CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32512_p0_t0 (10311)

Formula C₆H₁₁N₃O₂

MW 157.17

InChIKey HNDVDQJCIGZPNO-DAFYBCIANA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.01

logP -1.1385

PSA 96.52

MR 39.8673

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 320.24047

PM7_Total_Energy_ev -2017.93138

PM7_Electronic_Energy_ev -10629.53532

PM7_Dipole_Debye 5.88932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.585

PM7_LUMO_Energy_ev -8.277

PM7_COSMO_Area_square_ang 181.32

PM7_COSMO_Volue_cubic_ang 186.59

PM7_Electron_Affinity_ev 8.277

PM7_Ionization_Energy_ev 18.585

PM7_Energy_Gap_ev 10.308

PM7_Global_Hardness_ev 5.154

PM7_Global_Softness_ev 0.19402405898331393

PM7_Chemical_Potential_ev -13.431

PM7_Electronigativity_ev 13.431

PM7_Back_Donation_Energy_ev -1.2885

PM7_Electrophilicity_ev 17.500170838183934

OPENEYE_Name [(1~{S})-1-carboxy-2-(1~{H}-imidazol-3-ium-4-yl)ethyl]ammonium

SMILES c1c([nH+]c[nH]1)CC(C(=O)O)[NH3+]

Canonical_SMILES OC(=O)[C@@H]([NH3+])Cc1c[nH]c[nH]1

InChI 1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/fC6H11N3O2/h7-10H/q+2

InChI_3D 1S/C6H10N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5,8-9H,1,7H2,(H,10,11)/p+1/t5-/m0/s1

AuxInfo 1/1/N:5,1,2,3,6,4,9,7,8,10,11/E:(10,11)/F:5,1,2,3,6,4,9,7,8,11,10/rA:22cCCCCCCNN+N+OOHHHHHHHHHHH/rB:;d1;;s3;s4s5;s1s2;d2s3;s6;d4;s4;s1;s2;s5;s5;s6;s7;s8;s9;s9;s9;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-.9221,2.7287,0;-2.5696,3.2633,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;1.2948,-.4048,0;.4999,2.0426,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-2.4153,3.7389,0;

Duplicates ChEBI32512_p0_t0;ChEBI32527_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32512_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32512_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32512_p0_t0.sdf

Formula	C₆H₁₁N₃O₂
MW	157.17
InChIKey	HNDVDQJCIGZPNO-DAFYBCIANA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.01
logP	-1.1385
PSA	96.52
MR	39.8673
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	320.24047
PM7_Total_Energy_ev	-2017.93138
PM7_Electronic_Energy_ev	-10629.53532
PM7_Dipole_Debye	5.88932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.585
PM7_LUMO_Energy_ev	-8.277
PM7_COSMO_Area_square_ang	181.32
PM7_COSMO_Volue_cubic_ang	186.59
PM7_Electron_Affinity_ev	8.277
PM7_Ionization_Energy_ev	18.585
PM7_Energy_Gap_ev	10.308
PM7_Global_Hardness_ev	5.154
PM7_Global_Softness_ev	0.19402405898331393
PM7_Chemical_Potential_ev	-13.431
PM7_Electronigativity_ev	13.431
PM7_Back_Donation_Energy_ev	-1.2885
PM7_Electrophilicity_ev	17.500170838183934
OPENEYE_Name	[(1~{S})-1-carboxy-2-(1~{H}-imidazol-3-ium-4-yl)ethyl]ammonium
SMILES	c1c([nH+]c[nH]1)CC(C(=O)O)[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])Cc1c[nH]c[nH]1
InChI	1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/fC6H11N3O2/h7-10H/q+2
InChI_3D	1S/C6H10N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5,8-9H,1,7H2,(H,10,11)/p+1/t5-/m0/s1
AuxInfo	1/1/N:5,1,2,3,6,4,9,7,8,10,11/E:(10,11)/F:5,1,2,3,6,4,9,7,8,11,10/rA:22cCCCCCCNN+N+OOHHHHHHHHHHH/rB:;d1;;s3;s4s5;s1s2;d2s3;s6;d4;s4;s1;s2;s5;s5;s6;s7;s8;s9;s9;s9;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-.9221,2.7287,0;-2.5696,3.2633,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;1.2948,-.4048,0;.4999,2.0426,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-2.4153,3.7389,0;
Duplicates	ChEBI32512_p0_t0;ChEBI32527_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32512_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32512_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32512_p0_t0.sdf