CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107311_p0 (7792)

Formula C₁₉H₂₅FN₂O₂

MW 332.42

InChIKey VBVPEYYLPMJXCH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

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 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.223

PSA 41.57

MR 94.6242

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.65199

PM7_Total_Energy_ev -4100.53824

PM7_Electronic_Energy_ev -32554.89575

PM7_Dipole_Debye 5.61736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 345.87

PM7_COSMO_Volue_cubic_ang 407.64

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.745736942328618

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

SMILES c1c(c2c(cc1F)CC(O2)(C)C)C(=O)NC3CC4CCC(C3)N4C

Canonical_SMILES CN1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1cc(F)cc2c1OC(C2)(C)C

InChI 1/C19H25FN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H25FN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)/t13-,14-,15+

AuxInfo 1/1/N:17,18,19,9,10,2,1,11,12,8,4,6,15,13,14,3,5,7,16,24,21,20,22,23/E:(1,2)(4,5)(8,9)(14,15)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;s4;;s9;;;s9s11;s10s12;s11s12;s8;s16;s16;;s13s14s19;s7s15;d7;s5s16;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:2.6981,-2.1853,0;4.3194,-1.5644,0;2.3328,-1.2482,0;3.9654,-.6291,0;2.9709,-.4708,0;3.6914,-2.3433,0;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;3.1677,1.8196,0;5.0725,2.0809,0;-2.0701,4.8241,0;-1.9728,3.8288,0;.9876,-.1572,0;.7153,-1.8677,0;2.8142,.524,0;4.0504,-3.2767,0;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;2.7482,1.5476,0;3.5872,2.0916,0;2.8956,2.2391,0;5.3869,1.6921,0;4.7582,2.4697,0;5.4613,2.3953,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;1.3025,.2312,0;

Duplicates CHEMBL107311_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107311_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107311_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107311_p0.sdf

Formula	C₁₉H₂₅FN₂O₂
MW	332.42
InChIKey	VBVPEYYLPMJXCH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
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	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.223
PSA	41.57
MR	94.6242
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.65199
PM7_Total_Energy_ev	-4100.53824
PM7_Electronic_Energy_ev	-32554.89575
PM7_Dipole_Debye	5.61736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	345.87
PM7_COSMO_Volue_cubic_ang	407.64
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.745736942328618
OPENEYE_Name	5-fluoro-2,2-dimethyl-~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3~{H}-benzofuran-7-carboxamide
SMILES	c1c(c2c(cc1F)CC(O2)(C)C)C(=O)NC3CC4CCC(C3)N4C
Canonical_SMILES	CN1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1cc(F)cc2c1OC(C2)(C)C
InChI	1/C19H25FN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H25FN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)/t13-,14-,15+
AuxInfo	1/1/N:17,18,19,9,10,2,1,11,12,8,4,6,15,13,14,3,5,7,16,24,21,20,22,23/E:(1,2)(4,5)(8,9)(14,15)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;s4;;s9;;;s9s11;s10s12;s11s12;s8;s16;s16;;s13s14s19;s7s15;d7;s5s16;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:2.6981,-2.1853,0;4.3194,-1.5644,0;2.3328,-1.2482,0;3.9654,-.6291,0;2.9709,-.4708,0;3.6914,-2.3433,0;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;3.1677,1.8196,0;5.0725,2.0809,0;-2.0701,4.8241,0;-1.9728,3.8288,0;.9876,-.1572,0;.7153,-1.8677,0;2.8142,.524,0;4.0504,-3.2767,0;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;2.7482,1.5476,0;3.5872,2.0916,0;2.8956,2.2391,0;5.3869,1.6921,0;4.7582,2.4697,0;5.4613,2.3953,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;1.3025,.2312,0;
Duplicates	CHEMBL107311_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107311_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107311_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107311_p0.sdf