CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27676_p0_t1 (7754)

Formula C₆H₁₀N₃O

MW 140.16

InChIKey VYOIELONWKIZJS-GIFCLZFSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP -1.2384

PSA 73.39

MR 37.3328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.60422

PM7_Total_Energy_ev -1718.03827

PM7_Electronic_Energy_ev -8489.35511

PM7_Dipole_Debye 11.79959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.038

PM7_LUMO_Energy_ev -4.49

PM7_COSMO_Area_square_ang 174.34

PM7_COSMO_Volue_cubic_ang 175.4

PM7_Electron_Affinity_ev 4.49

PM7_Ionization_Energy_ev 13.038

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -8.764

PM7_Electronigativity_ev 8.764

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 8.985458118858212

OPENEYE_Name [(1~{S})-1-formyl-2-(1~{H}-imidazol-5-yl)ethyl]ammonium

SMILES c1c([nH]cn1)CC(C=O)[NH3+]

Canonical_SMILES C(c1cnc[nH]1)[C@H]([NH3+])C=O

InChI 1/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/fC6H10N3O/h7,9H/q+1

InChI_3D 1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1

AuxInfo 1/1/N:5,1,4,2,6,3,9,7,8,10/F:m/rA:20cCCCCCCNNN+OHHHHHHHHHH/rB:;d1;;s3;s4s5;s1d2;s2s3;s6;d4;s1;s2;s4;s5;s5;s6;s8;s9;s9;s9;/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;-.2944,-.4041,0;1.7888,1.1058,0;-2.2349,2.8918,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;

Duplicates ChEBI27676_p0_t1;ChEBI27676_p7_t1;ChEBI64802_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p0_t1.sdf

Formula	C₆H₁₀N₃O
MW	140.16
InChIKey	VYOIELONWKIZJS-GIFCLZFSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	-1.2384
PSA	73.39
MR	37.3328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.60422
PM7_Total_Energy_ev	-1718.03827
PM7_Electronic_Energy_ev	-8489.35511
PM7_Dipole_Debye	11.79959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.038
PM7_LUMO_Energy_ev	-4.49
PM7_COSMO_Area_square_ang	174.34
PM7_COSMO_Volue_cubic_ang	175.4
PM7_Electron_Affinity_ev	4.49
PM7_Ionization_Energy_ev	13.038
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-8.764
PM7_Electronigativity_ev	8.764
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	8.985458118858212
OPENEYE_Name	[(1~{S})-1-formyl-2-(1~{H}-imidazol-5-yl)ethyl]ammonium
SMILES	c1c([nH]cn1)CC(C=O)[NH3+]
Canonical_SMILES	C(c1cnc[nH]1)[C@H]([NH3+])C=O
InChI	1/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/fC6H10N3O/h7,9H/q+1
InChI_3D	1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:5,1,4,2,6,3,9,7,8,10/F:m/rA:20cCCCCCCNNN+OHHHHHHHHHH/rB:;d1;;s3;s4s5;s1d2;s2s3;s6;d4;s1;s2;s4;s5;s5;s6;s8;s9;s9;s9;/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;-.2944,-.4041,0;1.7888,1.1058,0;-2.2349,2.8918,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;
Duplicates	ChEBI27676_p0_t1;ChEBI27676_p7_t1;ChEBI64802_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p0_t1.sdf