CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104888_s0_t1 (5079)

Formula C₁₀H₁₆N₂O₂

MW 196.25

InChIKey SGZGUSWARDWLRO-LIEVUWFWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 2.8492

PSA 51.02

MR 57.104

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.8783

PM7_Total_Energy_ev -2403.79368

PM7_Electronic_Energy_ev -14281.78974

PM7_Dipole_Debye 4.14021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 240.75

PM7_COSMO_Volue_cubic_ang 252.54

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 3.260442748091603

OPENEYE_Name (~{Z})-~{N}-methoxy-1-[4-(nitrosomethylene)cyclohexyl]ethanimine

SMILES C1C(=CN=O)CCC(C1)C(=NOC)C

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

InChI 1/C10H16N2O2/c1-8(12-14-2)10-5-3-9(4-6-10)7-11-13/h7,10H,3-6H2,1-2H3/b9-7-,12-8?

InChI_3D 1S/C10H16N2O2/c1-8(12-14-2)10-5-3-9(4-6-10)7-11-13/h7,10H,3-6H2,1-2H3/b9-7-,12-8-/t10-/m0/s1

AuxInfo 1/0/N:9,10,1,6,5,7,3,4,2,8,11,12,13,14/E:(3,4)(5,6)/rA:30nCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:s1;d2;;s1;s2;s6;s4s5s7;s4;;s3;w4;d11;s10s12;s1;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/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;-1.0376,.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;-.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;

Duplicates CHEMBL104888_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104888_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104888_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104888_s0_t1.sdf

Formula	C₁₀H₁₆N₂O₂
MW	196.25
InChIKey	SGZGUSWARDWLRO-LIEVUWFWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	2.8492
PSA	51.02
MR	57.104
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.8783
PM7_Total_Energy_ev	-2403.79368
PM7_Electronic_Energy_ev	-14281.78974
PM7_Dipole_Debye	4.14021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	240.75
PM7_COSMO_Volue_cubic_ang	252.54
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	3.260442748091603
OPENEYE_Name	(~{Z})-~{N}-methoxy-1-[4-(nitrosomethylene)cyclohexyl]ethanimine
SMILES	C1C(=CN=O)CCC(C1)C(=NOC)C
Canonical_SMILES	CO/N=C([C@@H]1CC/C(=CN=O)/CC1)/C
InChI	1/C10H16N2O2/c1-8(12-14-2)10-5-3-9(4-6-10)7-11-13/h7,10H,3-6H2,1-2H3/b9-7-,12-8?
InChI_3D	1S/C10H16N2O2/c1-8(12-14-2)10-5-3-9(4-6-10)7-11-13/h7,10H,3-6H2,1-2H3/b9-7-,12-8-/t10-/m0/s1
AuxInfo	1/0/N:9,10,1,6,5,7,3,4,2,8,11,12,13,14/E:(3,4)(5,6)/rA:30nCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:s1;d2;;s1;s2;s6;s4s5s7;s4;;s3;w4;d11;s10s12;s1;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/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;-1.0376,.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;-.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;
Duplicates	CHEMBL104888_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104888_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104888_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104888_s0_t1.sdf