CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01591_p0 (1816)

Formula C₂₃H₂₆N₂O₂

MW 362.47

InChIKey FBOUYBDGKBSUES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.7407

PSA 32.78

MR 113.078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.01756

PM7_Total_Energy_ev -4139.01566

PM7_Electronic_Energy_ev -37153.79923

PM7_Dipole_Debye 3.29178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 366.07

PM7_COSMO_Volue_cubic_ang 450.4

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 8.998

PM7_Global_Hardness_ev 4.499

PM7_Global_Softness_ev 0.2222716159146477

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.12475

PM7_Electrophilicity_ev 2.2365187819515446

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

SMILES c1ccc(cc1)C2c3ccccc3CCN2C(=O)OC4CN5CCC4CC5

Canonical_SMILES O=C(N1CCc2c([C@@H]1c1ccccc1)cccc2)O[C@H]1CN2CC[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

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/t21-,22-/m0/s1

AuxInfo 1/0/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)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates DB01591_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01591_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01591_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01591_p0.sdf

Formula	C₂₃H₂₆N₂O₂
MW	362.47
InChIKey	FBOUYBDGKBSUES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.7407
PSA	32.78
MR	113.078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.01756
PM7_Total_Energy_ev	-4139.01566
PM7_Electronic_Energy_ev	-37153.79923
PM7_Dipole_Debye	3.29178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	366.07
PM7_COSMO_Volue_cubic_ang	450.4
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	8.998
PM7_Global_Hardness_ev	4.499
PM7_Global_Softness_ev	0.2222716159146477
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.12475
PM7_Electrophilicity_ev	2.2365187819515446
OPENEYE_Name	[(3~{R})-quinuclidin-3-yl] (1~{S})-1-phenyl-3,4-dihydro-1~{H}-isoquinoline-2-carboxylate
SMILES	c1ccc(cc1)C2c3ccccc3CCN2C(=O)OC4CN5CCC4CC5
Canonical_SMILES	O=C(N1CCc2c([C@@H]1c1ccccc1)cccc2)O[C@H]1CN2CC[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
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/t21-,22-/m0/s1
AuxInfo	1/0/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)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	DB01591_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01591_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01591_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01591_p0.sdf