CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16255_p7_t0 (5496)

Formula C₆H₁₂N₃O

MW 142.18

InChIKey ZQISRDCJNBUVMM-PLOHBAKRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.73

logP -1.445

PSA 76.55

MR 38.2946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.0718

PM7_Total_Energy_ev -1746.12231

PM7_Electronic_Energy_ev -8992.0474

PM7_Dipole_Debye 6.40922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.753

PM7_LUMO_Energy_ev -3.464

PM7_COSMO_Area_square_ang 178.97

PM7_COSMO_Volue_cubic_ang 176.91

PM7_Electron_Affinity_ev 3.464

PM7_Ionization_Energy_ev 12.753

PM7_Energy_Gap_ev 9.289

PM7_Global_Hardness_ev 4.6445

PM7_Global_Softness_ev 0.21530842932500807

PM7_Chemical_Potential_ev -8.1085

PM7_Electronigativity_ev 8.1085

PM7_Back_Donation_Energy_ev -1.161125

PM7_Electrophilicity_ev 7.078024787382926

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

SMILES c1c(nc[nH]1)CC(CO)[NH3+]

Canonical_SMILES OC[C@@H]([NH3+])Cc1c[nH]cn1

InChI 1/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/fC6H12N3O/h7-8H/q+1

InChI_3D 1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/t5-/m0/s1

AuxInfo 1/1/N:4,1,5,2,6,3,9,8,7,10/F:m/rA:22cCCCCCCNNN+OHHHHHHHHHHHH/rB:;d1;s3;;s4s5;d2s3;s1s2;s6;s5;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s10;s9;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;-1.4601,-3.3766,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-.063,-3.1572,0;-2.0489,-4.1848,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.2753,-2.2739,0;.8064,1.0907,0;.2314,-2.7531,0;-.3574,-3.5613,0;-1.8462,-4.6419,0;.3411,-3.4517,0;

Duplicates ChEBI16255_p7_t0;ChEBI57699_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16255_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16255_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16255_p7_t0.sdf

Formula	C₆H₁₂N₃O
MW	142.18
InChIKey	ZQISRDCJNBUVMM-PLOHBAKRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.73
logP	-1.445
PSA	76.55
MR	38.2946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.0718
PM7_Total_Energy_ev	-1746.12231
PM7_Electronic_Energy_ev	-8992.0474
PM7_Dipole_Debye	6.40922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.753
PM7_LUMO_Energy_ev	-3.464
PM7_COSMO_Area_square_ang	178.97
PM7_COSMO_Volue_cubic_ang	176.91
PM7_Electron_Affinity_ev	3.464
PM7_Ionization_Energy_ev	12.753
PM7_Energy_Gap_ev	9.289
PM7_Global_Hardness_ev	4.6445
PM7_Global_Softness_ev	0.21530842932500807
PM7_Chemical_Potential_ev	-8.1085
PM7_Electronigativity_ev	8.1085
PM7_Back_Donation_Energy_ev	-1.161125
PM7_Electrophilicity_ev	7.078024787382926
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-(1~{H}-imidazol-4-yl)ethyl]ammonium
SMILES	c1c(nc[nH]1)CC(CO)[NH3+]
Canonical_SMILES	OC[C@@H]([NH3+])Cc1c[nH]cn1
InChI	1/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/fC6H12N3O/h7-8H/q+1
InChI_3D	1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:4,1,5,2,6,3,9,8,7,10/F:m/rA:22cCCCCCCNNN+OHHHHHHHHHHHH/rB:;d1;s3;;s4s5;d2s3;s1s2;s6;s5;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s10;s9;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;-1.4601,-3.3766,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-.063,-3.1572,0;-2.0489,-4.1848,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.2753,-2.2739,0;.8064,1.0907,0;.2314,-2.7531,0;-.3574,-3.5613,0;-1.8462,-4.6419,0;.3411,-3.4517,0;
Duplicates	ChEBI16255_p7_t0;ChEBI57699_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16255_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16255_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16255_p7_t0.sdf