CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110449_p7 (11298)

Formula C₂₁H₂₂NO₃

MW 336.41

InChIKey IBPVOWRUOFHHKZ-WFJDUNLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 51

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 4.47

logP 4.5201

PSA 43.88

MR 102.194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.36655

PM7_Total_Energy_ev -3941.51479

PM7_Electronic_Energy_ev -30828.19654

PM7_Dipole_Debye 21.11406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.069

PM7_LUMO_Energy_ev -3.647

PM7_COSMO_Area_square_ang 354.5

PM7_COSMO_Volue_cubic_ang 403.99

PM7_Electron_Affinity_ev 3.647

PM7_Ionization_Energy_ev 11.069

PM7_Energy_Gap_ev 7.422

PM7_Global_Hardness_ev 3.711

PM7_Global_Softness_ev 0.2694691457828079

PM7_Chemical_Potential_ev -7.358

PM7_Electronigativity_ev 7.358

PM7_Back_Donation_Energy_ev -0.92775

PM7_Electrophilicity_ev 7.294551872810564

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

SMILES c1ccc2c(c1)c3ccc(cc3o2)C(=O)OC4CC5CCC(C4)[NH+]5C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1ccc2c(c1)oc1c2cccc1

InChI 1/C21H21NO3/c1-22-14-7-8-15(22)12-16(11-14)24-21(23)13-6-9-18-17-4-2-3-5-19(17)25-20(18)10-13/h2-6,9-10,14-16H,7-8,11-12H2,1H3/p+1/fC21H22NO3/h22H/q+1

InChI_3D 1S/C21H21NO3/c1-22-14-7-8-15(22)12-16(11-14)24-21(23)13-6-9-18-17-4-2-3-5-19(17)25-20(18)10-13/h2-6,9-10,14-16H,7-8,11-12H2,1H3/p+1/t14-,15+,16-

AuxInfo 1/1/N:21,1,2,3,6,5,14,15,4,7,16,17,10,18,19,20,8,9,11,12,13,22,23,25,24/E:(7,8)(11,12)(14,15)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4s8;s5d7;d6s8;s7d9;s10;;s14;;;s14s16;s15s17;s16s17;;s18s19s21;d13;s11s12;s13s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;/rC:7.2746,-.2906,0;7.2253,-1.2959,0;6.4279,.2575,0;4.2411,1.0886,0;3.2421,1.2494,0;6.3294,-1.753,0;2.967,-.4856,0;5.5374,-.2054,0;4.6022,.1486,0;2.605,.4623,0;5.4882,-1.2107,0;3.9652,-.6385,0;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;;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;4.5219,-1.4813,0;.9876,-.1572,0;7.7195,-.0625,0;7.6452,-1.5673,0;6.4517,.757,0;4.5562,1.4769,0;3.0634,1.7164,0;6.3043,-2.2523,0;2.653,-.8747,0;-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 CHEMBL110449_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110449_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110449_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110449_p7.sdf

Formula	C₂₁H₂₂NO₃
MW	336.41
InChIKey	IBPVOWRUOFHHKZ-WFJDUNLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	51
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	4.47
logP	4.5201
PSA	43.88
MR	102.194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.36655
PM7_Total_Energy_ev	-3941.51479
PM7_Electronic_Energy_ev	-30828.19654
PM7_Dipole_Debye	21.11406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.069
PM7_LUMO_Energy_ev	-3.647
PM7_COSMO_Area_square_ang	354.5
PM7_COSMO_Volue_cubic_ang	403.99
PM7_Electron_Affinity_ev	3.647
PM7_Ionization_Energy_ev	11.069
PM7_Energy_Gap_ev	7.422
PM7_Global_Hardness_ev	3.711
PM7_Global_Softness_ev	0.2694691457828079
PM7_Chemical_Potential_ev	-7.358
PM7_Electronigativity_ev	7.358
PM7_Back_Donation_Energy_ev	-0.92775
PM7_Electrophilicity_ev	7.294551872810564
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] dibenzofuran-3-carboxylate
SMILES	c1ccc2c(c1)c3ccc(cc3o2)C(=O)OC4CC5CCC(C4)[NH+]5C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1ccc2c(c1)oc1c2cccc1
InChI	1/C21H21NO3/c1-22-14-7-8-15(22)12-16(11-14)24-21(23)13-6-9-18-17-4-2-3-5-19(17)25-20(18)10-13/h2-6,9-10,14-16H,7-8,11-12H2,1H3/p+1/fC21H22NO3/h22H/q+1
InChI_3D	1S/C21H21NO3/c1-22-14-7-8-15(22)12-16(11-14)24-21(23)13-6-9-18-17-4-2-3-5-19(17)25-20(18)10-13/h2-6,9-10,14-16H,7-8,11-12H2,1H3/p+1/t14-,15+,16-
AuxInfo	1/1/N:21,1,2,3,6,5,14,15,4,7,16,17,10,18,19,20,8,9,11,12,13,22,23,25,24/E:(7,8)(11,12)(14,15)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4s8;s5d7;d6s8;s7d9;s10;;s14;;;s14s16;s15s17;s16s17;;s18s19s21;d13;s11s12;s13s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;/rC:7.2746,-.2906,0;7.2253,-1.2959,0;6.4279,.2575,0;4.2411,1.0886,0;3.2421,1.2494,0;6.3294,-1.753,0;2.967,-.4856,0;5.5374,-.2054,0;4.6022,.1486,0;2.605,.4623,0;5.4882,-1.2107,0;3.9652,-.6385,0;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;;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;4.5219,-1.4813,0;.9876,-.1572,0;7.7195,-.0625,0;7.6452,-1.5673,0;6.4517,.757,0;4.5562,1.4769,0;3.0634,1.7164,0;6.3043,-2.2523,0;2.653,-.8747,0;-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	CHEMBL110449_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110449_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110449_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110449_p7.sdf