CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6409_p7 (2805)

Formula C₈H₁₆NO₂

MW 158.22

InChIKey SQECYPINZNWUTE-AIJWIZPUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.58

logP -0.2716

PSA 44.9

MR 46.4393

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.50176

PM7_Total_Energy_ev -1969.33625

PM7_Electronic_Energy_ev -11653.7072

PM7_Dipole_Debye 1.77876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.674

PM7_LUMO_Energy_ev -3.692

PM7_COSMO_Area_square_ang 189.2

PM7_COSMO_Volue_cubic_ang 202.56

PM7_Electron_Affinity_ev 3.692

PM7_Ionization_Energy_ev 14.674

PM7_Energy_Gap_ev 10.982

PM7_Global_Hardness_ev 5.491

PM7_Global_Softness_ev 0.1821161901293025

PM7_Chemical_Potential_ev -9.183

PM7_Electronigativity_ev 9.183

PM7_Back_Donation_Energy_ev -1.37275

PM7_Electrophilicity_ev 7.678700509925332

OPENEYE_Name (1~{S},2~{S},4~{S},8~{a}~{S})-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-1,2-diol

SMILES C1CC[NH+]2CC(C(C2C1)O)O

Canonical_SMILES O[C@H]1C[N@H+]2[C@H]([C@@H]1O)CCCC2

InChI 1/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/p+1/fC8H16NO2/h9H/q+1

InChI_3D 1S/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/p+1/t6-,7-,8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:27cCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s5;s6s7;s4s5s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s11;s9;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;1.736,0,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;4.5862,.6675,0;2.2871,1.2246,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.3023,-.2487,0;3.6574,-.8382,0;3.1268,.561,0;5.0617,.513,0;2.5811,1.6291,0;2.1405,-.7132,0;

Duplicates ChEBI6409_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6409_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6409_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6409_p7.sdf

Formula	C₈H₁₆NO₂
MW	158.22
InChIKey	SQECYPINZNWUTE-AIJWIZPUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.58
logP	-0.2716
PSA	44.9
MR	46.4393
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.50176
PM7_Total_Energy_ev	-1969.33625
PM7_Electronic_Energy_ev	-11653.7072
PM7_Dipole_Debye	1.77876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.674
PM7_LUMO_Energy_ev	-3.692
PM7_COSMO_Area_square_ang	189.2
PM7_COSMO_Volue_cubic_ang	202.56
PM7_Electron_Affinity_ev	3.692
PM7_Ionization_Energy_ev	14.674
PM7_Energy_Gap_ev	10.982
PM7_Global_Hardness_ev	5.491
PM7_Global_Softness_ev	0.1821161901293025
PM7_Chemical_Potential_ev	-9.183
PM7_Electronigativity_ev	9.183
PM7_Back_Donation_Energy_ev	-1.37275
PM7_Electrophilicity_ev	7.678700509925332
OPENEYE_Name	(1~{S},2~{S},4~{S},8~{a}~{S})-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-1,2-diol
SMILES	C1CC[NH+]2CC(C(C2C1)O)O
Canonical_SMILES	O[C@H]1C[N@H+]2[C@H]([C@@H]1O)CCCC2
InChI	1/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/p+1/fC8H16NO2/h9H/q+1
InChI_3D	1S/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/p+1/t6-,7-,8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:27cCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s5;s6s7;s4s5s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s11;s9;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;1.736,0,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;4.5862,.6675,0;2.2871,1.2246,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.3023,-.2487,0;3.6574,-.8382,0;3.1268,.561,0;5.0617,.513,0;2.5811,1.6291,0;2.1405,-.7132,0;
Duplicates	ChEBI6409_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6409_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6409_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6409_p7.sdf