CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01591_p7 (1817)

Formula C₂₃H₂₇N₂O₂

MW 363.48

InChIKey FBOUYBDGKBSUES-DARYNTLYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

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 3.63

logP 3.9549

PSA 33.98

MR 114.041

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.53037

PM7_Total_Energy_ev -4146.14805

PM7_Electronic_Energy_ev -38004.15413

PM7_Dipole_Debye 15.84034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.495

PM7_LUMO_Energy_ev -3.546

PM7_COSMO_Area_square_ang 357.2

PM7_COSMO_Volue_cubic_ang 451.96

PM7_Electron_Affinity_ev 3.546

PM7_Ionization_Energy_ev 11.495

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -7.5205

PM7_Electronigativity_ev 7.5205

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 7.115098786010819

OPENEYE_Name [(3~{R})-quinuclidin-1-ium-3-yl] (1~{S})-1-phenyl-3,4-dihydro-1~{H}-isoquinoline-2-carboxylate

SMILES c1ccc(cc1)C2c3ccccc3CCN2C(=O)OC4C[NH+]5CCC4CC5

Canonical_SMILES O=C(N1CCc2c([C@@H]1c1ccccc1)cccc2)O[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/p+1/fC23H27N2O2/h24H/q+1

InChI_3D 1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/p+1/t21-,22-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,15,16,14,18,19,17,20,11,22,10,12,23,21,13,25,24,26,27/E:(2,3)(7,8)(10,11)(13,14)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;;;s14;s15;s16;;s10s12;s15s16;s20s22;s13s17s21;s18s19s20;d13;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;/rC:.2004,4.3974,0;1.185,4.5721,0;-.146,3.4592,0;;0,1.0089,0;1.8298,3.801,0;.4988,2.6881,0;.8707,-.4993,0;.8707,1.5185,0;1.49,2.855,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;6.255,3.6292,0;7.7441,4.9088,0;3.4805,-.0073,0;5.3381,4.6917,0;6.849,5.9893,0;4.9839,4.4442,0;2.6125,1.5125,0;7.2546,3.6014,0;5.879,3.3637,0;3.4848,1.0014,0;5.4643,5.7625,0;5.2168,.9922,0;4.3588,2.4968,0;-.1203,4.7809,0;1.3562,5.0419,0;-.6387,3.374,0;-.4326,-.2506,0;-.4338,1.2576,0;2.3221,3.8884,0;.3256,2.219,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;5.8081,3.4048,0;6.3635,3.1411,0;8.1751,4.6552,0;8.0683,5.2895,0;3.9733,.077,0;3.6487,-.4782,0;4.8709,4.87,0;5.051,4.2824,0;7.2841,6.2357,0;6.6828,6.4608,0;4.5515,4.6952,0;4.6609,4.0625,0;2.9355,1.8942,0;7.5736,3.2164,0;6.048,2.8931,0;5.1453,6.1476,0;

Duplicates DB01591_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01591_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01591_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01591_p7.sdf

Formula	C₂₃H₂₇N₂O₂
MW	363.48
InChIKey	FBOUYBDGKBSUES-DARYNTLYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
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	3.63
logP	3.9549
PSA	33.98
MR	114.041
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.53037
PM7_Total_Energy_ev	-4146.14805
PM7_Electronic_Energy_ev	-38004.15413
PM7_Dipole_Debye	15.84034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.495
PM7_LUMO_Energy_ev	-3.546
PM7_COSMO_Area_square_ang	357.2
PM7_COSMO_Volue_cubic_ang	451.96
PM7_Electron_Affinity_ev	3.546
PM7_Ionization_Energy_ev	11.495
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-7.5205
PM7_Electronigativity_ev	7.5205
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	7.115098786010819
OPENEYE_Name	[(3~{R})-quinuclidin-1-ium-3-yl] (1~{S})-1-phenyl-3,4-dihydro-1~{H}-isoquinoline-2-carboxylate
SMILES	c1ccc(cc1)C2c3ccccc3CCN2C(=O)OC4C[NH+]5CCC4CC5
Canonical_SMILES	O=C(N1CCc2c([C@@H]1c1ccccc1)cccc2)O[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/p+1/fC23H27N2O2/h24H/q+1
InChI_3D	1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/p+1/t21-,22-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,15,16,14,18,19,17,20,11,22,10,12,23,21,13,25,24,26,27/E:(2,3)(7,8)(10,11)(13,14)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;;;s14;s15;s16;;s10s12;s15s16;s20s22;s13s17s21;s18s19s20;d13;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;/rC:.2004,4.3974,0;1.185,4.5721,0;-.146,3.4592,0;;0,1.0089,0;1.8298,3.801,0;.4988,2.6881,0;.8707,-.4993,0;.8707,1.5185,0;1.49,2.855,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;6.255,3.6292,0;7.7441,4.9088,0;3.4805,-.0073,0;5.3381,4.6917,0;6.849,5.9893,0;4.9839,4.4442,0;2.6125,1.5125,0;7.2546,3.6014,0;5.879,3.3637,0;3.4848,1.0014,0;5.4643,5.7625,0;5.2168,.9922,0;4.3588,2.4968,0;-.1203,4.7809,0;1.3562,5.0419,0;-.6387,3.374,0;-.4326,-.2506,0;-.4338,1.2576,0;2.3221,3.8884,0;.3256,2.219,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;5.8081,3.4048,0;6.3635,3.1411,0;8.1751,4.6552,0;8.0683,5.2895,0;3.9733,.077,0;3.6487,-.4782,0;4.8709,4.87,0;5.051,4.2824,0;7.2841,6.2357,0;6.6828,6.4608,0;4.5515,4.6952,0;4.6609,4.0625,0;2.9355,1.8942,0;7.5736,3.2164,0;6.048,2.8931,0;5.1453,6.1476,0;
Duplicates	DB01591_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01591_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01591_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01591_p7.sdf