CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27676_p7_t0 (7755)

Formula C₆H₁₀N₃O

MW 140.16

InChIKey VYOIELONWKIZJS-MIEGGNJZNA-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 150.96098

PM7_Total_Energy_ev -1718.50478

PM7_Electronic_Energy_ev -8511.63273

PM7_Dipole_Debye 7.0414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.987

PM7_LUMO_Energy_ev -3.938

PM7_COSMO_Area_square_ang 172.98

PM7_COSMO_Volue_cubic_ang 171.74

PM7_Electron_Affinity_ev 3.938

PM7_Ionization_Energy_ev 12.987

PM7_Energy_Gap_ev 9.049

PM7_Global_Hardness_ev 4.5245

PM7_Global_Softness_ev 0.22101889711570338

PM7_Chemical_Potential_ev -8.4625

PM7_Electronigativity_ev 8.4625

PM7_Back_Donation_Energy_ev -1.131125

PM7_Electrophilicity_ev 7.914013288761189

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

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

Canonical_SMILES C(c1c[nH]cn1)[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/h7-8H/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:5,1,4,2,6,3,9,8,7,10/F:m/rA:20cCCCCCCNNN+OHHHHHHHHHH/rB:;d1;;s3;s4s5;d2s3;s1s2;s6;d4;s1;s2;s4;s5;s5;s6;s8;s9;s9;s9;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;-2.1365,-2.1823,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.7545,-3.7807,0;

Duplicates ChEBI27676_p7_t0;ChEBI64802_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p7_t0.sdf

Formula	C₆H₁₀N₃O
MW	140.16
InChIKey	VYOIELONWKIZJS-MIEGGNJZNA-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	150.96098
PM7_Total_Energy_ev	-1718.50478
PM7_Electronic_Energy_ev	-8511.63273
PM7_Dipole_Debye	7.0414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.987
PM7_LUMO_Energy_ev	-3.938
PM7_COSMO_Area_square_ang	172.98
PM7_COSMO_Volue_cubic_ang	171.74
PM7_Electron_Affinity_ev	3.938
PM7_Ionization_Energy_ev	12.987
PM7_Energy_Gap_ev	9.049
PM7_Global_Hardness_ev	4.5245
PM7_Global_Softness_ev	0.22101889711570338
PM7_Chemical_Potential_ev	-8.4625
PM7_Electronigativity_ev	8.4625
PM7_Back_Donation_Energy_ev	-1.131125
PM7_Electrophilicity_ev	7.914013288761189
OPENEYE_Name	[(1~{S})-1-formyl-2-(1~{H}-imidazol-4-yl)ethyl]ammonium
SMILES	c1c(nc[nH]1)CC(C=O)[NH3+]
Canonical_SMILES	C(c1c[nH]cn1)[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/h7-8H/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:5,1,4,2,6,3,9,8,7,10/F:m/rA:20cCCCCCCNNN+OHHHHHHHHHH/rB:;d1;;s3;s4s5;d2s3;s1s2;s6;d4;s1;s2;s4;s5;s5;s6;s8;s9;s9;s9;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;-2.1365,-2.1823,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.7545,-3.7807,0;
Duplicates	ChEBI27676_p7_t0;ChEBI64802_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p7_t0.sdf