CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8421_t1 (3789)

Formula C₇H₁₀N₂O

MW 138.17

InChIKey AHNBGQWMFADTDW-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 0

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 1.7714

PSA 32.67

MR 44.25

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.46134

PM7_Total_Energy_ev -1659.72573

PM7_Electronic_Energy_ev -8231.12032

PM7_Dipole_Debye 6.33719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 175.81

PM7_COSMO_Volue_cubic_ang 173.56

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 2.8750824795081966

OPENEYE_Name (2~{E})-1-methyl-2-(nitrosomethylene)-3,4-dihydropyridine

SMILES C1=CN(C(=CN=O)CC1)C

Canonical_SMILES CN1C=CCC/C/1=CN=O

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

InChI_3D 1S/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h3,5-6H,2,4H2,1H3/b7-6+

AuxInfo 1/0/N:7,6,1,2,3,5,4,8,9,10/rA:20nCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;w4;s1s2;;s5;s3s4s7;d8;s1;s2;s2;s3;s5;s6;s6;s7;s7;s7;/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;1.36,.5838,0;1.0376,.0273,0;-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;

Duplicates ChEBI8421_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8421_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8421_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8421_t1.sdf

Formula	C₇H₁₀N₂O
MW	138.17
InChIKey	AHNBGQWMFADTDW-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	0
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	1.7714
PSA	32.67
MR	44.25
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.46134
PM7_Total_Energy_ev	-1659.72573
PM7_Electronic_Energy_ev	-8231.12032
PM7_Dipole_Debye	6.33719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	175.81
PM7_COSMO_Volue_cubic_ang	173.56
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	2.8750824795081966
OPENEYE_Name	(2~{E})-1-methyl-2-(nitrosomethylene)-3,4-dihydropyridine
SMILES	C1=CN(C(=CN=O)CC1)C
Canonical_SMILES	CN1C=CCC/C/1=CN=O
InChI	1/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h3,5-6H,2,4H2,1H3
InChI_3D	1S/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h3,5-6H,2,4H2,1H3/b7-6+
AuxInfo	1/0/N:7,6,1,2,3,5,4,8,9,10/rA:20nCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;w4;s1s2;;s5;s3s4s7;d8;s1;s2;s2;s3;s5;s6;s6;s7;s7;s7;/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;1.36,.5838,0;1.0376,.0273,0;-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;
Duplicates	ChEBI8421_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8421_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8421_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8421_t1.sdf