CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105545_s0_t1 (5749)

Formula C₉H₁₃NO

MW 151.21

InChIKey OCDFWBFCSBOTIX-UHFFFAOYNA-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 1

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 1.84

logP 3.0129

PSA 29.43

MR 47.053

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.92568

PM7_Total_Energy_ev -1759.71475

PM7_Electronic_Energy_ev -9567.45605

PM7_Dipole_Debye 5.01251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 196.85

PM7_COSMO_Volue_cubic_ang 204.92

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 3.19010097870245

OPENEYE_Name (1~{E},3~{S})-1-(nitrosomethylene)-3-vinyl-cyclohexane

SMILES C1C(=CN=O)CCCC1C=C

Canonical_SMILES O=N/C=C/1CCC[C@@H](C1)C=C

InChI 1/C9H13NO/c1-2-8-4-3-5-9(6-8)7-10-11/h2,7-8H,1,3-6H2

InChI_3D 1S/C9H13NO/c1-2-8-4-3-5-9(6-8)7-10-11/h2,7-8H,1,3-6H2/b9-7+/t8-/m0/s1

AuxInfo 1/0/N:3,5,7,8,6,1,4,9,2,10,11/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:s1;;w2;d3;s2;s6;s7;s1s5s8;s4;d10;s1;s1;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;/rC:-1.735,0,0;-.8675,-.4975,0;-4.1021,1.4627,0;-.8675,-1.4975,0;-3.4578,.6979,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.0015,-1.9975,0;-.0015,-2.9975,0;-1.9051,-.4702,0;-2.2275,.0863,0;-4.5943,1.3749,0;-3.932,1.9329,0;-1.3005,-1.7475,0;-3.6279,.2277,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-1.9079,1.4744,0;

Duplicates CHEMBL105545_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105545_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105545_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105545_s0_t1.sdf

Formula	C₉H₁₃NO
MW	151.21
InChIKey	OCDFWBFCSBOTIX-UHFFFAOYNA-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	1
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	1.84
logP	3.0129
PSA	29.43
MR	47.053
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.92568
PM7_Total_Energy_ev	-1759.71475
PM7_Electronic_Energy_ev	-9567.45605
PM7_Dipole_Debye	5.01251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	196.85
PM7_COSMO_Volue_cubic_ang	204.92
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	3.19010097870245
OPENEYE_Name	(1~{E},3~{S})-1-(nitrosomethylene)-3-vinyl-cyclohexane
SMILES	C1C(=CN=O)CCCC1C=C
Canonical_SMILES	O=N/C=C/1CCC[C@@H](C1)C=C
InChI	1/C9H13NO/c1-2-8-4-3-5-9(6-8)7-10-11/h2,7-8H,1,3-6H2
InChI_3D	1S/C9H13NO/c1-2-8-4-3-5-9(6-8)7-10-11/h2,7-8H,1,3-6H2/b9-7+/t8-/m0/s1
AuxInfo	1/0/N:3,5,7,8,6,1,4,9,2,10,11/rA:24cCCCCCCCCCNOHHHHHHHHHHHHH/rB:s1;;w2;d3;s2;s6;s7;s1s5s8;s4;d10;s1;s1;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;/rC:-1.735,0,0;-.8675,-.4975,0;-4.1021,1.4627,0;-.8675,-1.4975,0;-3.4578,.6979,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.0015,-1.9975,0;-.0015,-2.9975,0;-1.9051,-.4702,0;-2.2275,.0863,0;-4.5943,1.3749,0;-3.932,1.9329,0;-1.3005,-1.7475,0;-3.6279,.2277,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-1.9079,1.4744,0;
Duplicates	CHEMBL105545_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105545_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105545_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105545_s0_t1.sdf