CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108526_p7 (9123)

Formula C₁₈H₂₄NO₃

MW 302.39

InChIKey VGWQTDMVHZIGBE-NNUKGEJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.864

PSA 39.97

MR 89.2262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.56418

PM7_Total_Energy_ev -3600.92985

PM7_Electronic_Energy_ev -28039.21326

PM7_Dipole_Debye 16.5454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.903

PM7_LUMO_Energy_ev -3.563

PM7_COSMO_Area_square_ang 330.4

PM7_COSMO_Volue_cubic_ang 373.22

PM7_Electron_Affinity_ev 3.563

PM7_Ionization_Energy_ev 10.903

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -7.233

PM7_Electronigativity_ev 7.233

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 7.127559809264305

OPENEYE_Name [(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 5-methyl-2,3-dihydrobenzofuran-7-carboxylate

SMILES c1c(c2c(cc1C)CCO2)C(=O)OC3CC4CCC(C3)[NH+]4C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cc(C)cc2c1OCC2

InChI 1/C18H23NO3/c1-11-7-12-5-6-21-17(12)16(8-11)18(20)22-15-9-13-3-4-14(10-15)19(13)2/h7-8,13-15H,3-6,9-10H2,1-2H3/p+1/fC18H24NO3/h19H/q+1

InChI_3D 1S/C18H23NO3/c1-11-7-12-5-6-21-17(12)16(8-11)18(20)22-15-9-13-3-4-14(10-15)19(13)2/h7-8,13-15H,3-6,9-10H2,1-2H3/p+1/t13-,14+,15-

AuxInfo 1/1/N:17,18,9,10,8,13,2,1,11,12,5,4,14,15,16,3,6,7,19,20,21,22/E:(3,4)(9,10)(13,14)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;;s9;;;s8;s9s11;s10s12;s11s12;s5;;s14s15s18;d7;s6s13;s7s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:3.2432,1.2397,0;4.5916,.1461,0;2.605,.4623,0;3.9648,-.633,0;4.2365,1.0816,0;2.9703,-.4747,0;1.6175,.6195,0;4.1217,-1.6278,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;3.224,-2.0844,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;4.8675,1.8574,0;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.5125,-1.3717,0;.9876,-.1572,0;3.0657,1.7071,0;5.0855,.0678,0;4.3005,-2.0948,0;4.6047,-1.4988,0;-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;2.8351,-2.3987,0;3.4959,-2.504,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;5.2554,1.5418,0;4.4796,2.1729,0;5.183,2.2452,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;

Duplicates CHEMBL108526_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108526_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108526_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108526_p7.sdf

Formula	C₁₈H₂₄NO₃
MW	302.39
InChIKey	VGWQTDMVHZIGBE-NNUKGEJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.864
PSA	39.97
MR	89.2262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.56418
PM7_Total_Energy_ev	-3600.92985
PM7_Electronic_Energy_ev	-28039.21326
PM7_Dipole_Debye	16.5454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.903
PM7_LUMO_Energy_ev	-3.563
PM7_COSMO_Area_square_ang	330.4
PM7_COSMO_Volue_cubic_ang	373.22
PM7_Electron_Affinity_ev	3.563
PM7_Ionization_Energy_ev	10.903
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-7.233
PM7_Electronigativity_ev	7.233
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	7.127559809264305
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 5-methyl-2,3-dihydrobenzofuran-7-carboxylate
SMILES	c1c(c2c(cc1C)CCO2)C(=O)OC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cc(C)cc2c1OCC2
InChI	1/C18H23NO3/c1-11-7-12-5-6-21-17(12)16(8-11)18(20)22-15-9-13-3-4-14(10-15)19(13)2/h7-8,13-15H,3-6,9-10H2,1-2H3/p+1/fC18H24NO3/h19H/q+1
InChI_3D	1S/C18H23NO3/c1-11-7-12-5-6-21-17(12)16(8-11)18(20)22-15-9-13-3-4-14(10-15)19(13)2/h7-8,13-15H,3-6,9-10H2,1-2H3/p+1/t13-,14+,15-
AuxInfo	1/1/N:17,18,9,10,8,13,2,1,11,12,5,4,14,15,16,3,6,7,19,20,21,22/E:(3,4)(9,10)(13,14)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;;s9;;;s8;s9s11;s10s12;s11s12;s5;;s14s15s18;d7;s6s13;s7s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:3.2432,1.2397,0;4.5916,.1461,0;2.605,.4623,0;3.9648,-.633,0;4.2365,1.0816,0;2.9703,-.4747,0;1.6175,.6195,0;4.1217,-1.6278,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;3.224,-2.0844,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;4.8675,1.8574,0;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.5125,-1.3717,0;.9876,-.1572,0;3.0657,1.7071,0;5.0855,.0678,0;4.3005,-2.0948,0;4.6047,-1.4988,0;-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;2.8351,-2.3987,0;3.4959,-2.504,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;5.2554,1.5418,0;4.4796,2.1729,0;5.183,2.2452,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;
Duplicates	CHEMBL108526_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108526_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108526_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108526_p7.sdf