CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13678_p0 (11457)

Formula C₂₀H₃₅NO₂

MW 321.5

InChIKey MNSQDVCVWNXBFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 4.4842

PSA 29.54

MR 99.748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.41

PM7_Total_Energy_ev -3707.16879

PM7_Electronic_Energy_ev -33809.63385

PM7_Dipole_Debye 2.42798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev 1.378

PM7_COSMO_Area_square_ang 346.04

PM7_COSMO_Volue_cubic_ang 444.06

PM7_Electron_Affinity_ev -1.378

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 9.975

PM7_Global_Hardness_ev 4.9875

PM7_Global_Softness_ev 0.20050125313283207

PM7_Chemical_Potential_ev -3.6095

PM7_Electronigativity_ev 3.6095

PM7_Back_Donation_Energy_ev -1.246875

PM7_Electrophilicity_ev 1.3061143107769424

OPENEYE_Name 2-(1-piperidyl)ethyl 1-cyclohexylcyclohexanecarboxylate

SMILES C(=O)(C1(CCCCC1)C2CCCCC2)OCCN3CCCCC3

Canonical_SMILES O=C(C1(CCCCC1)C1CCCCC1)OCCN1CCCCC1

InChI 1/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2

InChI_3D 1S/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2

AuxInfo 1/0/N:2,3,8,4,5,6,7,9,10,11,12,13,14,15,16,19,20,17,1,18,21,22,23/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:58nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;;s8;s8;s4;s5;s6;s7;s9;s10;s11s12;s1s13s14s17;;s19;s15s16s19;d1;s1s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s20;s20;/rC:-.866,5.5104,0;-3.8859,5.4258,0;.4293,8.7979,0;-2.9019,5.2473,0;-4.2288,6.3652,0;.7722,7.8585,0;-.5547,8.9764,0;;-.8675,.4975,0;.8675,.4975,0;-2.2543,6.0161,0;-3.5812,7.1339,0;.1245,7.0898,0;-1.2024,8.2076,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5906,6.9633,0;-.866,7.2604,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;-1.7321,5.0104,0;0,5.0104,0;-4.3784,5.3395,0;-3.8874,4.9258,0;.4307,9.2979,0;.9218,8.8842,0;-3.0748,4.7782,0;-2.4696,4.9961,0;-4.5498,6.7485,0;-4.6618,6.1152,0;1.2052,8.1085,0;1.0932,7.4752,0;-.987,9.2276,0;-.3819,9.4455,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.9344,5.6318,0;-1.8198,6.2635,0;-3.4111,7.6041,0;-4.0142,7.3839,0;.5575,6.8398,0;-.0456,6.6196,0;-1.6368,7.9602,0;-1.5222,8.5919,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.5906,7.4633,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates DB13678_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13678_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13678_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13678_p0.sdf

Formula	C₂₀H₃₅NO₂
MW	321.5
InChIKey	MNSQDVCVWNXBFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	4.4842
PSA	29.54
MR	99.748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.41
PM7_Total_Energy_ev	-3707.16879
PM7_Electronic_Energy_ev	-33809.63385
PM7_Dipole_Debye	2.42798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	1.378
PM7_COSMO_Area_square_ang	346.04
PM7_COSMO_Volue_cubic_ang	444.06
PM7_Electron_Affinity_ev	-1.378
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	9.975
PM7_Global_Hardness_ev	4.9875
PM7_Global_Softness_ev	0.20050125313283207
PM7_Chemical_Potential_ev	-3.6095
PM7_Electronigativity_ev	3.6095
PM7_Back_Donation_Energy_ev	-1.246875
PM7_Electrophilicity_ev	1.3061143107769424
OPENEYE_Name	2-(1-piperidyl)ethyl 1-cyclohexylcyclohexanecarboxylate
SMILES	C(=O)(C1(CCCCC1)C2CCCCC2)OCCN3CCCCC3
Canonical_SMILES	O=C(C1(CCCCC1)C1CCCCC1)OCCN1CCCCC1
InChI	1/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2
InChI_3D	1S/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2
AuxInfo	1/0/N:2,3,8,4,5,6,7,9,10,11,12,13,14,15,16,19,20,17,1,18,21,22,23/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:58nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;;s8;s8;s4;s5;s6;s7;s9;s10;s11s12;s1s13s14s17;;s19;s15s16s19;d1;s1s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s20;s20;/rC:-.866,5.5104,0;-3.8859,5.4258,0;.4293,8.7979,0;-2.9019,5.2473,0;-4.2288,6.3652,0;.7722,7.8585,0;-.5547,8.9764,0;;-.8675,.4975,0;.8675,.4975,0;-2.2543,6.0161,0;-3.5812,7.1339,0;.1245,7.0898,0;-1.2024,8.2076,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5906,6.9633,0;-.866,7.2604,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;-1.7321,5.0104,0;0,5.0104,0;-4.3784,5.3395,0;-3.8874,4.9258,0;.4307,9.2979,0;.9218,8.8842,0;-3.0748,4.7782,0;-2.4696,4.9961,0;-4.5498,6.7485,0;-4.6618,6.1152,0;1.2052,8.1085,0;1.0932,7.4752,0;-.987,9.2276,0;-.3819,9.4455,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.9344,5.6318,0;-1.8198,6.2635,0;-3.4111,7.6041,0;-4.0142,7.3839,0;.5575,6.8398,0;-.0456,6.6196,0;-1.6368,7.9602,0;-1.5222,8.5919,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.5906,7.4633,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	DB13678_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13678_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13678_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13678_p0.sdf