CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104242_s0_t0 (4396)

Formula C₁₁H₁₉NO₃

MW 213.28

InChIKey WUAOVHRIAPULPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 1.8343

PSA 51.05

MR 58.9875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.95992

PM7_Total_Energy_ev -2677.64199

PM7_Electronic_Energy_ev -16592.68422

PM7_Dipole_Debye 4.18859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.266

PM7_LUMO_Energy_ev 0.058

PM7_COSMO_Area_square_ang 261.28

PM7_COSMO_Volue_cubic_ang 279.3

PM7_Electron_Affinity_ev -0.058

PM7_Ionization_Energy_ev 9.266

PM7_Energy_Gap_ev 9.324

PM7_Global_Hardness_ev 4.662

PM7_Global_Softness_ev 0.2145002145002145

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -1.1655

PM7_Electrophilicity_ev 2.2733607893607894

OPENEYE_Name (1~{E},4~{S})-4-[(1~{R})-1,2-dimethoxyethyl]cyclohexene-1-carbaldehyde oxime

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

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

InChI 1/C11H19NO3/c1-14-8-11(15-2)10-5-3-9(4-6-10)7-12-13/h3,7,10-11,13H,4-6,8H2,1-2H3

InChI_3D 1S/C11H19NO3/c1-14-8-11(15-2)10-5-3-9(4-6-10)7-12-13/h3,7,10-11,13H,4-6,8H2,1-2H3/b12-7+/t10-,11+/m1/s1

AuxInfo 1/0/N:8,9,1,5,4,6,3,10,2,7,11,12,13,14,15/rA:34cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;;;;s7s10;w3;s12;s8s10;s9s11;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-3.0604,5.6431,0;-2.6571,2.0602,0;-1.7718,4.1135,0;-1.1275,3.3488,0;.866,-1.5,0;.866,-2.5,0;-2.4161,4.8783,0;-1.8923,2.7045,0;-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;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;-2.3349,1.6778,0;-2.9792,2.4426,0;-3.0395,1.738,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;1.299,-2.75,0;

Duplicates CHEMBL104242_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104242_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104242_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104242_s0_t0.sdf

Formula	C₁₁H₁₉NO₃
MW	213.28
InChIKey	WUAOVHRIAPULPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	1.8343
PSA	51.05
MR	58.9875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.95992
PM7_Total_Energy_ev	-2677.64199
PM7_Electronic_Energy_ev	-16592.68422
PM7_Dipole_Debye	4.18859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.266
PM7_LUMO_Energy_ev	0.058
PM7_COSMO_Area_square_ang	261.28
PM7_COSMO_Volue_cubic_ang	279.3
PM7_Electron_Affinity_ev	-0.058
PM7_Ionization_Energy_ev	9.266
PM7_Energy_Gap_ev	9.324
PM7_Global_Hardness_ev	4.662
PM7_Global_Softness_ev	0.2145002145002145
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-1.1655
PM7_Electrophilicity_ev	2.2733607893607894
OPENEYE_Name	(1~{E},4~{S})-4-[(1~{R})-1,2-dimethoxyethyl]cyclohexene-1-carbaldehyde oxime
SMILES	C1=C(CCC(C1)C(COC)OC)C=NO
Canonical_SMILES	COC[C@@H]([C@H]1CCC(=CC1)/C=N/O)OC
InChI	1/C11H19NO3/c1-14-8-11(15-2)10-5-3-9(4-6-10)7-12-13/h3,7,10-11,13H,4-6,8H2,1-2H3
InChI_3D	1S/C11H19NO3/c1-14-8-11(15-2)10-5-3-9(4-6-10)7-12-13/h3,7,10-11,13H,4-6,8H2,1-2H3/b12-7+/t10-,11+/m1/s1
AuxInfo	1/0/N:8,9,1,5,4,6,3,10,2,7,11,12,13,14,15/rA:34cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;;;;s7s10;w3;s12;s8s10;s9s11;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-3.0604,5.6431,0;-2.6571,2.0602,0;-1.7718,4.1135,0;-1.1275,3.3488,0;.866,-1.5,0;.866,-2.5,0;-2.4161,4.8783,0;-1.8923,2.7045,0;-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;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;-2.3349,1.6778,0;-2.9792,2.4426,0;-3.0395,1.738,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;1.299,-2.75,0;
Duplicates	CHEMBL104242_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104242_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104242_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104242_s0_t0.sdf