CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108228_s0_t1 (8792)

Formula C₈H₁₃NO

MW 139.2

InChIKey UQIJJJJSFWJBGL-VURMDHGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.8468

PSA 29.43

MR 42.72

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.03092

PM7_Total_Energy_ev -1637.72438

PM7_Electronic_Energy_ev -8572.80291

PM7_Dipole_Debye 5.13207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 184.49

PM7_COSMO_Volue_cubic_ang 188.07

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 3.167973554735547

OPENEYE_Name 1-methyl-4-(nitrosomethylene)cyclohexane

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

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

InChI 1/C8H13NO/c1-7-2-4-8(5-3-7)6-9-10/h6-7H,2-5H2,1H3/b8-6-

InChI_3D 1S/C8H13NO/c1-7-2-4-8(5-3-7)6-9-10/h6-7H,2-5H2,1H3/b8-6-/t7-/m1/s1

AuxInfo 1/0/N:8,4,6,1,5,3,7,2,9,10/E:(2,3)(4,5)/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:s1;d2;s1;s2;s5;s4s6;s7;s3;d9;s1;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.866,-1.5,0;.866,-2.5,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;

Duplicates CHEMBL108228_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108228_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108228_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108228_s0_t1.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	UQIJJJJSFWJBGL-VURMDHGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.8468
PSA	29.43
MR	42.72
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.03092
PM7_Total_Energy_ev	-1637.72438
PM7_Electronic_Energy_ev	-8572.80291
PM7_Dipole_Debye	5.13207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	184.49
PM7_COSMO_Volue_cubic_ang	188.07
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	3.167973554735547
OPENEYE_Name	1-methyl-4-(nitrosomethylene)cyclohexane
SMILES	C1C(=CN=O)CCC(C1)C
Canonical_SMILES	C[C@@H]1CC/C(=C/N=O)/CC1
InChI	1/C8H13NO/c1-7-2-4-8(5-3-7)6-9-10/h6-7H,2-5H2,1H3/b8-6-
InChI_3D	1S/C8H13NO/c1-7-2-4-8(5-3-7)6-9-10/h6-7H,2-5H2,1H3/b8-6-/t7-/m1/s1
AuxInfo	1/0/N:8,4,6,1,5,3,7,2,9,10/E:(2,3)(4,5)/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:s1;d2;s1;s2;s5;s4s6;s7;s3;d9;s1;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.866,-1.5,0;.866,-2.5,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;
Duplicates	CHEMBL108228_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108228_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108228_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108228_s0_t1.sdf