CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02756 (3026)

Formula C₁₁H₁₁NO

MW 173.21

InChIKey XRJLAOUDSILTFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

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 0.87

logP 1.5869

PSA 20.31

MR 54.295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.01847

PM7_Total_Energy_ev -1981.43874

PM7_Electronic_Energy_ev -11663.47774

PM7_Dipole_Debye 3.10367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.077

PM7_COSMO_Area_square_ang 196.87

PM7_COSMO_Volue_cubic_ang 205.41

PM7_Electron_Affinity_ev 0.077

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -4.339

PM7_Electronigativity_ev 4.339

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 2.2086955654622242

OPENEYE_Name 1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-one

SMILES c1cc2c3c(c1)CCN3C(=O)CC2

Canonical_SMILES O=C1CCc2c3N1CCc3ccc2

InChI 1/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2

InChI_3D 1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2

AuxInfo 1/0/N:1,2,3,8,10,9,11,4,5,7,6,12,13/rA:24nCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;s7s8;s9;s6s7s11;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;3.4848,1.0014,0;2.6039,-.5053,0;.8761,2.5245,0;3.4805,-.0074,0;2.6262,2.5061,0;2.6132,1.498,0;4.3505,1.502,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.923,-.8903,0;2.2805,-.8867,0;.3761,2.528,0;.8805,3.0245,0;3.9733,.0769,0;3.6486,-.4783,0;2.6319,3.0061,0;3.1262,2.5,0;

Duplicates DB02756

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02756.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02756.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02756.sdf

Formula	C₁₁H₁₁NO
MW	173.21
InChIKey	XRJLAOUDSILTFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
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	0.87
logP	1.5869
PSA	20.31
MR	54.295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.01847
PM7_Total_Energy_ev	-1981.43874
PM7_Electronic_Energy_ev	-11663.47774
PM7_Dipole_Debye	3.10367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.077
PM7_COSMO_Area_square_ang	196.87
PM7_COSMO_Volue_cubic_ang	205.41
PM7_Electron_Affinity_ev	0.077
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-4.339
PM7_Electronigativity_ev	4.339
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	2.2086955654622242
OPENEYE_Name	1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-one
SMILES	c1cc2c3c(c1)CCN3C(=O)CC2
Canonical_SMILES	O=C1CCc2c3N1CCc3ccc2
InChI	1/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2
InChI_3D	1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2
AuxInfo	1/0/N:1,2,3,8,10,9,11,4,5,7,6,12,13/rA:24nCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;s7s8;s9;s6s7s11;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;3.4848,1.0014,0;2.6039,-.5053,0;.8761,2.5245,0;3.4805,-.0074,0;2.6262,2.5061,0;2.6132,1.498,0;4.3505,1.502,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.923,-.8903,0;2.2805,-.8867,0;.3761,2.528,0;.8805,3.0245,0;3.9733,.0769,0;3.6486,-.4783,0;2.6319,3.0061,0;3.1262,2.5,0;
Duplicates	DB02756
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02756.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02756.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02756.sdf