CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108277_s0_t0 (8840)

Formula C₈H₁₃NO₂

MW 155.2

InChIKey UOKKXTZSNWGYGN-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 3

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 1.51

logP 1.5717

PSA 41.82

MR 43.4815

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.4077

PM7_Total_Energy_ev -1933.191

PM7_Electronic_Energy_ev -10128.33387

PM7_Dipole_Debye 2.82089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev 0.055

PM7_COSMO_Area_square_ang 196.86

PM7_COSMO_Volue_cubic_ang 198.37

PM7_Electron_Affinity_ev -0.055

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 9.329

PM7_Global_Hardness_ev 4.6645

PM7_Global_Softness_ev 0.21438525029477973

PM7_Chemical_Potential_ev -4.6095

PM7_Electronigativity_ev 4.6095

PM7_Back_Donation_Energy_ev -1.166125

PM7_Electrophilicity_ev 2.2775742576910707

OPENEYE_Name (1~{E},4~{S})-4-methoxycyclohexene-1-carbaldehyde oxime

SMILES C1=C(CCC(C1)OC)C=NO

Canonical_SMILES O/N=C/C1=CC[C@H](CC1)OC

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

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

AuxInfo 1/0/N:8,1,5,4,6,3,2,7,9,10,11/rA:24cCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;;w3;s9;s7s8;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.2886,3.54,0;.866,-1.5,0;.866,-2.5,0;-.6443,2.7752,0;-1.3001,.2469,0;-.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;1.299,-2.75,0;

Duplicates CHEMBL108277_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108277_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108277_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108277_s0_t0.sdf

Formula	C₈H₁₃NO₂
MW	155.2
InChIKey	UOKKXTZSNWGYGN-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	3
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	1.51
logP	1.5717
PSA	41.82
MR	43.4815
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.4077
PM7_Total_Energy_ev	-1933.191
PM7_Electronic_Energy_ev	-10128.33387
PM7_Dipole_Debye	2.82089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	0.055
PM7_COSMO_Area_square_ang	196.86
PM7_COSMO_Volue_cubic_ang	198.37
PM7_Electron_Affinity_ev	-0.055
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	9.329
PM7_Global_Hardness_ev	4.6645
PM7_Global_Softness_ev	0.21438525029477973
PM7_Chemical_Potential_ev	-4.6095
PM7_Electronigativity_ev	4.6095
PM7_Back_Donation_Energy_ev	-1.166125
PM7_Electrophilicity_ev	2.2775742576910707
OPENEYE_Name	(1~{E},4~{S})-4-methoxycyclohexene-1-carbaldehyde oxime
SMILES	C1=C(CCC(C1)OC)C=NO
Canonical_SMILES	O/N=C/C1=CC[C@H](CC1)OC
InChI	1/C8H13NO2/c1-11-8-4-2-7(3-5-8)6-9-10/h2,6,8,10H,3-5H2,1H3
InChI_3D	1S/C8H13NO2/c1-11-8-4-2-7(3-5-8)6-9-10/h2,6,8,10H,3-5H2,1H3/b9-6+/t8-/m1/s1
AuxInfo	1/0/N:8,1,5,4,6,3,2,7,9,10,11/rA:24cCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;;w3;s9;s7s8;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.2886,3.54,0;.866,-1.5,0;.866,-2.5,0;-.6443,2.7752,0;-1.3001,.2469,0;-.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;1.299,-2.75,0;
Duplicates	CHEMBL108277_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108277_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108277_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108277_s0_t0.sdf