CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107173_t1 (7632)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey BCWGICJBSGWDAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

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 0.52

logP 2.3934

PSA 38.66

MR 48.138

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.36665

PM7_Total_Energy_ev -2054.71559

PM7_Electronic_Energy_ev -10981.62643

PM7_Dipole_Debye 4.8803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -1.027

PM7_COSMO_Area_square_ang 212.84

PM7_COSMO_Volue_cubic_ang 214.01

PM7_Electron_Affinity_ev 1.027

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 3.1887648868110237

OPENEYE_Name (5~{Z})-1-(methoxymethyl)-5-(nitrosomethylene)cyclohexene

SMILES C1C(=CN=O)CC(=CC1)COC

Canonical_SMILES COCC1=CCC/C(=C/N=O)/C1

InChI 1/C9H13NO2/c1-12-7-9-4-2-3-8(5-9)6-10-11/h4,6H,2-3,5,7H2,1H3

InChI_3D 1S/C9H13NO2/c1-12-7-9-4-2-3-8(5-9)6-10-11/h4,6H,2-3,5,7H2,1H3/b8-6-

AuxInfo 1/0/N:8,6,1,2,7,5,9,3,4,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;s1;d2;w3;s1s2;s3s4;;s4;s5;d10;s8s9;s1;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;/rC:0,1.0052,0;-.8675,-.4975,0;-.8675,1.5129,0;-1.735,0,0;-.8675,2.5129,0;;-1.735,1.0052,0;-4.3309,-1.5038,0;-2.6003,-.5013,0;-1.7335,3.0129,0;-1.7335,4.0129,0;-3.4656,-1.0025,0;.1729,1.4744,0;.4922,.9174,0;-.8675,-.9975,0;-.4345,2.7629,0;.4925,.0863,0;.1701,-.4702,0;-2.2272,.9174,0;-1.9079,1.4744,0;-4.5815,-1.0711,0;-4.0803,-1.9364,0;-4.7635,-1.7544,0;-2.3497,-.9339,0;-2.8509,-.0686,0;

Duplicates CHEMBL107173_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107173_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107173_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107173_t1.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	BCWGICJBSGWDAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
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	0.52
logP	2.3934
PSA	38.66
MR	48.138
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.36665
PM7_Total_Energy_ev	-2054.71559
PM7_Electronic_Energy_ev	-10981.62643
PM7_Dipole_Debye	4.8803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-1.027
PM7_COSMO_Area_square_ang	212.84
PM7_COSMO_Volue_cubic_ang	214.01
PM7_Electron_Affinity_ev	1.027
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	3.1887648868110237
OPENEYE_Name	(5~{Z})-1-(methoxymethyl)-5-(nitrosomethylene)cyclohexene
SMILES	C1C(=CN=O)CC(=CC1)COC
Canonical_SMILES	COCC1=CCC/C(=C/N=O)/C1
InChI	1/C9H13NO2/c1-12-7-9-4-2-3-8(5-9)6-10-11/h4,6H,2-3,5,7H2,1H3
InChI_3D	1S/C9H13NO2/c1-12-7-9-4-2-3-8(5-9)6-10-11/h4,6H,2-3,5,7H2,1H3/b8-6-
AuxInfo	1/0/N:8,6,1,2,7,5,9,3,4,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;s1;d2;w3;s1s2;s3s4;;s4;s5;d10;s8s9;s1;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;/rC:0,1.0052,0;-.8675,-.4975,0;-.8675,1.5129,0;-1.735,0,0;-.8675,2.5129,0;;-1.735,1.0052,0;-4.3309,-1.5038,0;-2.6003,-.5013,0;-1.7335,3.0129,0;-1.7335,4.0129,0;-3.4656,-1.0025,0;.1729,1.4744,0;.4922,.9174,0;-.8675,-.9975,0;-.4345,2.7629,0;.4925,.0863,0;.1701,-.4702,0;-2.2272,.9174,0;-1.9079,1.4744,0;-4.5815,-1.0711,0;-4.0803,-1.9364,0;-4.7635,-1.7544,0;-2.3497,-.9339,0;-2.8509,-.0686,0;
Duplicates	CHEMBL107173_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107173_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107173_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107173_t1.sdf