CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13713_s0_p7 (11489)

Formula C₂₀H₂₄NO

MW 294.42

InChIKey PZMAHNDJABQWGS-YPIOZKOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

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 3.5

logP 3.4164

PSA 24.67

MR 94.1345

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.54607

PM7_Total_Energy_ev -3255.27534

PM7_Electronic_Energy_ev -27671.65531

PM7_Dipole_Debye 11.28361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.179

PM7_LUMO_Energy_ev -3.302

PM7_COSMO_Area_square_ang 310.87

PM7_COSMO_Volue_cubic_ang 377.86

PM7_Electron_Affinity_ev 3.302

PM7_Ionization_Energy_ev 12.179

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -7.7405

PM7_Electronigativity_ev 7.7405

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 6.749503238706771

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

SMILES c1ccc(cc1)C(c2ccccc2)(C3C[NH+]4CCC3CC4)O

Canonical_SMILES OC(c1ccccc1)(c1ccccc1)[C@H]1C[N@@H+]2CC[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/p+1/fC20H24NO/h21H/q+1

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/p+1/t19-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-.7521,2.6473,0;

Duplicates DB13713_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13713_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13713_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13713_s0_p7.sdf

Formula	C₂₀H₂₄NO
MW	294.42
InChIKey	PZMAHNDJABQWGS-YPIOZKOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
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	3.5
logP	3.4164
PSA	24.67
MR	94.1345
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.54607
PM7_Total_Energy_ev	-3255.27534
PM7_Electronic_Energy_ev	-27671.65531
PM7_Dipole_Debye	11.28361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.179
PM7_LUMO_Energy_ev	-3.302
PM7_COSMO_Area_square_ang	310.87
PM7_COSMO_Volue_cubic_ang	377.86
PM7_Electron_Affinity_ev	3.302
PM7_Ionization_Energy_ev	12.179
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-7.7405
PM7_Electronigativity_ev	7.7405
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	6.749503238706771
OPENEYE_Name	diphenyl-[(3~{R})-quinuclidin-1-ium-3-yl]methanol
SMILES	c1ccc(cc1)C(c2ccccc2)(C3C[NH+]4CCC3CC4)O
Canonical_SMILES	OC(c1ccccc1)(c1ccccc1)[C@H]1C[N@@H+]2CC[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/p+1/fC20H24NO/h21H/q+1
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/p+1/t19-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-.7521,2.6473,0;
Duplicates	DB13713_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13713_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13713_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13713_s0_p7.sdf