CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107727_s0_t0 (8265)

Formula C₁₁H₁₉NO₃

MW 213.28

InChIKey WYPXPLYMZLIGQZ-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 7

Unbranched_Chain 6

Chiral_Centers 1

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 1.69

logP 1.8359

PSA 51.05

MR 58.9875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.72362

PM7_Total_Energy_ev -2677.71348

PM7_Electronic_Energy_ev -15888.75924

PM7_Dipole_Debye 3.15052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 271.41

PM7_COSMO_Volue_cubic_ang 277.28

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 9.32

PM7_Global_Hardness_ev 4.66

PM7_Global_Softness_ev 0.2145922746781116

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -1.165

PM7_Electrophilicity_ev 2.289180364806867

OPENEYE_Name (1~{E},4~{S})-4-(2-methoxyethoxymethyl)cyclohexene-1-carbaldehyde oxime

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

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

InChI 1/C11H19NO3/c1-14-6-7-15-9-11-4-2-10(3-5-11)8-12-13/h2,8,11,13H,3-7,9H2,1H3

InChI_3D 1S/C11H19NO3/c1-14-6-7-15-9-11-4-2-10(3-5-11)8-12-13/h2,8,11,13H,3-7,9H2,1H3/b12-8+/t11-/m1/s1

AuxInfo 1/0/N:8,1,5,4,6,10,11,3,9,2,7,12,13,14,15/rA:34cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;;s7;;s10;w3;s12;s8s10;s9s11;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-4.59,4.3545,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;.866,-1.5,0;.866,-2.5,0;-3.8252,4.9988,0;-1.7718,4.1135,0;-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;-4.2678,3.9721,0;-4.9121,4.7369,0;-4.9723,4.0324,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.678,5.9652,0;-3.3825,6.0255,0;-2.0337,5.2005,0;-2.7985,4.5562,0;1.299,-2.75,0;

Duplicates CHEMBL107727_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107727_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107727_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107727_s0_t0.sdf

Formula	C₁₁H₁₉NO₃
MW	213.28
InChIKey	WYPXPLYMZLIGQZ-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	7
Unbranched_Chain	6
Chiral_Centers	1
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	1.69
logP	1.8359
PSA	51.05
MR	58.9875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.72362
PM7_Total_Energy_ev	-2677.71348
PM7_Electronic_Energy_ev	-15888.75924
PM7_Dipole_Debye	3.15052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	271.41
PM7_COSMO_Volue_cubic_ang	277.28
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	9.32
PM7_Global_Hardness_ev	4.66
PM7_Global_Softness_ev	0.2145922746781116
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-1.165
PM7_Electrophilicity_ev	2.289180364806867
OPENEYE_Name	(1~{E},4~{S})-4-(2-methoxyethoxymethyl)cyclohexene-1-carbaldehyde oxime
SMILES	C1=C(CCC(C1)COCCOC)C=NO
Canonical_SMILES	COCCOC[C@H]1CCC(=CC1)/C=N/O
InChI	1/C11H19NO3/c1-14-6-7-15-9-11-4-2-10(3-5-11)8-12-13/h2,8,11,13H,3-7,9H2,1H3
InChI_3D	1S/C11H19NO3/c1-14-6-7-15-9-11-4-2-10(3-5-11)8-12-13/h2,8,11,13H,3-7,9H2,1H3/b12-8+/t11-/m1/s1
AuxInfo	1/0/N:8,1,5,4,6,10,11,3,9,2,7,12,13,14,15/rA:34cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;;s7;;s10;w3;s12;s8s10;s9s11;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-4.59,4.3545,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;.866,-1.5,0;.866,-2.5,0;-3.8252,4.9988,0;-1.7718,4.1135,0;-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;-4.2678,3.9721,0;-4.9121,4.7369,0;-4.9723,4.0324,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.678,5.9652,0;-3.3825,6.0255,0;-2.0337,5.2005,0;-2.7985,4.5562,0;1.299,-2.75,0;
Duplicates	CHEMBL107727_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107727_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107727_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107727_s0_t0.sdf