CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8607_p0 (3861)

Formula C₉H₁₅NO

MW 153.22

InChIKey RHWSKVCZXBAWLZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.1401

PSA 20.31

MR 48.16

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.62119

PM7_Total_Energy_ev -1789.8997

PM7_Electronic_Energy_ev -10826.28471

PM7_Dipole_Debye 2.56836

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev 0.854

PM7_COSMO_Area_square_ang 182.52

PM7_COSMO_Volue_cubic_ang 198.69

PM7_Electron_Affinity_ev -0.854

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 9.851

PM7_Global_Hardness_ev 4.9255

PM7_Global_Softness_ev 0.20302507359658917

PM7_Chemical_Potential_ev -4.0715

PM7_Electronigativity_ev 4.0715

PM7_Back_Donation_Energy_ev -1.231375

PM7_Electrophilicity_ev 1.682784717287585

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

SMILES C1(=O)CC2CCCC(C1)N2C

Canonical_SMILES O=C1C[C@@H]2CCC[C@H](C1)N2C

InChI 1/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3

InChI_3D 1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+

AuxInfo 1/0/N:9,4,5,6,2,3,7,8,1,10,11/E:(3,4)(5,6)(7,8)/rA:26cCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2s5;s3s6;;s7s8s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;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;.784,.0107,0;-.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;.7748,.5107,0;.7932,-.4892,0;1.2839,.0199,0;

Duplicates ChEBI8607_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8607_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8607_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8607_p0.sdf

Formula	C₉H₁₅NO
MW	153.22
InChIKey	RHWSKVCZXBAWLZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.1401
PSA	20.31
MR	48.16
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.62119
PM7_Total_Energy_ev	-1789.8997
PM7_Electronic_Energy_ev	-10826.28471
PM7_Dipole_Debye	2.56836
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	0.854
PM7_COSMO_Area_square_ang	182.52
PM7_COSMO_Volue_cubic_ang	198.69
PM7_Electron_Affinity_ev	-0.854
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	9.851
PM7_Global_Hardness_ev	4.9255
PM7_Global_Softness_ev	0.20302507359658917
PM7_Chemical_Potential_ev	-4.0715
PM7_Electronigativity_ev	4.0715
PM7_Back_Donation_Energy_ev	-1.231375
PM7_Electrophilicity_ev	1.682784717287585
OPENEYE_Name	(1~{R},5~{S})-9-methyl-9-azabicyclo[3.3.1]nonan-3-one
SMILES	C1(=O)CC2CCCC(C1)N2C
Canonical_SMILES	O=C1C[C@@H]2CCC[C@H](C1)N2C
InChI	1/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3
InChI_3D	1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+
AuxInfo	1/0/N:9,4,5,6,2,3,7,8,1,10,11/E:(3,4)(5,6)(7,8)/rA:26cCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2s5;s3s6;;s7s8s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;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;.784,.0107,0;-.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;.7748,.5107,0;.7932,-.4892,0;1.2839,.0199,0;
Duplicates	ChEBI8607_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8607_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8607_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8607_p0.sdf