CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105414_s0_t0 (5618)

Formula C₈H₁₃NO₂

MW 155.2

InChIKey UIVMDKRDCPWLNN-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 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.4292

PSA 41.82

MR 43.4815

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.57893

PM7_Total_Energy_ev -1932.95263

PM7_Electronic_Energy_ev -9856.57063

PM7_Dipole_Debye 1.52193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -0.118

PM7_COSMO_Area_square_ang 203.24

PM7_COSMO_Volue_cubic_ang 200.83

PM7_Electron_Affinity_ev 0.118

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 9.261

PM7_Global_Hardness_ev 4.6305

PM7_Global_Softness_ev 0.21595939963286903

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.157625

PM7_Electrophilicity_ev 2.434753509340244

OPENEYE_Name (1~{E},4~{R})-4-(methoxymethyl)cyclopentene-1-carbaldehyde oxime

SMILES C1=C(CC(C1)COC)C=NO

Canonical_SMILES COC[C@H]1CC(=CC1)/C=N/O

InChI 1/C8H13NO2/c1-11-6-8-3-2-7(4-8)5-9-10/h2,5,8,10H,3-4,6H2,1H3

InChI_3D 1S/C8H13NO2/c1-11-6-8-3-2-7(4-8)5-9-10/h2,5,8,10H,3-4,6H2,1H3/b9-5+/t8-/m1/s1

AuxInfo 1/0/N:7,1,4,5,3,8,2,6,9,10,11/rA:24cCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s4s5;;s6;w3;s9;s7s8;s1;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s10;/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;.2934,-.4048,0;-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;-1.5708,-2.9876,0;

Duplicates CHEMBL105414_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105414_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105414_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105414_s0_t0.sdf

Formula	C₈H₁₃NO₂
MW	155.2
InChIKey	UIVMDKRDCPWLNN-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	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.4292
PSA	41.82
MR	43.4815
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.57893
PM7_Total_Energy_ev	-1932.95263
PM7_Electronic_Energy_ev	-9856.57063
PM7_Dipole_Debye	1.52193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-0.118
PM7_COSMO_Area_square_ang	203.24
PM7_COSMO_Volue_cubic_ang	200.83
PM7_Electron_Affinity_ev	0.118
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	9.261
PM7_Global_Hardness_ev	4.6305
PM7_Global_Softness_ev	0.21595939963286903
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.157625
PM7_Electrophilicity_ev	2.434753509340244
OPENEYE_Name	(1~{E},4~{R})-4-(methoxymethyl)cyclopentene-1-carbaldehyde oxime
SMILES	C1=C(CC(C1)COC)C=NO
Canonical_SMILES	COC[C@H]1CC(=CC1)/C=N/O
InChI	1/C8H13NO2/c1-11-6-8-3-2-7(4-8)5-9-10/h2,5,8,10H,3-4,6H2,1H3
InChI_3D	1S/C8H13NO2/c1-11-6-8-3-2-7(4-8)5-9-10/h2,5,8,10H,3-4,6H2,1H3/b9-5+/t8-/m1/s1
AuxInfo	1/0/N:7,1,4,5,3,8,2,6,9,10,11/rA:24cCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s4s5;;s6;w3;s9;s7s8;s1;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s10;/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;.2934,-.4048,0;-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;-1.5708,-2.9876,0;
Duplicates	CHEMBL105414_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105414_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105414_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105414_s0_t0.sdf