CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11427_p0 (9181)

Formula C₃₂H₄₀N₂O

MW 468.68

InChIKey OMPCVMLFFSQFIX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.13

logP 6.706

PSA 24.5

MR 149.985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.92369

PM7_Total_Energy_ev -5137.24123

PM7_Electronic_Energy_ev -55907.69062

PM7_Dipole_Debye 4.10632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev 0.255

PM7_COSMO_Area_square_ang 473.87

PM7_COSMO_Volue_cubic_ang 630.04

PM7_Electron_Affinity_ev -0.255

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -4.142

PM7_Electronigativity_ev 4.142

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 1.9508942460768706

OPENEYE_Name (2~{S},3~{S})-2-benzhydryl-~{N}-[(5-~{tert}-butyl-2-methoxy-phenyl)methyl]quinuclidin-3-amine

SMILES c1ccc(cc1)C(c2ccccc2)C3C(C4CCN3CC4)NCc5cc(ccc5OC)C(C)(C)C

Canonical_SMILES COc1ccc(cc1CN[C@H]1[C@@H]2CCN([C@H]1C(c1ccccc1)c1ccccc1)CC2)C(C)(C)C

InChI 1/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3

InChI_3D 1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/t30-,31-/m0/s1

AuxInfo 1/0/N:26,27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,19,20,21,22,13,30,14,15,23,17,16,18,31,24,25,32,34,33,35/E:(1,2,3)(5,6)(7,8,9,10)(11,12,13,14)(17,18)(19,20)(23,24)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;;s19;s20;s19s20;s23;s24;;;;;s17;s14s15s25;s16s26s27s28;s21s22s25;s24s30;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s34;/rC:4.5924,1.7805,0;2.3641,6.6091,0;4.4256,2.7665,0;3.8257,1.1385,0;1.3781,6.4422,0;3.0061,5.8423,0;3.4823,3.114,0;2.8825,1.486,0;1.0305,5.499,0;2.6585,4.8991,0;-2.0162,-5.2412,0;-1.0271,-5.4206,0;-1.7065,-3.534,0;2.706,2.4755,0;1.669,4.7227,0;-2.3509,-4.2988,0;-.7175,-3.7134,0;-.3727,-4.6576,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;.4589,1.4385,0;-3.5133,-5.1043,0;-3.1564,-3.1364,0;-4.3188,-3.9419,0;1.2577,-4.0732,0;.41,-2.375,0;1.0639,3.0806,0;-3.3348,-4.1204,0;-.7521,2.1473,0;1.0543,-1.6102,0;.6112,-4.8361,0;5.0616,1.6076,0;2.5369,7.0782,0;4.8103,3.0858,0;3.9113,.6458,0;1.0587,6.8269,0;3.4987,5.9279,0;3.3989,3.607,0;2.4991,1.165,0;.5375,5.4156,0;2.9795,4.5158,0;-2.34,-5.6222,0;-.8598,-5.8917,0;-1.8759,-3.0636,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;-.7521,-1.1591,0;.9514,.1217,0;.9511,1.3507,0;-3.0213,-5.1936,0;-4.0052,-5.0151,0;-3.6025,-5.5963,0;-2.6644,-3.2257,0;-3.6483,-3.0472,0;-3.0671,-2.6445,0;-4.408,-4.4339,0;-4.2295,-3.4499,0;-4.8107,-3.8527,0;.8763,-3.7499,0;1.6392,-4.3964,0;1.581,-3.6917,0;.0276,-2.0529,0;.7924,-2.6971,0;.5948,3.2534,0;1.5465,-1.698,0;

Duplicates DB11427_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11427_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11427_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11427_p0.sdf

Formula	C₃₂H₄₀N₂O
MW	468.68
InChIKey	OMPCVMLFFSQFIX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.13
logP	6.706
PSA	24.5
MR	149.985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.92369
PM7_Total_Energy_ev	-5137.24123
PM7_Electronic_Energy_ev	-55907.69062
PM7_Dipole_Debye	4.10632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	0.255
PM7_COSMO_Area_square_ang	473.87
PM7_COSMO_Volue_cubic_ang	630.04
PM7_Electron_Affinity_ev	-0.255
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-4.142
PM7_Electronigativity_ev	4.142
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	1.9508942460768706
OPENEYE_Name	(2~{S},3~{S})-2-benzhydryl-~{N}-[(5-~{tert}-butyl-2-methoxy-phenyl)methyl]quinuclidin-3-amine
SMILES	c1ccc(cc1)C(c2ccccc2)C3C(C4CCN3CC4)NCc5cc(ccc5OC)C(C)(C)C
Canonical_SMILES	COc1ccc(cc1CN[C@H]1[C@@H]2CCN([C@H]1C(c1ccccc1)c1ccccc1)CC2)C(C)(C)C
InChI	1/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3
InChI_3D	1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/t30-,31-/m0/s1
AuxInfo	1/0/N:26,27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,19,20,21,22,13,30,14,15,23,17,16,18,31,24,25,32,34,33,35/E:(1,2,3)(5,6)(7,8,9,10)(11,12,13,14)(17,18)(19,20)(23,24)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;;s19;s20;s19s20;s23;s24;;;;;s17;s14s15s25;s16s26s27s28;s21s22s25;s24s30;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s34;/rC:4.5924,1.7805,0;2.3641,6.6091,0;4.4256,2.7665,0;3.8257,1.1385,0;1.3781,6.4422,0;3.0061,5.8423,0;3.4823,3.114,0;2.8825,1.486,0;1.0305,5.499,0;2.6585,4.8991,0;-2.0162,-5.2412,0;-1.0271,-5.4206,0;-1.7065,-3.534,0;2.706,2.4755,0;1.669,4.7227,0;-2.3509,-4.2988,0;-.7175,-3.7134,0;-.3727,-4.6576,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;.4589,1.4385,0;-3.5133,-5.1043,0;-3.1564,-3.1364,0;-4.3188,-3.9419,0;1.2577,-4.0732,0;.41,-2.375,0;1.0639,3.0806,0;-3.3348,-4.1204,0;-.7521,2.1473,0;1.0543,-1.6102,0;.6112,-4.8361,0;5.0616,1.6076,0;2.5369,7.0782,0;4.8103,3.0858,0;3.9113,.6458,0;1.0587,6.8269,0;3.4987,5.9279,0;3.3989,3.607,0;2.4991,1.165,0;.5375,5.4156,0;2.9795,4.5158,0;-2.34,-5.6222,0;-.8598,-5.8917,0;-1.8759,-3.0636,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;-.7521,-1.1591,0;.9514,.1217,0;.9511,1.3507,0;-3.0213,-5.1936,0;-4.0052,-5.0151,0;-3.6025,-5.5963,0;-2.6644,-3.2257,0;-3.6483,-3.0472,0;-3.0671,-2.6445,0;-4.408,-4.4339,0;-4.2295,-3.4499,0;-4.8107,-3.8527,0;.8763,-3.7499,0;1.6392,-4.3964,0;1.581,-3.6917,0;.0276,-2.0529,0;.7924,-2.6971,0;.5948,3.2534,0;1.5465,-1.698,0;
Duplicates	DB11427_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11427_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11427_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11427_p0.sdf