CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01535_p0 (1745)

Formula C₂₄H₃₀N₂O₃

MW 394.51

InChIKey YDSDEBIZUNNPOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.6178

PSA 49.85

MR 119.426

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.18656

PM7_Total_Energy_ev -4610.95846

PM7_Electronic_Energy_ev -41501.92946

PM7_Dipole_Debye 4.12514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 419.63

PM7_COSMO_Volue_cubic_ang 503.17

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -4.473

PM7_Electronigativity_ev 4.473

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 2.3700223880597013

OPENEYE_Name methyl 1-(2-phenylethyl)-4-(~{N}-propanoylanilino)piperidine-4-carboxylate

SMILES c1ccc(cc1)CCN2CCC(CC2)(C(=O)OC)N(c3ccccc3)C(=O)CC

Canonical_SMILES CCC(=O)N(C1(CCN(CC1)CCc1ccccc1)C(=O)OC)c1ccccc1

InChI 1/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3

InChI_3D 1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3

AuxInfo 1/0/N:20,21,23,1,2,3,4,5,6,7,8,9,10,22,15,16,24,17,18,11,12,14,13,19,25,26,28,27,29/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s15;s16;s13s15s16;;;s11;s14s20;s22;s17s18s24;s12s14s19;d13;d14;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:0,7.0208,0;.166,-4.874,0;.8675,6.5233,0;-.8675,6.5233,0;.8103,-4.1092,0;-.8195,-4.7042,0;.8675,5.5181,0;-.8675,5.5181,0;.4655,-3.165,0;-1.1642,-3.76,0;0,5.0104,0;-.5235,-2.9855,0;.642,-.7667,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.3926,-2.7023,0;2.2691,-1.3606,0;0,4.0104,0;-2.7506,-1.9356,0;0,3.0104,0;0,2.0104,0;-1.1236,-1.3417,0;.2991,-1.706,0;-2.4515,-.2296,0;1.627,-.594,0;0,7.5208,0;.3374,-5.3437,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3026,-4.1963,0;-1.14,-5.088,0;1.3012,5.2694,0;-1.3012,5.2694,0;.7877,-2.7826,0;-1.657,-3.6751,0;-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;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;2.6524,-1.0396,0;2.5901,-1.744,0;1.8857,-1.6817,0;.5,4.0104,0;-.5,4.0104,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB01535_p0;DB15360_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01535_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01535_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01535_p0.sdf

Formula	C₂₄H₃₀N₂O₃
MW	394.51
InChIKey	YDSDEBIZUNNPOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.6178
PSA	49.85
MR	119.426
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.18656
PM7_Total_Energy_ev	-4610.95846
PM7_Electronic_Energy_ev	-41501.92946
PM7_Dipole_Debye	4.12514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	419.63
PM7_COSMO_Volue_cubic_ang	503.17
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-4.473
PM7_Electronigativity_ev	4.473
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	2.3700223880597013
OPENEYE_Name	methyl 1-(2-phenylethyl)-4-(~{N}-propanoylanilino)piperidine-4-carboxylate
SMILES	c1ccc(cc1)CCN2CCC(CC2)(C(=O)OC)N(c3ccccc3)C(=O)CC
Canonical_SMILES	CCC(=O)N(C1(CCN(CC1)CCc1ccccc1)C(=O)OC)c1ccccc1
InChI	1/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
InChI_3D	1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
AuxInfo	1/0/N:20,21,23,1,2,3,4,5,6,7,8,9,10,22,15,16,24,17,18,11,12,14,13,19,25,26,28,27,29/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s15;s16;s13s15s16;;;s11;s14s20;s22;s17s18s24;s12s14s19;d13;d14;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:0,7.0208,0;.166,-4.874,0;.8675,6.5233,0;-.8675,6.5233,0;.8103,-4.1092,0;-.8195,-4.7042,0;.8675,5.5181,0;-.8675,5.5181,0;.4655,-3.165,0;-1.1642,-3.76,0;0,5.0104,0;-.5235,-2.9855,0;.642,-.7667,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.3926,-2.7023,0;2.2691,-1.3606,0;0,4.0104,0;-2.7506,-1.9356,0;0,3.0104,0;0,2.0104,0;-1.1236,-1.3417,0;.2991,-1.706,0;-2.4515,-.2296,0;1.627,-.594,0;0,7.5208,0;.3374,-5.3437,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3026,-4.1963,0;-1.14,-5.088,0;1.3012,5.2694,0;-1.3012,5.2694,0;.7877,-2.7826,0;-1.657,-3.6751,0;-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;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;2.6524,-1.0396,0;2.5901,-1.744,0;1.8857,-1.6817,0;.5,4.0104,0;-.5,4.0104,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB01535_p0;DB15360_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01535_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01535_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01535_p0.sdf