CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27398_t0 (7571)

Formula C₅H₆N₂O

MW 110.12

InChIKey MQSRGWNVEZRLDK-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.49

logP 0.1511

PSA 45.75

MR 28.5607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.97934

PM7_Total_Energy_ev -1361.97277

PM7_Electronic_Energy_ev -5652.98504

PM7_Dipole_Debye 2.74354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev 0.615

PM7_COSMO_Area_square_ang 142.02

PM7_COSMO_Volue_cubic_ang 133.02

PM7_Electron_Affinity_ev -0.615

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 10.051

PM7_Global_Hardness_ev 5.0255

PM7_Global_Softness_ev 0.19898517560441747

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -1.256375

PM7_Electrophilicity_ev 1.9353805840214904

OPENEYE_Name 2-(1~{H}-imidazol-4-yl)acetaldehyde

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

Canonical_SMILES C(c1c[nH]cn1)C=O

InChI 1/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)/f/h6H

InChI_3D 1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)

AuxInfo 1/1/N:5,4,1,2,3,7,6,8/F:m/rA:14nCCCCCNNOHHHHHH/rB:;d1;;s3s4;d2s3;s1s2;d4;s1;s2;s4;s5;s5;s7;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;-.4756,.1543,0;2.0953,.1539,0;-.6685,-3.0254,0;.1218,-2.0546,0;-.6865,-1.4657,0;.8064,1.0907,0;

Duplicates ChEBI27398_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27398_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27398_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27398_t0.sdf

Formula	C₅H₆N₂O
MW	110.12
InChIKey	MQSRGWNVEZRLDK-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.49
logP	0.1511
PSA	45.75
MR	28.5607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.97934
PM7_Total_Energy_ev	-1361.97277
PM7_Electronic_Energy_ev	-5652.98504
PM7_Dipole_Debye	2.74354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	0.615
PM7_COSMO_Area_square_ang	142.02
PM7_COSMO_Volue_cubic_ang	133.02
PM7_Electron_Affinity_ev	-0.615
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	10.051
PM7_Global_Hardness_ev	5.0255
PM7_Global_Softness_ev	0.19898517560441747
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-1.256375
PM7_Electrophilicity_ev	1.9353805840214904
OPENEYE_Name	2-(1~{H}-imidazol-4-yl)acetaldehyde
SMILES	c1c(nc[nH]1)CC=O
Canonical_SMILES	C(c1c[nH]cn1)C=O
InChI	1/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)/f/h6H
InChI_3D	1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)
AuxInfo	1/1/N:5,4,1,2,3,7,6,8/F:m/rA:14nCCCCCNNOHHHHHH/rB:;d1;;s3s4;d2s3;s1s2;d4;s1;s2;s4;s5;s5;s7;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;-.4756,.1543,0;2.0953,.1539,0;-.6685,-3.0254,0;.1218,-2.0546,0;-.6865,-1.4657,0;.8064,1.0907,0;
Duplicates	ChEBI27398_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27398_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27398_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27398_t0.sdf