CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2780_p7 (822)

Formula C₁₇H₂₂NO₂

MW 272.37

InChIKey WPUIZWXOSDVQJU-UYCMDSOSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.0203

PSA 30.74

MR 84.6267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.61975

PM7_Total_Energy_ev -3155.19936

PM7_Electronic_Energy_ev -23872.85473

PM7_Dipole_Debye 14.64727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.758

PM7_LUMO_Energy_ev -3.639

PM7_COSMO_Area_square_ang 301.49

PM7_COSMO_Volue_cubic_ang 351.99

PM7_Electron_Affinity_ev 3.639

PM7_Ionization_Energy_ev 11.758

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -7.6985

PM7_Electronigativity_ev 7.6985

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 7.299778574947654

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

SMILES c1ccc(cc1)C(=C)C(=O)OC2CC3CCC(C2)[NH+]3C

Canonical_SMILES O=C(C(=C)c1ccccc1)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C

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/p+1/fC17H22NO2/h18H/q+1

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/p+1/t14-,15+,16-

AuxInfo 1/1/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)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;

Duplicates ChEBI2780_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2780_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2780_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2780_p7.sdf

Formula	C₁₇H₂₂NO₂
MW	272.37
InChIKey	WPUIZWXOSDVQJU-UYCMDSOSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.0203
PSA	30.74
MR	84.6267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.61975
PM7_Total_Energy_ev	-3155.19936
PM7_Electronic_Energy_ev	-23872.85473
PM7_Dipole_Debye	14.64727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.758
PM7_LUMO_Energy_ev	-3.639
PM7_COSMO_Area_square_ang	301.49
PM7_COSMO_Volue_cubic_ang	351.99
PM7_Electron_Affinity_ev	3.639
PM7_Ionization_Energy_ev	11.758
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-7.6985
PM7_Electronigativity_ev	7.6985
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	7.299778574947654
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate
SMILES	c1ccc(cc1)C(=C)C(=O)OC2CC3CCC(C2)[NH+]3C
Canonical_SMILES	O=C(C(=C)c1ccccc1)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
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/p+1/fC17H22NO2/h18H/q+1
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/p+1/t14-,15+,16-
AuxInfo	1/1/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)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;
Duplicates	ChEBI2780_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2780_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2780_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2780_p7.sdf