CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104888_s0_t0 (5078)

Formula C₁₀H₁₆N₂O₂

MW 196.25

InChIKey ZHFKNCMSPIGQBN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 2.1952

PSA 54.18

MR 56.7805

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.50082

PM7_Total_Energy_ev -2404.55067

PM7_Electronic_Energy_ev -14117.92056

PM7_Dipole_Debye 0.95958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 244.37

PM7_COSMO_Volue_cubic_ang 252.39

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 9.334

PM7_Global_Hardness_ev 4.667

PM7_Global_Softness_ev 0.2142704092564817

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.16675

PM7_Electrophilicity_ev 2.422329655024641

OPENEYE_Name (1~{E},4~{R})-4-[(~{Z})-~{N}-methoxy-~{C}-methyl-carbonimidoyl]cyclohexene-1-carbaldehyde oxime

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

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

InChI 1/C10H16N2O2/c1-8(12-14-2)10-5-3-9(4-6-10)7-11-13/h3,7,10,13H,4-6H2,1-2H3

InChI_3D 1S/C10H16N2O2/c1-8(12-14-2)10-5-3-9(4-6-10)7-11-13/h3,7,10,13H,4-6H2,1-2H3/b11-7+,12-8-/t10-/m0/s1

AuxInfo 1/0/N:9,10,1,6,5,7,3,4,2,8,11,12,13,14/rA:30cCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;s6;s4s5s7;s4;;w3;w4;s11;s10s12;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;;0,-1,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-2.4161,4.8783,0;.866,-1.5,0;-2.112,3.1732,0;.866,-2.5,0;-2.7563,3.938,0;-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;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;-2.8863,5.0484,0;-1.9459,4.7082,0;-2.246,5.3485,0;1.299,-2.75,0;

Duplicates CHEMBL104888_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104888_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104888_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104888_s0_t0.sdf

Formula	C₁₀H₁₆N₂O₂
MW	196.25
InChIKey	ZHFKNCMSPIGQBN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	2.1952
PSA	54.18
MR	56.7805
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.50082
PM7_Total_Energy_ev	-2404.55067
PM7_Electronic_Energy_ev	-14117.92056
PM7_Dipole_Debye	0.95958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	244.37
PM7_COSMO_Volue_cubic_ang	252.39
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	9.334
PM7_Global_Hardness_ev	4.667
PM7_Global_Softness_ev	0.2142704092564817
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.16675
PM7_Electrophilicity_ev	2.422329655024641
OPENEYE_Name	(1~{E},4~{R})-4-[(~{Z})-~{N}-methoxy-~{C}-methyl-carbonimidoyl]cyclohexene-1-carbaldehyde oxime
SMILES	C1=C(CCC(C1)C(=NOC)C)C=NO
Canonical_SMILES	O/N=C/C1=CC[C@@H](CC1)/C(=NOC)/C
InChI	1/C10H16N2O2/c1-8(12-14-2)10-5-3-9(4-6-10)7-11-13/h3,7,10,13H,4-6H2,1-2H3
InChI_3D	1S/C10H16N2O2/c1-8(12-14-2)10-5-3-9(4-6-10)7-11-13/h3,7,10,13H,4-6H2,1-2H3/b11-7+,12-8-/t10-/m0/s1
AuxInfo	1/0/N:9,10,1,6,5,7,3,4,2,8,11,12,13,14/rA:30cCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;s6;s4s5s7;s4;;w3;w4;s11;s10s12;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;;0,-1,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-2.4161,4.8783,0;.866,-1.5,0;-2.112,3.1732,0;.866,-2.5,0;-2.7563,3.938,0;-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;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;-2.8863,5.0484,0;-1.9459,4.7082,0;-2.246,5.3485,0;1.299,-2.75,0;
Duplicates	CHEMBL104888_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104888_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104888_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104888_s0_t0.sdf