CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105889_p0 (6144)

Formula C₁₈H₂₁NO₃

MW 299.37

InChIKey YYVGPXOJLKKKCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.4611

PSA 42.68

MR 88.6915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.71884

PM7_Total_Energy_ev -3565.91737

PM7_Electronic_Energy_ev -26793.25779

PM7_Dipole_Debye 1.02339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 322.05

PM7_COSMO_Volue_cubic_ang 362.27

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.8890321788258415

OPENEYE_Name [(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbenzofuran-7-carboxylate

SMILES c1cc2c(coc2c(c1)C(=O)OC3CC4CCC(C3)N4C)C

Canonical_SMILES CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cccc2c1occ2C

InChI 1/C18H21NO3/c1-11-10-21-17-15(11)4-3-5-16(17)18(20)22-14-8-12-6-7-13(9-14)19(12)2/h3-5,10,12-14H,6-9H2,1-2H3

InChI_3D 1S/C18H21NO3/c1-11-10-21-17-15(11)4-3-5-16(17)18(20)22-14-8-12-6-7-13(9-14)19(12)2/h3-5,10,12-14H,6-9H2,1-2H3/t12-,13+,14-

AuxInfo 1/0/N:17,18,1,2,3,10,11,12,13,4,7,14,15,16,5,6,8,9,19,20,21,22/E:(6,7)(8,9)(12,13)/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;s6;;s10;;;s10s12;s11s13;s12s13;s7;;s14s15s18;d9;s4s8;s9s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:3.9636,-.6328,0;4.5916,.1461,0;2.9703,-.4747,0;3.984,2.6911,0;4.2376,1.0814,0;2.605,.4623,0;4.6956,1.9784,0;3.2432,1.2397,0;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;;5.6834,2.134,0;-2.0701,4.8241,0;-1.9728,3.8288,0;1.2598,1.5533,0;3.0865,2.2345,0;.9876,-.1572,0;4.1431,-1.0995,0;5.0854,.0673,0;2.6565,-.864,0;4.0626,3.1849,0;-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;5.6056,2.6279,0;5.7613,1.6401,0;6.1773,2.2118,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;

Duplicates CHEMBL105889_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105889_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105889_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105889_p0.sdf

Formula	C₁₈H₂₁NO₃
MW	299.37
InChIKey	YYVGPXOJLKKKCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.4611
PSA	42.68
MR	88.6915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.71884
PM7_Total_Energy_ev	-3565.91737
PM7_Electronic_Energy_ev	-26793.25779
PM7_Dipole_Debye	1.02339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	322.05
PM7_COSMO_Volue_cubic_ang	362.27
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.8890321788258415
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methylbenzofuran-7-carboxylate
SMILES	c1cc2c(coc2c(c1)C(=O)OC3CC4CCC(C3)N4C)C
Canonical_SMILES	CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cccc2c1occ2C
InChI	1/C18H21NO3/c1-11-10-21-17-15(11)4-3-5-16(17)18(20)22-14-8-12-6-7-13(9-14)19(12)2/h3-5,10,12-14H,6-9H2,1-2H3
InChI_3D	1S/C18H21NO3/c1-11-10-21-17-15(11)4-3-5-16(17)18(20)22-14-8-12-6-7-13(9-14)19(12)2/h3-5,10,12-14H,6-9H2,1-2H3/t12-,13+,14-
AuxInfo	1/0/N:17,18,1,2,3,10,11,12,13,4,7,14,15,16,5,6,8,9,19,20,21,22/E:(6,7)(8,9)(12,13)/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;s6;;s10;;;s10s12;s11s13;s12s13;s7;;s14s15s18;d9;s4s8;s9s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:3.9636,-.6328,0;4.5916,.1461,0;2.9703,-.4747,0;3.984,2.6911,0;4.2376,1.0814,0;2.605,.4623,0;4.6956,1.9784,0;3.2432,1.2397,0;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;;5.6834,2.134,0;-2.0701,4.8241,0;-1.9728,3.8288,0;1.2598,1.5533,0;3.0865,2.2345,0;.9876,-.1572,0;4.1431,-1.0995,0;5.0854,.0673,0;2.6565,-.864,0;4.0626,3.1849,0;-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;5.6056,2.6279,0;5.7613,1.6401,0;6.1773,2.2118,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;
Duplicates	CHEMBL105889_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105889_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105889_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105889_p0.sdf