CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16287_s0_p0 (12973)

Formula C₂₀H₂₉NO₂

MW 315.45

InChIKey GTKRIWMDLNOSLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.1131

PSA 32.7

MR 96.4978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.0893

PM7_Total_Energy_ev -3624.90609

PM7_Electronic_Energy_ev -31348.82826

PM7_Dipole_Debye 1.7309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev 0.31

PM7_COSMO_Area_square_ang 336.29

PM7_COSMO_Volue_cubic_ang 413.28

PM7_Electron_Affinity_ev -0.31

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 9.224

PM7_Global_Hardness_ev 4.612

PM7_Global_Softness_ev 0.2168256721595837

PM7_Chemical_Potential_ev -4.302

PM7_Electronigativity_ev 4.302

PM7_Back_Donation_Energy_ev -1.153

PM7_Electrophilicity_ev 2.006418473547268

OPENEYE_Name (1~{S})-1-cyclopentyl-1-phenyl-2-[(3~{R})-quinuclidin-3-yl]oxy-ethanol

SMILES c1ccc(cc1)C(C2CCCC2)(COC3CN4CCC3CC4)O

Canonical_SMILES O[C@](c1ccccc1)(C1CCCC1)CO[C@H]1CN2CC[C@H]1CC2

InChI 1/C20H29NO2/c22-20(18-8-4-5-9-18,17-6-2-1-3-7-17)15-23-19-14-21-12-10-16(19)11-13-21/h1-3,6-7,16,18-19,22H,4-5,8-15H2

InChI_3D 1S/C20H29NO2/c22-20(18-8-4-5-9-18,17-6-2-1-3-7-17)15-23-19-14-21-12-10-16(19)11-13-21/h1-3,6-7,16,18-19,22H,4-5,8-15H2/t19-,20+/m0/s1

AuxInfo 1/0/N:1,2,3,7,8,4,5,9,10,11,12,13,14,15,19,16,6,17,18,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:52cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;;;s11;s12;;s11s12;s9s10;s15s16;;s6s17s19;s13s14s15;s20;s18s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s22;/rC:-1.8014,-4.7702,0;-1.0385,-5.4167,0;-1.6287,-3.7852,0;-.0932,-5.0748,0;-.6835,-3.4432,0;.0891,-4.0863,0;3.9226,-5.4202,0;3.4521,-6.3045,0;3.2288,-4.6981,0;2.4633,-6.1279,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;2.33,-5.1365,0;.4589,.0354,0;1.3945,-2.5506,0;1.7347,-3.4909,0;-.7521,2.1473,0;2.675,-3.1507,0;1.0543,-1.6102,0;-2.2716,-4.9403,0;-1.127,-5.9088,0;-2.0116,-3.4636,0;.2882,-5.398,0;-.5972,-2.9508,0;4.3368,-5.7002,0;4.2447,-5.0377,0;3.3135,-6.7849,0;3.9155,-6.4922,0;3.6233,-4.3909,0;2.9642,-4.2738,0;1.9635,-6.143,0;2.4267,-6.6265,0;.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;1.8444,-5.2556,0;.9514,.1217,0;1.8646,-2.3805,0;.9243,-2.7207,0;2.7628,-2.6585,0;

Duplicates DB16287_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16287_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16287_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16287_s0_p0.sdf

Formula	C₂₀H₂₉NO₂
MW	315.45
InChIKey	GTKRIWMDLNOSLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.1131
PSA	32.7
MR	96.4978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.0893
PM7_Total_Energy_ev	-3624.90609
PM7_Electronic_Energy_ev	-31348.82826
PM7_Dipole_Debye	1.7309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	0.31
PM7_COSMO_Area_square_ang	336.29
PM7_COSMO_Volue_cubic_ang	413.28
PM7_Electron_Affinity_ev	-0.31
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	9.224
PM7_Global_Hardness_ev	4.612
PM7_Global_Softness_ev	0.2168256721595837
PM7_Chemical_Potential_ev	-4.302
PM7_Electronigativity_ev	4.302
PM7_Back_Donation_Energy_ev	-1.153
PM7_Electrophilicity_ev	2.006418473547268
OPENEYE_Name	(1~{S})-1-cyclopentyl-1-phenyl-2-[(3~{R})-quinuclidin-3-yl]oxy-ethanol
SMILES	c1ccc(cc1)C(C2CCCC2)(COC3CN4CCC3CC4)O
Canonical_SMILES	O[C@](c1ccccc1)(C1CCCC1)CO[C@H]1CN2CC[C@H]1CC2
InChI	1/C20H29NO2/c22-20(18-8-4-5-9-18,17-6-2-1-3-7-17)15-23-19-14-21-12-10-16(19)11-13-21/h1-3,6-7,16,18-19,22H,4-5,8-15H2
InChI_3D	1S/C20H29NO2/c22-20(18-8-4-5-9-18,17-6-2-1-3-7-17)15-23-19-14-21-12-10-16(19)11-13-21/h1-3,6-7,16,18-19,22H,4-5,8-15H2/t19-,20+/m0/s1
AuxInfo	1/0/N:1,2,3,7,8,4,5,9,10,11,12,13,14,15,19,16,6,17,18,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:52cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;;;s11;s12;;s11s12;s9s10;s15s16;;s6s17s19;s13s14s15;s20;s18s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s22;/rC:-1.8014,-4.7702,0;-1.0385,-5.4167,0;-1.6287,-3.7852,0;-.0932,-5.0748,0;-.6835,-3.4432,0;.0891,-4.0863,0;3.9226,-5.4202,0;3.4521,-6.3045,0;3.2288,-4.6981,0;2.4633,-6.1279,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;2.33,-5.1365,0;.4589,.0354,0;1.3945,-2.5506,0;1.7347,-3.4909,0;-.7521,2.1473,0;2.675,-3.1507,0;1.0543,-1.6102,0;-2.2716,-4.9403,0;-1.127,-5.9088,0;-2.0116,-3.4636,0;.2882,-5.398,0;-.5972,-2.9508,0;4.3368,-5.7002,0;4.2447,-5.0377,0;3.3135,-6.7849,0;3.9155,-6.4922,0;3.6233,-4.3909,0;2.9642,-4.2738,0;1.9635,-6.143,0;2.4267,-6.6265,0;.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;1.8444,-5.2556,0;.9514,.1217,0;1.8646,-2.3805,0;.9243,-2.7207,0;2.7628,-2.6585,0;
Duplicates	DB16287_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16287_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16287_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16287_s0_p0.sdf