CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110632_p7 (11500)

Formula C₁₉H₂₆NO₃

MW 316.42

InChIKey JEBIMZMZKHXCCH-IAPIEELINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 52

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 3.42

logP 3.3342

PSA 39.97

MR 93.9122

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.45559

PM7_Total_Energy_ev -3751.13143

PM7_Electronic_Energy_ev -30374.80754

PM7_Dipole_Debye 17.41249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.076

PM7_LUMO_Energy_ev -3.546

PM7_COSMO_Area_square_ang 343.64

PM7_COSMO_Volue_cubic_ang 396.42

PM7_Electron_Affinity_ev 3.546

PM7_Ionization_Energy_ev 11.076

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -7.311

PM7_Electronigativity_ev 7.311

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 7.098369322709163

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

SMILES c1cc(c2c(c1)CC(O2)(C)C)C(=O)OC3CC4CCC(C3)[NH+]4C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cccc2c1OC(C2)(C)C

InChI 1/C19H25NO3/c1-19(2)11-12-5-4-6-16(17(12)23-19)18(21)22-15-9-13-7-8-14(10-15)20(13)3/h4-6,13-15H,7-11H2,1-3H3/p+1/fC19H26NO3/h20H/q+1

InChI_3D 1S/C19H25NO3/c1-19(2)11-12-5-4-6-16(17(12)23-19)18(21)22-15-9-13-7-8-14(10-15)20(13)3/h4-6,13-15H,7-11H2,1-3H3/p+1/t13-,14+,15-

AuxInfo 1/1/N:17,18,19,1,3,2,9,10,11,12,8,5,13,14,15,4,6,7,16,20,21,23,22/E:(1,2)(7,8)(9,10)(13,14)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;;s9;;;s9s11;s10s12;s11s12;s8;s16;s16;;s13s14s19;d7;s6s16;s7s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:3.6914,-2.3433,0;2.6981,-2.1853,0;4.3194,-1.5644,0;2.3328,-1.2482,0;3.9654,-.6291,0;2.9709,-.4708,0;1.3452,-1.091,0;4.4234,.2679,0;-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;;3.7118,.9806,0;2.7596,2.4489,0;4.4894,1.6093,0;-1.1924,4.4541,0;-1.9728,3.8288,0;.7153,-1.8677,0;2.8142,.524,0;.9876,-.1572,0;3.8709,-2.81,0;2.3843,-2.5745,0;4.8131,-1.6432,0;4.7383,.6562,0;4.8425,-.0048,0;-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;2.3401,2.1768,0;3.1791,2.7209,0;2.4876,2.8684,0;4.8037,1.2205,0;4.175,1.9981,0;4.8781,1.9237,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;

Duplicates CHEMBL110632_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110632_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110632_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110632_p7.sdf

Formula	C₁₉H₂₆NO₃
MW	316.42
InChIKey	JEBIMZMZKHXCCH-IAPIEELINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	52
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	3.42
logP	3.3342
PSA	39.97
MR	93.9122
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.45559
PM7_Total_Energy_ev	-3751.13143
PM7_Electronic_Energy_ev	-30374.80754
PM7_Dipole_Debye	17.41249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.076
PM7_LUMO_Energy_ev	-3.546
PM7_COSMO_Area_square_ang	343.64
PM7_COSMO_Volue_cubic_ang	396.42
PM7_Electron_Affinity_ev	3.546
PM7_Ionization_Energy_ev	11.076
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-7.311
PM7_Electronigativity_ev	7.311
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	7.098369322709163
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2,2-dimethyl-3~{H}-benzofuran-7-carboxylate
SMILES	c1cc(c2c(c1)CC(O2)(C)C)C(=O)OC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cccc2c1OC(C2)(C)C
InChI	1/C19H25NO3/c1-19(2)11-12-5-4-6-16(17(12)23-19)18(21)22-15-9-13-7-8-14(10-15)20(13)3/h4-6,13-15H,7-11H2,1-3H3/p+1/fC19H26NO3/h20H/q+1
InChI_3D	1S/C19H25NO3/c1-19(2)11-12-5-4-6-16(17(12)23-19)18(21)22-15-9-13-7-8-14(10-15)20(13)3/h4-6,13-15H,7-11H2,1-3H3/p+1/t13-,14+,15-
AuxInfo	1/1/N:17,18,19,1,3,2,9,10,11,12,8,5,13,14,15,4,6,7,16,20,21,23,22/E:(1,2)(7,8)(9,10)(13,14)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;;s9;;;s9s11;s10s12;s11s12;s8;s16;s16;;s13s14s19;d7;s6s16;s7s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:3.6914,-2.3433,0;2.6981,-2.1853,0;4.3194,-1.5644,0;2.3328,-1.2482,0;3.9654,-.6291,0;2.9709,-.4708,0;1.3452,-1.091,0;4.4234,.2679,0;-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;;3.7118,.9806,0;2.7596,2.4489,0;4.4894,1.6093,0;-1.1924,4.4541,0;-1.9728,3.8288,0;.7153,-1.8677,0;2.8142,.524,0;.9876,-.1572,0;3.8709,-2.81,0;2.3843,-2.5745,0;4.8131,-1.6432,0;4.7383,.6562,0;4.8425,-.0048,0;-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;2.3401,2.1768,0;3.1791,2.7209,0;2.4876,2.8684,0;4.8037,1.2205,0;4.175,1.9981,0;4.8781,1.9237,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;
Duplicates	CHEMBL110632_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110632_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110632_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110632_p7.sdf