CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2780_p0 (821)

Formula C₁₇H₂₁NO₂

MW 271.36

InChIKey WPUIZWXOSDVQJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 2.8061

PSA 29.54

MR 83.664

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.09156

PM7_Total_Energy_ev -3147.85086

PM7_Electronic_Energy_ev -23500.60908

PM7_Dipole_Debye 1.32122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 302.94

PM7_COSMO_Volue_cubic_ang 348.57

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 2.444614077669903

OPENEYE_Name [(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate

SMILES c1ccc(cc1)C(=C)C(=O)OC2CC3CCC(C2)N3C

Canonical_SMILES CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)C(=C)c1ccccc1

InChI 1/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3

InChI_3D 1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/t14-,15+,16-

AuxInfo 1/0/N:7,17,1,2,3,4,5,10,11,12,13,8,6,14,15,16,9,18,19,20/E:(4,5)(6,7)(8,9)(10,11)(14,15)/rA:41cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s8;;s10;;;s10s12;s11s13;s12s13;;s14s15s17;d9;s9s16;s1;s2;s3;s4;s5;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:3.4095,-4.0595,0;2.4215,-3.9051,0;4.0417,-3.2846,0;2.0619,-2.9664,0;3.6822,-2.3459,0;2.6905,-2.1821,0;2.9627,-.4715,0;2.3328,-1.2482,0;1.3452,-1.091,0;-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;;-2.0701,4.8241,0;-1.9728,3.8288,0;.7153,-1.8677,0;.9876,-.1572,0;3.5884,-4.5264,0;2.1071,-4.2939,0;4.5354,-3.3639,0;1.5679,-2.8893,0;3.9983,-1.9585,0;2.7839,-.0046,0;3.4565,-.5501,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;

Duplicates ChEBI2780_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2780_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2780_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2780_p0.sdf

Formula	C₁₇H₂₁NO₂
MW	271.36
InChIKey	WPUIZWXOSDVQJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	2.8061
PSA	29.54
MR	83.664
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.09156
PM7_Total_Energy_ev	-3147.85086
PM7_Electronic_Energy_ev	-23500.60908
PM7_Dipole_Debye	1.32122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	302.94
PM7_COSMO_Volue_cubic_ang	348.57
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	2.444614077669903
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate
SMILES	c1ccc(cc1)C(=C)C(=O)OC2CC3CCC(C2)N3C
Canonical_SMILES	CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)C(=C)c1ccccc1
InChI	1/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3
InChI_3D	1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/t14-,15+,16-
AuxInfo	1/0/N:7,17,1,2,3,4,5,10,11,12,13,8,6,14,15,16,9,18,19,20/E:(4,5)(6,7)(8,9)(10,11)(14,15)/rA:41cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s8;;s10;;;s10s12;s11s13;s12s13;;s14s15s17;d9;s9s16;s1;s2;s3;s4;s5;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:3.4095,-4.0595,0;2.4215,-3.9051,0;4.0417,-3.2846,0;2.0619,-2.9664,0;3.6822,-2.3459,0;2.6905,-2.1821,0;2.9627,-.4715,0;2.3328,-1.2482,0;1.3452,-1.091,0;-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;;-2.0701,4.8241,0;-1.9728,3.8288,0;.7153,-1.8677,0;.9876,-.1572,0;3.5884,-4.5264,0;2.1071,-4.2939,0;4.5354,-3.3639,0;1.5679,-2.8893,0;3.9983,-1.9585,0;2.7839,-.0046,0;3.4565,-.5501,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;
Duplicates	ChEBI2780_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2780_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2780_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2780_p0.sdf