CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106469_s0_t1 (6824)

Formula C₈H₁₃NO₂

MW 155.2

InChIKey KTLHXGMSMPSJNA-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 0.78

logP 2.0832

PSA 38.66

MR 43.805

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.29641

PM7_Total_Energy_ev -1932.22098

PM7_Electronic_Energy_ev -10332.24739

PM7_Dipole_Debye 4.04624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 196.2

PM7_COSMO_Volue_cubic_ang 201.26

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 3.1088946321459177

OPENEYE_Name (1~{S},2~{Z})-1-(methoxymethyl)-2-(nitrosomethylene)cyclopentane

SMILES C1C(=CN=O)C(CC1)COC

Canonical_SMILES COC[C@H]1CCC/C/1=C/N=O

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

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

AuxInfo 1/0/N:7,4,1,5,3,8,2,6,9,10,11/rA:24cCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;w2;s1;s4;s2s5;;s6;s3;d9;s7s8;s1;s1;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;/rC:;-1.0014,0,0;-2.0319,-1.4144,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.034,2.3733,0;-2.2217,.5457,0;-3.0263,-1.3086,0;-3.6151,-2.1168,0;-2.6279,1.4595,0;.4889,-.1047,0;-.0526,-.4972,0;-1.8291,-1.8715,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-3.4909,2.1703,0;-2.5771,2.5764,0;-3.2371,2.8302,0;-2.0186,.0888,0;-2.6786,.3427,0;

Duplicates CHEMBL106469_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106469_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106469_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106469_s0_t1.sdf

Formula	C₈H₁₃NO₂
MW	155.2
InChIKey	KTLHXGMSMPSJNA-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	0.78
logP	2.0832
PSA	38.66
MR	43.805
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.29641
PM7_Total_Energy_ev	-1932.22098
PM7_Electronic_Energy_ev	-10332.24739
PM7_Dipole_Debye	4.04624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	196.2
PM7_COSMO_Volue_cubic_ang	201.26
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	3.1088946321459177
OPENEYE_Name	(1~{S},2~{Z})-1-(methoxymethyl)-2-(nitrosomethylene)cyclopentane
SMILES	C1C(=CN=O)C(CC1)COC
Canonical_SMILES	COC[C@H]1CCC/C/1=C/N=O
InChI	1/C8H13NO2/c1-11-6-8-4-2-3-7(8)5-9-10/h5,8H,2-4,6H2,1H3
InChI_3D	1S/C8H13NO2/c1-11-6-8-4-2-3-7(8)5-9-10/h5,8H,2-4,6H2,1H3/b7-5-/t8-/m1/s1
AuxInfo	1/0/N:7,4,1,5,3,8,2,6,9,10,11/rA:24cCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;w2;s1;s4;s2s5;;s6;s3;d9;s7s8;s1;s1;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;/rC:;-1.0014,0,0;-2.0319,-1.4144,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.034,2.3733,0;-2.2217,.5457,0;-3.0263,-1.3086,0;-3.6151,-2.1168,0;-2.6279,1.4595,0;.4889,-.1047,0;-.0526,-.4972,0;-1.8291,-1.8715,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-3.4909,2.1703,0;-2.5771,2.5764,0;-3.2371,2.8302,0;-2.0186,.0888,0;-2.6786,.3427,0;
Duplicates	CHEMBL106469_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106469_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106469_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106469_s0_t1.sdf