CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179646_p0 (95606)

Formula C₈H₁₃NO

MW 139.2

InChIKey JIYPUEZSSJAXBO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 1.1888

PSA 29.1

MR 43.2587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.97096

PM7_Total_Energy_ev -1640.10761

PM7_Electronic_Energy_ev -9225.63939

PM7_Dipole_Debye 1.99063

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev 0.749

PM7_COSMO_Area_square_ang 167.62

PM7_COSMO_Volue_cubic_ang 177.58

PM7_Electron_Affinity_ev -0.749

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 10.246

PM7_Global_Hardness_ev 5.123

PM7_Global_Softness_ev 0.19519812609798945

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -1.28075

PM7_Electrophilicity_ev 1.867253171969549

OPENEYE_Name (1~{R},5~{S})-9-azabicyclo[3.3.1]nonan-3-one

SMILES C1(=O)CC2CCCC(C1)N2

Canonical_SMILES O=C1C[C@@H]2CCC[C@H](C1)N2

InChI 1/C8H13NO/c10-8-4-6-2-1-3-7(5-8)9-6/h6-7,9H,1-5H2

InChI_3D 1S/C8H13NO/c10-8-4-6-2-1-3-7(5-8)9-6/h6-7,9H,1-5H2/t6-,7+

AuxInfo 1/0/N:4,5,6,2,3,7,8,1,9,10/E:(2,3)(4,5)(6,7)/rA:23cCCCCCCCCNOHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2s5;s3s6;s7s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;/rC:;-.4065,.9296,0;-.3714,-.9285,0;-2.6548,-.0422,0;-2.2848,.9024,0;-2.2483,-.9718,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-.9657,-.0215,0;.9999,.0159,0;-.3497,1.4264,0;.0879,1.0039,0;.1253,-.9857,0;-.296,-1.4228,0;-3.0455,-.3542,0;-3.0573,.2544,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-1.3609,1.8041,0;-1.287,-1.8395,0;-.4658,-.0123,0;

Duplicates ChEBI179646_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179646_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179646_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179646_p0.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	JIYPUEZSSJAXBO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	1.1888
PSA	29.1
MR	43.2587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.97096
PM7_Total_Energy_ev	-1640.10761
PM7_Electronic_Energy_ev	-9225.63939
PM7_Dipole_Debye	1.99063
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	0.749
PM7_COSMO_Area_square_ang	167.62
PM7_COSMO_Volue_cubic_ang	177.58
PM7_Electron_Affinity_ev	-0.749
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	10.246
PM7_Global_Hardness_ev	5.123
PM7_Global_Softness_ev	0.19519812609798945
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-1.28075
PM7_Electrophilicity_ev	1.867253171969549
OPENEYE_Name	(1~{R},5~{S})-9-azabicyclo[3.3.1]nonan-3-one
SMILES	C1(=O)CC2CCCC(C1)N2
Canonical_SMILES	O=C1C[C@@H]2CCC[C@H](C1)N2
InChI	1/C8H13NO/c10-8-4-6-2-1-3-7(5-8)9-6/h6-7,9H,1-5H2
InChI_3D	1S/C8H13NO/c10-8-4-6-2-1-3-7(5-8)9-6/h6-7,9H,1-5H2/t6-,7+
AuxInfo	1/0/N:4,5,6,2,3,7,8,1,9,10/E:(2,3)(4,5)(6,7)/rA:23cCCCCCCCCNOHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2s5;s3s6;s7s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;/rC:;-.4065,.9296,0;-.3714,-.9285,0;-2.6548,-.0422,0;-2.2848,.9024,0;-2.2483,-.9718,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-.9657,-.0215,0;.9999,.0159,0;-.3497,1.4264,0;.0879,1.0039,0;.1253,-.9857,0;-.296,-1.4228,0;-3.0455,-.3542,0;-3.0573,.2544,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-1.3609,1.8041,0;-1.287,-1.8395,0;-.4658,-.0123,0;
Duplicates	ChEBI179646_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179646_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179646_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179646_p0.sdf