CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2739_m1 (797)

Formula C₁₇H₃₂NO₂

MW 282.45

InChIKey XGGHHHBGPSNXFE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 3.4746

PSA 26.3

MR 88.758

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.93753

PM7_Total_Energy_ev -3291.98304

PM7_Electronic_Energy_ev -27455.94951

PM7_Dipole_Debye 14.59675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.17

PM7_LUMO_Energy_ev -3.739

PM7_COSMO_Area_square_ang 334.86

PM7_COSMO_Volue_cubic_ang 395.27

PM7_Electron_Affinity_ev 3.739

PM7_Ionization_Energy_ev 13.17

PM7_Energy_Gap_ev 9.431

PM7_Global_Hardness_ev 4.7155

PM7_Global_Softness_ev 0.2120665889089174

PM7_Chemical_Potential_ev -8.4545

PM7_Electronigativity_ev 8.4545

PM7_Back_Donation_Energy_ev -1.178875

PM7_Electrophilicity_ev 7.5791082865019614

OPENEYE_Name [(1~{R},5~{S})-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate

SMILES C(=O)(C(CCC)CCC)OC1CC2CCC(C1)[N+]2(C)C

Canonical_SMILES CCCC(C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)CCC

InChI 1/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1

InChI_3D 1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16-

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,2,3,4,5,17,6,7,8,1,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:18+1/rA:52cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5;s4s5;;;;;s9;s10;s13;s14;s1s15s16;s6s7s11s12;d1;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;3.0766,3.425,0;2.1335,-2.5004,0;-2.8595,4.2911,0;-1.1924,4.4541,0;2.9194,2.4375,0;2.2907,-1.5128,0;2.7622,1.4499,0;2.4479,-.5252,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;2.5828,3.5036,0;3.5704,3.3464,0;3.1552,3.9188,0;2.6273,-2.579,0;1.6397,-2.4218,0;2.0549,-2.9942,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;3.4132,2.3589,0;2.4256,2.5161,0;1.7969,-1.4342,0;2.7845,-1.5914,0;3.256,1.3713,0;2.2684,1.5285,0;1.9541,-.4467,0;2.9417,-.6038,0;3.0988,.3837,0;

Duplicates ChEBI2739_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2739_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2739_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2739_m1.sdf

Formula	C₁₇H₃₂NO₂
MW	282.45
InChIKey	XGGHHHBGPSNXFE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	3.4746
PSA	26.3
MR	88.758
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.93753
PM7_Total_Energy_ev	-3291.98304
PM7_Electronic_Energy_ev	-27455.94951
PM7_Dipole_Debye	14.59675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.17
PM7_LUMO_Energy_ev	-3.739
PM7_COSMO_Area_square_ang	334.86
PM7_COSMO_Volue_cubic_ang	395.27
PM7_Electron_Affinity_ev	3.739
PM7_Ionization_Energy_ev	13.17
PM7_Energy_Gap_ev	9.431
PM7_Global_Hardness_ev	4.7155
PM7_Global_Softness_ev	0.2120665889089174
PM7_Chemical_Potential_ev	-8.4545
PM7_Electronigativity_ev	8.4545
PM7_Back_Donation_Energy_ev	-1.178875
PM7_Electrophilicity_ev	7.5791082865019614
OPENEYE_Name	[(1~{R},5~{S})-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate
SMILES	C(=O)(C(CCC)CCC)OC1CC2CCC(C1)[N+]2(C)C
Canonical_SMILES	CCCC(C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)CCC
InChI	1/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1
InChI_3D	1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16-
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,2,3,4,5,17,6,7,8,1,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:18+1/rA:52cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s4;s3s5;s4s5;;;;;s9;s10;s13;s14;s1s15s16;s6s7s11s12;d1;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;3.0766,3.425,0;2.1335,-2.5004,0;-2.8595,4.2911,0;-1.1924,4.4541,0;2.9194,2.4375,0;2.2907,-1.5128,0;2.7622,1.4499,0;2.4479,-.5252,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;2.5828,3.5036,0;3.5704,3.3464,0;3.1552,3.9188,0;2.6273,-2.579,0;1.6397,-2.4218,0;2.0549,-2.9942,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;3.4132,2.3589,0;2.4256,2.5161,0;1.7969,-1.4342,0;2.7845,-1.5914,0;3.256,1.3713,0;2.2684,1.5285,0;1.9541,-.4467,0;2.9417,-.6038,0;3.0988,.3837,0;
Duplicates	ChEBI2739_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2739_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2739_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2739_m1.sdf