CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01518_p0 (1720)

Formula C₂₃H₂₉NO₃

MW 367.49

InChIKey UVTBZAWTRVBTMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 3.738

PSA 38.77

MR 110.915

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.41153

PM7_Total_Energy_ev -4287.93579

PM7_Electronic_Energy_ev -35437.2917

PM7_Dipole_Debye 1.47035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev 0.07

PM7_COSMO_Area_square_ang 416.42

PM7_COSMO_Volue_cubic_ang 472.86

PM7_Electron_Affinity_ev -0.07

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -4.3635

PM7_Electronigativity_ev 4.3635

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 2.147302610804105

OPENEYE_Name ethyl 1-(2-benzyloxyethyl)-4-phenyl-piperidine-4-carboxylate

SMILES c1ccc(cc1)C2(CCN(CC2)CCOCc3ccccc3)C(=O)OCC

Canonical_SMILES CCOC(=O)C1(CCN(CC1)CCOCc1ccccc1)c1ccccc1

InChI 1/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3

InChI_3D 1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3

AuxInfo 1/0/N:19,22,2,1,5,6,3,4,9,10,7,8,14,15,16,17,21,23,20,12,11,13,18,24,25,27,26/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s11s13s14s15;;s12;;s19;s21;s16s17s21;d13;s13s22;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.4144,-2.883,0;0,9.0208,0;1.4298,-3.0585,0;2.76,-1.9446,0;.8675,8.5233,0;-.8675,8.5233,0;.7845,-2.2879,0;2.1146,-1.1739,0;.8675,7.5181,0;-.8675,7.5181,0;1.1236,-1.3417,0;0,7.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;0,6.0104,0;0,3.0104,0;-1.4227,-3.0477,0;0,4.0104,0;0,2.0104,0;-2.1086,-1.169,0;-.7807,-2.281,0;0,5.0104,0;2.7354,-3.2663,0;0,9.5208,0;1.2591,-3.5285,0;3.2526,-1.8589,0;1.3001,8.7739,0;-1.3002,8.7739,0;.2922,-2.3757,0;2.2875,-.7048,0;1.3012,7.2694,0;-1.3012,7.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;.5,6.0104,0;-.5,6.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates DB01518_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01518_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01518_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01518_p0.sdf

Formula	C₂₃H₂₉NO₃
MW	367.49
InChIKey	UVTBZAWTRVBTMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	3.738
PSA	38.77
MR	110.915
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.41153
PM7_Total_Energy_ev	-4287.93579
PM7_Electronic_Energy_ev	-35437.2917
PM7_Dipole_Debye	1.47035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	0.07
PM7_COSMO_Area_square_ang	416.42
PM7_COSMO_Volue_cubic_ang	472.86
PM7_Electron_Affinity_ev	-0.07
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-4.3635
PM7_Electronigativity_ev	4.3635
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	2.147302610804105
OPENEYE_Name	ethyl 1-(2-benzyloxyethyl)-4-phenyl-piperidine-4-carboxylate
SMILES	c1ccc(cc1)C2(CCN(CC2)CCOCc3ccccc3)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1(CCN(CC1)CCOCc1ccccc1)c1ccccc1
InChI	1/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3
InChI_3D	1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3
AuxInfo	1/0/N:19,22,2,1,5,6,3,4,9,10,7,8,14,15,16,17,21,23,20,12,11,13,18,24,25,27,26/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s11s13s14s15;;s12;;s19;s21;s16s17s21;d13;s13s22;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.4144,-2.883,0;0,9.0208,0;1.4298,-3.0585,0;2.76,-1.9446,0;.8675,8.5233,0;-.8675,8.5233,0;.7845,-2.2879,0;2.1146,-1.1739,0;.8675,7.5181,0;-.8675,7.5181,0;1.1236,-1.3417,0;0,7.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;0,6.0104,0;0,3.0104,0;-1.4227,-3.0477,0;0,4.0104,0;0,2.0104,0;-2.1086,-1.169,0;-.7807,-2.281,0;0,5.0104,0;2.7354,-3.2663,0;0,9.5208,0;1.2591,-3.5285,0;3.2526,-1.8589,0;1.3001,8.7739,0;-1.3002,8.7739,0;.2922,-2.3757,0;2.2875,-.7048,0;1.3012,7.2694,0;-1.3012,7.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;.5,6.0104,0;-.5,6.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	DB01518_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01518_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01518_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01518_p0.sdf