CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27398_t1 (7572)

Formula C₅H₆N₂O

MW 110.12

InChIKey MQSRGWNVEZRLDK-QDQILVOLNA-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 -0.15

logP 0.1511

PSA 45.75

MR 28.5607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.19386

PM7_Total_Energy_ev -1362.05933

PM7_Electronic_Energy_ev -5699.21846

PM7_Dipole_Debye 4.55171

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 139.46

PM7_COSMO_Volue_cubic_ang 129.76

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 2.4655036123300866

OPENEYE_Name 2-(1~{H}-imidazol-5-yl)acetaldehyde

SMILES c1c([nH]cn1)CC=O

Canonical_SMILES C(c1cnc[nH]1)C=O

InChI 1/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)/f/h7H

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;s2s3;s1d2;d4;s1;s2;s4;s5;s5;s6;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2089,1.5692,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-2.4171,2.5473,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.5803,1.2345,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;

Duplicates ChEBI27398_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27398_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27398_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27398_t1.sdf

Formula	C₅H₆N₂O
MW	110.12
InChIKey	MQSRGWNVEZRLDK-QDQILVOLNA-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	-0.15
logP	0.1511
PSA	45.75
MR	28.5607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.19386
PM7_Total_Energy_ev	-1362.05933
PM7_Electronic_Energy_ev	-5699.21846
PM7_Dipole_Debye	4.55171
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	139.46
PM7_COSMO_Volue_cubic_ang	129.76
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	2.4655036123300866
OPENEYE_Name	2-(1~{H}-imidazol-5-yl)acetaldehyde
SMILES	c1c([nH]cn1)CC=O
Canonical_SMILES	C(c1cnc[nH]1)C=O
InChI	1/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)/f/h7H
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;s2s3;s1d2;d4;s1;s2;s4;s5;s5;s6;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2089,1.5692,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-2.4171,2.5473,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.5803,1.2345,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;
Duplicates	ChEBI27398_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27398_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27398_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27398_t1.sdf