CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8421_t0 (3788)

Formula C₇H₁₀N₂O

MW 138.17

InChIKey ZWDNKJLSSOTOJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.1174

PSA 35.83

MR 43.9265

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.72825

PM7_Total_Energy_ev -1660.10401

PM7_Electronic_Energy_ev -8150.09011

PM7_Dipole_Debye 2.407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.7

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 177.29

PM7_COSMO_Volue_cubic_ang 172.94

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 7.7

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -3.862

PM7_Electronigativity_ev 3.862

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 1.9430750390828557

OPENEYE_Name (2~{E})-1-methyl-4~{H}-pyridine-2-carbaldehyde oxime

SMILES C1=CN(C(=CC1)C=NO)C

Canonical_SMILES CN1C=CCC=C1/C=N/O

InChI 1/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h3-6,10H,2H2,1H3

InChI_3D 1S/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h3-6,10H,2H2,1H3/b8-6+

AuxInfo 1/0/N:7,6,1,2,3,5,4,8,9,10/rA:20nCCCCCCCNNOHHHHHHHHHH/rB:;d1;d2;s4;s1s2;;w5;s3s4s7;s8;s1;s2;s3;s5;s6;s6;s7;s7;s7;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;;0,3.0104,0;1.7379,3.0001,0;0,2.0104,0;2.6054,3.4976,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;.321,-.3833,0;-.321,-.3833,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6069,3.9976,0;

Duplicates ChEBI8421_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8421_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8421_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8421_t0.sdf

Formula	C₇H₁₀N₂O
MW	138.17
InChIKey	ZWDNKJLSSOTOJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.1174
PSA	35.83
MR	43.9265
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.72825
PM7_Total_Energy_ev	-1660.10401
PM7_Electronic_Energy_ev	-8150.09011
PM7_Dipole_Debye	2.407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.7
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	177.29
PM7_COSMO_Volue_cubic_ang	172.94
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	7.7
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-3.862
PM7_Electronigativity_ev	3.862
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	1.9430750390828557
OPENEYE_Name	(2~{E})-1-methyl-4~{H}-pyridine-2-carbaldehyde oxime
SMILES	C1=CN(C(=CC1)C=NO)C
Canonical_SMILES	CN1C=CCC=C1/C=N/O
InChI	1/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h3-6,10H,2H2,1H3
InChI_3D	1S/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h3-6,10H,2H2,1H3/b8-6+
AuxInfo	1/0/N:7,6,1,2,3,5,4,8,9,10/rA:20nCCCCCCCNNOHHHHHHHHHH/rB:;d1;d2;s4;s1s2;;w5;s3s4s7;s8;s1;s2;s3;s5;s6;s6;s7;s7;s7;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;;0,3.0104,0;1.7379,3.0001,0;0,2.0104,0;2.6054,3.4976,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;.321,-.3833,0;-.321,-.3833,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6069,3.9976,0;
Duplicates	ChEBI8421_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8421_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8421_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8421_t0.sdf