CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107727_s0_t1 (8266)

Formula C₁₁H₁₉NO₃

MW 213.28

InChIKey KAHIRFUHYYSROA-NTMALXAHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 2.4899

PSA 47.89

MR 59.311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.37195

PM7_Total_Energy_ev -2676.95863

PM7_Electronic_Energy_ev -16047.47421

PM7_Dipole_Debye 5.65993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 269.13

PM7_COSMO_Volue_cubic_ang 278.13

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.1439942217851

OPENEYE_Name 1-(2-methoxyethoxymethyl)-4-(nitrosomethylene)cyclohexane

SMILES C1C(=CN=O)CCC(C1)COCCOC

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

InChI 1/C11H19NO3/c1-14-6-7-15-9-11-4-2-10(3-5-11)8-12-13/h8,11H,2-7,9H2,1H3/b10-8-

InChI_3D 1S/C11H19NO3/c1-14-6-7-15-9-11-4-2-10(3-5-11)8-12-13/h8,11H,2-7,9H2,1H3/b10-8-/t11-/m1/s1

AuxInfo 1/0/N:8,1,5,4,6,10,11,3,9,2,7,12,13,14,15/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:s1;d2;s1;s2;s5;s4s6;;s7;;s10;s3;d12;s8s10;s9s11;s1;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/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;-1.0376,.0273,0;-1.36,.5838,0;-.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;

Duplicates CHEMBL107727_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107727_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107727_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107727_s0_t1.sdf

Formula	C₁₁H₁₉NO₃
MW	213.28
InChIKey	KAHIRFUHYYSROA-NTMALXAHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	2.4899
PSA	47.89
MR	59.311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.37195
PM7_Total_Energy_ev	-2676.95863
PM7_Electronic_Energy_ev	-16047.47421
PM7_Dipole_Debye	5.65993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	269.13
PM7_COSMO_Volue_cubic_ang	278.13
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.1439942217851
OPENEYE_Name	1-(2-methoxyethoxymethyl)-4-(nitrosomethylene)cyclohexane
SMILES	C1C(=CN=O)CCC(C1)COCCOC
Canonical_SMILES	COCCOC[C@@H]1CC/C(=C/N=O)/CC1
InChI	1/C11H19NO3/c1-14-6-7-15-9-11-4-2-10(3-5-11)8-12-13/h8,11H,2-7,9H2,1H3/b10-8-
InChI_3D	1S/C11H19NO3/c1-14-6-7-15-9-11-4-2-10(3-5-11)8-12-13/h8,11H,2-7,9H2,1H3/b10-8-/t11-/m1/s1
AuxInfo	1/0/N:8,1,5,4,6,10,11,3,9,2,7,12,13,14,15/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:s1;d2;s1;s2;s5;s4s6;;s7;;s10;s3;d12;s8s10;s9s11;s1;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/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;-1.0376,.0273,0;-1.36,.5838,0;-.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;
Duplicates	CHEMBL107727_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107727_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107727_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107727_s0_t1.sdf