CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9173_s0_p7 (4138)

Formula C₁₀H₁₉N₂O₂

MW 199.27

InChIKey YYIUHLPAZILPSG-CCIFVVQUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP -0.6654

PSA 57.18

MR 58.0171

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.77051

PM7_Total_Energy_ev -2441.60677

PM7_Electronic_Energy_ev -15746.09818

PM7_Dipole_Debye 19.48145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.464

PM7_LUMO_Energy_ev -3.83

PM7_COSMO_Area_square_ang 236.91

PM7_COSMO_Volue_cubic_ang 254.57

PM7_Electron_Affinity_ev 3.83

PM7_Ionization_Energy_ev 12.464

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -8.147

PM7_Electronigativity_ev 8.147

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 7.687469191568218

OPENEYE_Name [(1~{S},4~{S},6~{S},8~{a}~{R})-1-acetoxy-1,2,3,5,6,7,8,8~{a}-octahydroindolizin-6-yl]ammonium

SMILES C(=O)(C)OC1CCN2C1CCC(C2)[NH3+]

Canonical_SMILES CC(=O)O[C@H]1CCN2[C@@H]1CC[C@@H](C2)[NH3+]

InChI 1/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/p+1/fC10H19N2O2/h11H/q+1

InChI_3D 1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/p+1/t8-,9+,10-/m0/s1

AuxInfo 1/1/N:10,3,2,4,5,6,1,8,7,9,12,11,13,14/F:m/rA:33cCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s2;s3s6;s4s7;s1;s5s6s7;s8;d1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s12;s12;s12;/rC:2.875,2.0335,0;.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;0,-1.0058,0;2.6938,.311,0;3.8695,1.9289,0;1.736,-1.0071,0;-.5955,-2.6514,0;2.4683,2.9471,0;2.2871,1.2246,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3023,-.2487,0;-.4925,-.9194,0;3.1268,.561,0;3.8172,1.4317,0;3.9218,2.4262,0;4.3668,1.8766,0;-.1253,-2.8215,0;-1.0656,-2.4812,0;-.7656,-3.1215,0;

Duplicates ChEBI9173_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9173_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9173_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9173_s0_p7.sdf

Formula	C₁₀H₁₉N₂O₂
MW	199.27
InChIKey	YYIUHLPAZILPSG-CCIFVVQUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	-0.6654
PSA	57.18
MR	58.0171
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.77051
PM7_Total_Energy_ev	-2441.60677
PM7_Electronic_Energy_ev	-15746.09818
PM7_Dipole_Debye	19.48145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.464
PM7_LUMO_Energy_ev	-3.83
PM7_COSMO_Area_square_ang	236.91
PM7_COSMO_Volue_cubic_ang	254.57
PM7_Electron_Affinity_ev	3.83
PM7_Ionization_Energy_ev	12.464
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-8.147
PM7_Electronigativity_ev	8.147
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	7.687469191568218
OPENEYE_Name	[(1~{S},4~{S},6~{S},8~{a}~{R})-1-acetoxy-1,2,3,5,6,7,8,8~{a}-octahydroindolizin-6-yl]ammonium
SMILES	C(=O)(C)OC1CCN2C1CCC(C2)[NH3+]
Canonical_SMILES	CC(=O)O[C@H]1CCN2[C@@H]1CC[C@@H](C2)[NH3+]
InChI	1/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/p+1/fC10H19N2O2/h11H/q+1
InChI_3D	1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/p+1/t8-,9+,10-/m0/s1
AuxInfo	1/1/N:10,3,2,4,5,6,1,8,7,9,12,11,13,14/F:m/rA:33cCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s2;s3s6;s4s7;s1;s5s6s7;s8;d1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s12;s12;s12;/rC:2.875,2.0335,0;.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;0,-1.0058,0;2.6938,.311,0;3.8695,1.9289,0;1.736,-1.0071,0;-.5955,-2.6514,0;2.4683,2.9471,0;2.2871,1.2246,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3023,-.2487,0;-.4925,-.9194,0;3.1268,.561,0;3.8172,1.4317,0;3.9218,2.4262,0;4.3668,1.8766,0;-.1253,-2.8215,0;-1.0656,-2.4812,0;-.7656,-3.1215,0;
Duplicates	ChEBI9173_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9173_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9173_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9173_s0_p7.sdf