CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108277_s0_t1 (8841)

Formula C₈H₁₃NO₂

MW 155.2

InChIKey DAKZDISTTXKDME-SREVYHEPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.2257

PSA 38.66

MR 43.805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.02372

PM7_Total_Energy_ev -1932.4799

PM7_Electronic_Energy_ev -10246.18885

PM7_Dipole_Debye 5.91891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 193.05

PM7_COSMO_Volue_cubic_ang 198.74

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 3.1270816125860375

OPENEYE_Name 1-methoxy-4-(nitrosomethylene)cyclohexane

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

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

InChI 1/C8H13NO2/c1-11-8-4-2-7(3-5-8)6-9-10/h6,8H,2-5H2,1H3/b7-6-

InChI_3D 1S/C8H13NO2/c1-11-8-4-2-7(3-5-8)6-9-10/h6,8H,2-5H2,1H3/b7-6-/t8-/m1/s1

AuxInfo 1/0/N:8,1,5,4,6,3,2,7,9,10,11/E:(2,3)(4,5)/rA:24nCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;d2;s1;s2;s5;s4s6;;s3;d9;s7s8;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;-1.2886,3.54,0;.866,-1.5,0;.866,-2.5,0;-.6443,2.7752,0;-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;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;

Duplicates CHEMBL108277_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108277_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108277_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108277_s0_t1.sdf

Formula	C₈H₁₃NO₂
MW	155.2
InChIKey	DAKZDISTTXKDME-SREVYHEPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.2257
PSA	38.66
MR	43.805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.02372
PM7_Total_Energy_ev	-1932.4799
PM7_Electronic_Energy_ev	-10246.18885
PM7_Dipole_Debye	5.91891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	193.05
PM7_COSMO_Volue_cubic_ang	198.74
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	3.1270816125860375
OPENEYE_Name	1-methoxy-4-(nitrosomethylene)cyclohexane
SMILES	C1C(=CN=O)CCC(C1)OC
Canonical_SMILES	CO[C@@H]1CC/C(=C/N=O)/CC1
InChI	1/C8H13NO2/c1-11-8-4-2-7(3-5-8)6-9-10/h6,8H,2-5H2,1H3/b7-6-
InChI_3D	1S/C8H13NO2/c1-11-8-4-2-7(3-5-8)6-9-10/h6,8H,2-5H2,1H3/b7-6-/t8-/m1/s1
AuxInfo	1/0/N:8,1,5,4,6,3,2,7,9,10,11/E:(2,3)(4,5)/rA:24nCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;d2;s1;s2;s5;s4s6;;s3;d9;s7s8;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;-1.2886,3.54,0;.866,-1.5,0;.866,-2.5,0;-.6443,2.7752,0;-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;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;
Duplicates	CHEMBL108277_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108277_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108277_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108277_s0_t1.sdf