CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00913_p0 (1057)

Formula C₂₂H₂₈N₂O₂

MW 352.48

InChIKey LKYQLAWMNBFNJT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.9273

PSA 55.56

MR 109.427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.39322

PM7_Total_Energy_ev -4043.21517

PM7_Electronic_Energy_ev -33738.03754

PM7_Dipole_Debye 2.47427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.227

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 395.97

PM7_COSMO_Volue_cubic_ang 454.23

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.227

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -4.049

PM7_Electronigativity_ev 4.049

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 1.9619915031115367

OPENEYE_Name ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenyl-piperidine-4-carboxylate

SMILES c1ccc(cc1)C2(CCN(CC2)CCc3ccc(cc3)N)C(=O)OCC

Canonical_SMILES CCOC(=O)C1(CCN(CC1)CCc1ccc(cc1)N)c1ccccc1

InChI 1/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3

InChI_3D 1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3

AuxInfo 1/0/N:19,22,1,2,3,4,5,6,7,8,9,20,14,15,21,16,17,11,10,12,13,18,24,23,25,26/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s10s13s14s15;;s11;s20;s19;s16s17s21;s12;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;.8675,5.5079,0;-.8675,5.5079,0;.8675,6.5131,0;-.8675,6.5131,0;1.1236,-1.3417,0;0,5.0104,0;0,7.0208,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;0,4.0104,0;0,3.0104,0;-1.4227,-3.0477,0;0,2.0104,0;0,8.0208,0;-2.1086,-1.169,0;-.7807,-2.281,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;1.3001,5.2573,0;-1.3002,5.2573,0;1.3012,6.7618,0;-1.3012,6.7618,0;-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;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;.433,8.2708,0;-.433,8.2708,0;

Duplicates DB00913_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00913_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00913_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00913_p0.sdf

Formula	C₂₂H₂₈N₂O₂
MW	352.48
InChIKey	LKYQLAWMNBFNJT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.9273
PSA	55.56
MR	109.427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.39322
PM7_Total_Energy_ev	-4043.21517
PM7_Electronic_Energy_ev	-33738.03754
PM7_Dipole_Debye	2.47427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.227
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	395.97
PM7_COSMO_Volue_cubic_ang	454.23
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.227
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-4.049
PM7_Electronigativity_ev	4.049
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	1.9619915031115367
OPENEYE_Name	ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenyl-piperidine-4-carboxylate
SMILES	c1ccc(cc1)C2(CCN(CC2)CCc3ccc(cc3)N)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1(CCN(CC1)CCc1ccc(cc1)N)c1ccccc1
InChI	1/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
InChI_3D	1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
AuxInfo	1/0/N:19,22,1,2,3,4,5,6,7,8,9,20,14,15,21,16,17,11,10,12,13,18,24,23,25,26/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s10s13s14s15;;s11;s20;s19;s16s17s21;s12;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;.8675,5.5079,0;-.8675,5.5079,0;.8675,6.5131,0;-.8675,6.5131,0;1.1236,-1.3417,0;0,5.0104,0;0,7.0208,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;0,4.0104,0;0,3.0104,0;-1.4227,-3.0477,0;0,2.0104,0;0,8.0208,0;-2.1086,-1.169,0;-.7807,-2.281,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;1.3001,5.2573,0;-1.3002,5.2573,0;1.3012,6.7618,0;-1.3012,6.7618,0;-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;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;.433,8.2708,0;-.433,8.2708,0;
Duplicates	DB00913_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00913_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00913_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00913_p0.sdf