CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13566_s0_p0 (11326)

Formula C₂₂H₂₇NO

MW 321.46

InChIKey OXDOWGVJMITMJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 3.819

PSA 23.47

MR 103.104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.30092

PM7_Total_Energy_ev -3547.87499

PM7_Electronic_Energy_ev -32323.17262

PM7_Dipole_Debye 2.31308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.012

PM7_COSMO_Area_square_ang 325.56

PM7_COSMO_Volue_cubic_ang 417.87

PM7_Electron_Affinity_ev 0.012

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 2.2002664515023422

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

SMILES c1ccc(c(c1)C)C(c2ccccc2C)(C3CN4CCC3CC4)O

Canonical_SMILES Cc1ccccc1C(c1ccccc1C)([C@H]1CN2CC[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

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/t21-/m0/s1

AuxInfo 1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates DB13566_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13566_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13566_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13566_s0_p0.sdf

Formula	C₂₂H₂₇NO
MW	321.46
InChIKey	OXDOWGVJMITMJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	3.819
PSA	23.47
MR	103.104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.30092
PM7_Total_Energy_ev	-3547.87499
PM7_Electronic_Energy_ev	-32323.17262
PM7_Dipole_Debye	2.31308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.012
PM7_COSMO_Area_square_ang	325.56
PM7_COSMO_Volue_cubic_ang	417.87
PM7_Electron_Affinity_ev	0.012
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	2.2002664515023422
OPENEYE_Name	bis-o-tolyl-[(3~{R})-quinuclidin-3-yl]methanol
SMILES	c1ccc(c(c1)C)C(c2ccccc2C)(C3CN4CCC3CC4)O
Canonical_SMILES	Cc1ccccc1C(c1ccccc1C)([C@H]1CN2CC[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
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/t21-/m0/s1
AuxInfo	1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	DB13566_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13566_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13566_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13566_s0_p0.sdf