CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105414_s0_t1 (5619)

Formula C₈H₁₃NO₂

MW 155.2

InChIKey DJAUOORMQJWMNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 2.0832

PSA 38.66

MR 43.805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.47512

PM7_Total_Energy_ev -1932.29809

PM7_Electronic_Energy_ev -9940.13746

PM7_Dipole_Debye 4.45285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 202.11

PM7_COSMO_Volue_cubic_ang 201.26

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.241435789667444

OPENEYE_Name (1~{R},3~{Z})-1-(methoxymethyl)-3-(nitrosomethylene)cyclopentane

SMILES C1C(=CN=O)CC(C1)COC

Canonical_SMILES COC[C@@H]1CC/C(=C/N=O)/C1

InChI 1/C8H13NO2/c1-11-6-8-3-2-7(4-8)5-9-10/h5,8H,2-4,6H2,1H3

InChI_3D 1S/C8H13NO2/c1-11-6-8-3-2-7(4-8)5-9-10/h5,8H,2-4,6H2,1H3/b7-5-/t8-/m1/s1

AuxInfo 1/0/N:7,1,4,5,3,8,2,6,9,10,11/rA:24cCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;w2;s1;s2;s4s5;;s6;s3;d9;s7s8;s1;s1;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;/rC:;-1.0014,0,0;-1.5903,-.8082,0;.3117,.9519,0;-1.3079,.9519,0;-.5007,1.5426,0;-3.016,4.324,0;-1.6745,2.8406,0;-1.1847,-1.7223,0;-1.7736,-2.5306,0;-2.3452,3.5823,0;.4889,-.1047,0;-.0526,-.4972,0;-2.0874,-.7553,0;.5621,1.3847,0;.7681,.7478,0;-1.7648,.7488,0;-1.5585,1.3846,0;-.1665,1.9145,0;-2.6451,4.6593,0;-3.3868,3.9886,0;-3.3513,4.6948,0;-1.3036,3.1759,0;-2.0453,2.5052,0;

Duplicates CHEMBL105414_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105414_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105414_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105414_s0_t1.sdf

Formula	C₈H₁₃NO₂
MW	155.2
InChIKey	DJAUOORMQJWMNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	2.0832
PSA	38.66
MR	43.805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.47512
PM7_Total_Energy_ev	-1932.29809
PM7_Electronic_Energy_ev	-9940.13746
PM7_Dipole_Debye	4.45285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	202.11
PM7_COSMO_Volue_cubic_ang	201.26
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.241435789667444
OPENEYE_Name	(1~{R},3~{Z})-1-(methoxymethyl)-3-(nitrosomethylene)cyclopentane
SMILES	C1C(=CN=O)CC(C1)COC
Canonical_SMILES	COC[C@@H]1CC/C(=C/N=O)/C1
InChI	1/C8H13NO2/c1-11-6-8-3-2-7(4-8)5-9-10/h5,8H,2-4,6H2,1H3
InChI_3D	1S/C8H13NO2/c1-11-6-8-3-2-7(4-8)5-9-10/h5,8H,2-4,6H2,1H3/b7-5-/t8-/m1/s1
AuxInfo	1/0/N:7,1,4,5,3,8,2,6,9,10,11/rA:24cCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;w2;s1;s2;s4s5;;s6;s3;d9;s7s8;s1;s1;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;/rC:;-1.0014,0,0;-1.5903,-.8082,0;.3117,.9519,0;-1.3079,.9519,0;-.5007,1.5426,0;-3.016,4.324,0;-1.6745,2.8406,0;-1.1847,-1.7223,0;-1.7736,-2.5306,0;-2.3452,3.5823,0;.4889,-.1047,0;-.0526,-.4972,0;-2.0874,-.7553,0;.5621,1.3847,0;.7681,.7478,0;-1.7648,.7488,0;-1.5585,1.3846,0;-.1665,1.9145,0;-2.6451,4.6593,0;-3.3868,3.9886,0;-3.3513,4.6948,0;-1.3036,3.1759,0;-2.0453,2.5052,0;
Duplicates	CHEMBL105414_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105414_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105414_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105414_s0_t1.sdf