1
AuxInfo	1/2/N:5,6,7,8,1,2,3,9,4,11,10,12,13,14/E:(1,2,3)(13,14)/F:m/E:m/CRV:12+1,13-1/rA:29cCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHH/rB:;d1;;;;;s3;s4s8;d2s3;s1s2;s5s6s7s9;s4;d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;/rC:;1.6196,0,0;.3065,-.9519,0;-.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;-.4756,.1543,0;2.0953,.1539,0;-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;
Duplicates	ChEBI15781_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15781_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15781_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15781_t0.sdf