CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11427_p7 (9182)

Formula C₃₂H₄₁N₂O

MW 469.69

InChIKey OMPCVMLFFSQFIX-WQWFXIQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.13

logP 5.2889

PSA 29.08

MR 151.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.47708

PM7_Total_Energy_ev -5145.05765

PM7_Electronic_Energy_ev -56700.09606

PM7_Dipole_Debye 6.04762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.547

PM7_LUMO_Energy_ev -3.29

PM7_COSMO_Area_square_ang 470.25

PM7_COSMO_Volue_cubic_ang 639.05

PM7_Electron_Affinity_ev 3.29

PM7_Ionization_Energy_ev 11.547

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -7.4185

PM7_Electronigativity_ev 7.4185

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 6.66514984255783

OPENEYE_Name [(2~{S},3~{S})-2-benzhydrylquinuclidin-3-yl]-[(5-~{tert}-butyl-2-methoxy-phenyl)methyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)C3C(C4CCN3CC4)[NH2+]Cc5cc(ccc5OC)C(C)(C)C

Canonical_SMILES COc1ccc(cc1C[NH2+][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/p+1/fC32H41N2O/h33H/q+1

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/p+1/t30-,31-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-2.4646,4.3807,0;2.3641,6.6091,0;-1.6978,5.0227,0;-2.2977,3.3947,0;3.0061,5.8423,0;1.3781,6.4422,0;-.7546,4.6752,0;-1.3545,3.0472,0;2.6585,4.8991,0;1.0305,5.499,0;5.3873,.9086,0;5.0454,-.0367,0;3.7557,1.4987,0;-.5781,3.6856,0;1.669,4.7227,0;4.7407,1.6715,0;3.4138,.5535,0;4.0569,-.219,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;.4589,1.4385,0;4.3956,3.6573,0;6.2764,2.977,0;5.6762,4.2575,0;4.3611,-1.9242,0;2.4289,.3808,0;1.0639,3.0806,0;5.336,3.3171,0;-.7521,2.1473,0;1.4439,.2081,0;3.7167,-1.1594,0;-2.9337,4.5536,0;2.5369,7.0782,0;-1.7834,5.5153,0;-2.6824,3.0754,0;3.4987,5.9279,0;1.0587,6.8269,0;-.3712,4.9962,0;-1.271,2.5542,0;2.9795,4.5158,0;.5375,5.4156,0;5.8794,.9971,0;5.3686,-.4181,0;3.4342,1.8816,0;.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;.629,-.4348,0;.9511,1.3507,0;4.2256,3.1871,0;4.5657,4.1275,0;3.9255,3.8274,0;6.4465,3.4472,0;6.1063,2.5068,0;6.7466,2.8069,0;5.206,4.4276,0;6.1464,4.0874,0;5.8462,4.7277,0;4.7434,-1.602,0;3.9787,-2.2463,0;4.6832,-2.3065,0;2.3425,.8733,0;2.5152,-.1117,0;1.5331,2.9077,0;1.3575,.7006,0;1.5302,-.2844,0;

Duplicates DB11427_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11427_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11427_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11427_p7.sdf

Formula	C₃₂H₄₁N₂O
MW	469.69
InChIKey	OMPCVMLFFSQFIX-WQWFXIQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.13
logP	5.2889
PSA	29.08
MR	151.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.47708
PM7_Total_Energy_ev	-5145.05765
PM7_Electronic_Energy_ev	-56700.09606
PM7_Dipole_Debye	6.04762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.547
PM7_LUMO_Energy_ev	-3.29
PM7_COSMO_Area_square_ang	470.25
PM7_COSMO_Volue_cubic_ang	639.05
PM7_Electron_Affinity_ev	3.29
PM7_Ionization_Energy_ev	11.547
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-7.4185
PM7_Electronigativity_ev	7.4185
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	6.66514984255783
OPENEYE_Name	[(2~{S},3~{S})-2-benzhydrylquinuclidin-3-yl]-[(5-~{tert}-butyl-2-methoxy-phenyl)methyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)C3C(C4CCN3CC4)[NH2+]Cc5cc(ccc5OC)C(C)(C)C
Canonical_SMILES	COc1ccc(cc1C[NH2+][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/p+1/fC32H41N2O/h33H/q+1
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/p+1/t30-,31-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-2.4646,4.3807,0;2.3641,6.6091,0;-1.6978,5.0227,0;-2.2977,3.3947,0;3.0061,5.8423,0;1.3781,6.4422,0;-.7546,4.6752,0;-1.3545,3.0472,0;2.6585,4.8991,0;1.0305,5.499,0;5.3873,.9086,0;5.0454,-.0367,0;3.7557,1.4987,0;-.5781,3.6856,0;1.669,4.7227,0;4.7407,1.6715,0;3.4138,.5535,0;4.0569,-.219,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;.4589,1.4385,0;4.3956,3.6573,0;6.2764,2.977,0;5.6762,4.2575,0;4.3611,-1.9242,0;2.4289,.3808,0;1.0639,3.0806,0;5.336,3.3171,0;-.7521,2.1473,0;1.4439,.2081,0;3.7167,-1.1594,0;-2.9337,4.5536,0;2.5369,7.0782,0;-1.7834,5.5153,0;-2.6824,3.0754,0;3.4987,5.9279,0;1.0587,6.8269,0;-.3712,4.9962,0;-1.271,2.5542,0;2.9795,4.5158,0;.5375,5.4156,0;5.8794,.9971,0;5.3686,-.4181,0;3.4342,1.8816,0;.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;.629,-.4348,0;.9511,1.3507,0;4.2256,3.1871,0;4.5657,4.1275,0;3.9255,3.8274,0;6.4465,3.4472,0;6.1063,2.5068,0;6.7466,2.8069,0;5.206,4.4276,0;6.1464,4.0874,0;5.8462,4.7277,0;4.7434,-1.602,0;3.9787,-2.2463,0;4.6832,-2.3065,0;2.3425,.8733,0;2.5152,-.1117,0;1.5331,2.9077,0;1.3575,.7006,0;1.5302,-.2844,0;
Duplicates	DB11427_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11427_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11427_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11427_p7.sdf