CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13566_s0_p7 (11327)

Formula C₂₂H₂₈NO

MW 322.47

InChIKey OXDOWGVJMITMJL-DIGAEMIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.0332

PSA 24.67

MR 104.067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.59619

PM7_Total_Energy_ev -3555.25267

PM7_Electronic_Energy_ev -32788.11238

PM7_Dipole_Debye 12.2506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.792

PM7_LUMO_Energy_ev -3.267

PM7_COSMO_Area_square_ang 326.94

PM7_COSMO_Volue_cubic_ang 420.27

PM7_Electron_Affinity_ev 3.267

PM7_Ionization_Energy_ev 11.792

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -7.5295

PM7_Electronigativity_ev 7.5295

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 6.650248709677419

OPENEYE_Name bis-o-tolyl-[(3~{R})-quinuclidin-1-ium-3-yl]methanol

SMILES c1ccc(c(c1)C)C(c2ccccc2C)(C3C[NH+]4CCC3CC4)O

Canonical_SMILES Cc1ccccc1C(c1ccccc1C)([C@H]1C[N@@H+]2CC[C@H]1CC2)O

InChI 1/C22H27NO/c1-16-7-3-5-9-19(16)22(24,20-10-6-4-8-17(20)2)21-15-23-13-11-18(21)12-14-23/h3-10,18,21,24H,11-15H2,1-2H3/p+1/fC22H28NO/h23H/q+1

InChI_3D 1S/C22H27NO/c1-16-7-3-5-9-19(16)22(24,20-10-6-4-8-17(20)2)21-15-23-13-11-18(21)12-14-23/h3-10,18,21,24H,11-15H2,1-2H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,13,14,15,16,17,9,10,18,11,12,19,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;s13s14;s17s18;s9;s10;s11s12s19;s15s16s17;s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s24;s23;/rC:2.832,-3.3663,0;5.8865,.987,0;1.8916,-3.0261,0;5.5463,.0466,0;3.6006,-2.7264,0;5.2467,1.7556,0;1.718,-2.036,0;4.5562,-.1269,0;3.427,-1.7363,0;4.2566,1.582,0;2.4848,-1.3861,0;3.9063,.6398,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;4.1955,-1.0966,0;3.137,2.927,0;2.1826,.3376,0;-.7521,2.1473,0;2.0099,1.3226,0;2.9184,-3.8588,0;6.379,1.0734,0;1.5088,-3.3476,0;5.8679,-.3362,0;4.07,-2.8986,0;5.4188,2.225,0;1.2479,-1.8659,0;4.3861,-.5971,0;.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;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;4.5154,-1.4808,0;3.8756,-.7123,0;4.5798,-.7767,0;2.7527,2.6071,0;3.5212,3.2468,0;2.8171,3.3112,0;2.3932,1.6436,0;-.7521,2.6473,0;

Duplicates DB13566_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13566_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13566_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13566_s0_p7.sdf

Formula	C₂₂H₂₈NO
MW	322.47
InChIKey	OXDOWGVJMITMJL-DIGAEMIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.0332
PSA	24.67
MR	104.067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.59619
PM7_Total_Energy_ev	-3555.25267
PM7_Electronic_Energy_ev	-32788.11238
PM7_Dipole_Debye	12.2506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.792
PM7_LUMO_Energy_ev	-3.267
PM7_COSMO_Area_square_ang	326.94
PM7_COSMO_Volue_cubic_ang	420.27
PM7_Electron_Affinity_ev	3.267
PM7_Ionization_Energy_ev	11.792
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-7.5295
PM7_Electronigativity_ev	7.5295
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	6.650248709677419
OPENEYE_Name	bis-o-tolyl-[(3~{R})-quinuclidin-1-ium-3-yl]methanol
SMILES	c1ccc(c(c1)C)C(c2ccccc2C)(C3C[NH+]4CCC3CC4)O
Canonical_SMILES	Cc1ccccc1C(c1ccccc1C)([C@H]1C[N@@H+]2CC[C@H]1CC2)O
InChI	1/C22H27NO/c1-16-7-3-5-9-19(16)22(24,20-10-6-4-8-17(20)2)21-15-23-13-11-18(21)12-14-23/h3-10,18,21,24H,11-15H2,1-2H3/p+1/fC22H28NO/h23H/q+1
InChI_3D	1S/C22H27NO/c1-16-7-3-5-9-19(16)22(24,20-10-6-4-8-17(20)2)21-15-23-13-11-18(21)12-14-23/h3-10,18,21,24H,11-15H2,1-2H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,13,14,15,16,17,9,10,18,11,12,19,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;s13s14;s17s18;s9;s10;s11s12s19;s15s16s17;s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s24;s23;/rC:2.832,-3.3663,0;5.8865,.987,0;1.8916,-3.0261,0;5.5463,.0466,0;3.6006,-2.7264,0;5.2467,1.7556,0;1.718,-2.036,0;4.5562,-.1269,0;3.427,-1.7363,0;4.2566,1.582,0;2.4848,-1.3861,0;3.9063,.6398,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;4.1955,-1.0966,0;3.137,2.927,0;2.1826,.3376,0;-.7521,2.1473,0;2.0099,1.3226,0;2.9184,-3.8588,0;6.379,1.0734,0;1.5088,-3.3476,0;5.8679,-.3362,0;4.07,-2.8986,0;5.4188,2.225,0;1.2479,-1.8659,0;4.3861,-.5971,0;.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;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;4.5154,-1.4808,0;3.8756,-.7123,0;4.5798,-.7767,0;2.7527,2.6071,0;3.5212,3.2468,0;2.8171,3.3112,0;2.3932,1.6436,0;-.7521,2.6473,0;
Duplicates	DB13566_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13566_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13566_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13566_s0_p7.sdf