CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8607_p7 (3862)

Formula C₉H₁₆NO

MW 154.23

InChIKey RHWSKVCZXBAWLZ-VUWZXRAONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.3543

PSA 21.51

MR 49.1227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.55287

PM7_Total_Energy_ev -1796.75127

PM7_Electronic_Energy_ev -11130.76226

PM7_Dipole_Debye 7.86056

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.911

PM7_LUMO_Energy_ev -4.105

PM7_COSMO_Area_square_ang 184.26

PM7_COSMO_Volue_cubic_ang 202.35

PM7_Electron_Affinity_ev 4.105

PM7_Ionization_Energy_ev 13.911

PM7_Energy_Gap_ev 9.806

PM7_Global_Hardness_ev 4.903

PM7_Global_Softness_ev 0.20395676116663267

PM7_Chemical_Potential_ev -9.008

PM7_Electronigativity_ev 9.008

PM7_Back_Donation_Energy_ev -1.22575

PM7_Electrophilicity_ev 8.274940240668979

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

SMILES C1(=O)CC2CCCC(C1)[NH+]2C

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

InChI 1/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/p+1/fC9H16NO/h10H/q+1

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

AuxInfo 1/1/N:9,4,5,6,2,3,7,8,1,10,11/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:27cCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2s5;s3s6;;s7s8s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;/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;.4476,1.0105,0;-.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;.7425,.6067,0;.8514,1.3053,0;.1528,1.4143,0;-.5513,-.3013,0;

Duplicates ChEBI8607_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8607_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8607_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8607_p7.sdf

Formula	C₉H₁₆NO
MW	154.23
InChIKey	RHWSKVCZXBAWLZ-VUWZXRAONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.3543
PSA	21.51
MR	49.1227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.55287
PM7_Total_Energy_ev	-1796.75127
PM7_Electronic_Energy_ev	-11130.76226
PM7_Dipole_Debye	7.86056
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.911
PM7_LUMO_Energy_ev	-4.105
PM7_COSMO_Area_square_ang	184.26
PM7_COSMO_Volue_cubic_ang	202.35
PM7_Electron_Affinity_ev	4.105
PM7_Ionization_Energy_ev	13.911
PM7_Energy_Gap_ev	9.806
PM7_Global_Hardness_ev	4.903
PM7_Global_Softness_ev	0.20395676116663267
PM7_Chemical_Potential_ev	-9.008
PM7_Electronigativity_ev	9.008
PM7_Back_Donation_Energy_ev	-1.22575
PM7_Electrophilicity_ev	8.274940240668979
OPENEYE_Name	(1~{R},5~{S})-9-methyl-9-azoniabicyclo[3.3.1]nonan-3-one
SMILES	C1(=O)CC2CCCC(C1)[NH+]2C
Canonical_SMILES	O=C1C[C@@H]2CCC[C@H](C1)[N@@H+]2C
InChI	1/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/p+1/fC9H16NO/h10H/q+1
InChI_3D	1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/p+1/t7-,8+
AuxInfo	1/1/N:9,4,5,6,2,3,7,8,1,10,11/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:27cCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2s5;s3s6;;s7s8s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;/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;.4476,1.0105,0;-.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;.7425,.6067,0;.8514,1.3053,0;.1528,1.4143,0;-.5513,-.3013,0;
Duplicates	ChEBI8607_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8607_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8607_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8607_p7.sdf