CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13713_s0_p0 (11488)

Formula C₂₀H₂₃NO

MW 293.41

InChIKey PZMAHNDJABQWGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

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 3.5

logP 3.2022

PSA 23.47

MR 93.1718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.84848

PM7_Total_Energy_ev -3247.88576

PM7_Electronic_Energy_ev -27227.50689

PM7_Dipole_Debye 3.3564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 308.3

PM7_COSMO_Volue_cubic_ang 374.64

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.742

PM7_Global_Hardness_ev 4.371

PM7_Global_Softness_ev 0.22878059940517045

PM7_Chemical_Potential_ev -4.369

PM7_Electronigativity_ev 4.369

PM7_Back_Donation_Energy_ev -1.09275

PM7_Electrophilicity_ev 2.1835004575611987

OPENEYE_Name diphenyl-[(3~{R})-quinuclidin-3-yl]methanol

SMILES c1ccc(cc1)C(c2ccccc2)(C3CN4CCC3CC4)O

Canonical_SMILES OC(c1ccccc1)(c1ccccc1)[C@H]1CN2CC[C@H]1CC2

InChI 1/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2

InChI_3D 1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2/t19-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,18,11,12,19,20,21,22/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/rA:45cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;s13s14;s17s18;s11s12s19;s15s16s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;/rC:2.832,-3.3663,0;5.8865,.987,0;3.6006,-2.7264,0;1.8916,-3.0261,0;5.2467,1.7556,0;5.5463,.0466,0;3.427,-1.7363,0;1.718,-2.036,0;4.2566,1.582,0;4.5562,-.1269,0;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;2.1826,.3376,0;-.7521,2.1473,0;2.0099,1.3226,0;2.9184,-3.8588,0;6.379,1.0734,0;4.07,-2.8986,0;1.5088,-3.3477,0;5.4188,2.225,0;5.8679,-.3362,0;3.8112,-1.4165,0;1.2479,-1.8659,0;3.9367,1.9663,0;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;2.3932,1.6436,0;

Duplicates DB13713_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13713_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13713_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13713_s0_p0.sdf

Formula	C₂₀H₂₃NO
MW	293.41
InChIKey	PZMAHNDJABQWGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
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	3.5
logP	3.2022
PSA	23.47
MR	93.1718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.84848
PM7_Total_Energy_ev	-3247.88576
PM7_Electronic_Energy_ev	-27227.50689
PM7_Dipole_Debye	3.3564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	308.3
PM7_COSMO_Volue_cubic_ang	374.64
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.742
PM7_Global_Hardness_ev	4.371
PM7_Global_Softness_ev	0.22878059940517045
PM7_Chemical_Potential_ev	-4.369
PM7_Electronigativity_ev	4.369
PM7_Back_Donation_Energy_ev	-1.09275
PM7_Electrophilicity_ev	2.1835004575611987
OPENEYE_Name	diphenyl-[(3~{R})-quinuclidin-3-yl]methanol
SMILES	c1ccc(cc1)C(c2ccccc2)(C3CN4CCC3CC4)O
Canonical_SMILES	OC(c1ccccc1)(c1ccccc1)[C@H]1CN2CC[C@H]1CC2
InChI	1/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2
InChI_3D	1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2/t19-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,18,11,12,19,20,21,22/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/rA:45cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;s13s14;s17s18;s11s12s19;s15s16s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;/rC:2.832,-3.3663,0;5.8865,.987,0;3.6006,-2.7264,0;1.8916,-3.0261,0;5.2467,1.7556,0;5.5463,.0466,0;3.427,-1.7363,0;1.718,-2.036,0;4.2566,1.582,0;4.5562,-.1269,0;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;2.1826,.3376,0;-.7521,2.1473,0;2.0099,1.3226,0;2.9184,-3.8588,0;6.379,1.0734,0;4.07,-2.8986,0;1.5088,-3.3477,0;5.4188,2.225,0;5.8679,-.3362,0;3.8112,-1.4165,0;1.2479,-1.8659,0;3.9367,1.9663,0;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;2.3932,1.6436,0;
Duplicates	DB13713_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13713_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13713_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13713_s0_p0.sdf