CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09174_p0 (8807)

Formula C₂₅H₃₂N₂O₃

MW 408.54

InChIKey IMYHGORQCPYVBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

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 4.04

logP 3.8638

PSA 49.85

MR 124.233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.66567

PM7_Total_Energy_ev -4760.78716

PM7_Electronic_Energy_ev -44604.03504

PM7_Dipole_Debye 4.14195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 422.51

PM7_COSMO_Volue_cubic_ang 520.73

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 2.328808872502379

OPENEYE_Name methyl (1~{S},3~{R},4~{S})-3-methyl-1-(2-phenylethyl)-4-(~{N}-propanoylanilino)piperidine-4-carboxylate

SMILES c1ccc(cc1)CCN2CCC(C(C2)C)(C(=O)OC)N(c3ccccc3)C(=O)CC

Canonical_SMILES CCC(=O)N([C@]1(CCN(C[C@H]1C)CCc1ccccc1)C(=O)OC)c1ccccc1

InChI 1/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3

InChI_3D 1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1

AuxInfo 1/0/N:21,20,22,24,1,2,3,4,5,6,7,8,9,10,23,15,25,16,17,18,11,12,14,13,19,26,27,29,28,30/E:(7,8)(9,10)(11,12)(13,14)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;;s17;s13s15s18;s18;;;s11;s14s21;s23;s16s17s25;s12s14s19;d13;d14;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/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;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-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;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-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 DB09174_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09174_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09174_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09174_p0.sdf

Formula	C₂₅H₃₂N₂O₃
MW	408.54
InChIKey	IMYHGORQCPYVBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
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	4.04
logP	3.8638
PSA	49.85
MR	124.233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.66567
PM7_Total_Energy_ev	-4760.78716
PM7_Electronic_Energy_ev	-44604.03504
PM7_Dipole_Debye	4.14195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	422.51
PM7_COSMO_Volue_cubic_ang	520.73
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	2.328808872502379
OPENEYE_Name	methyl (1~{S},3~{R},4~{S})-3-methyl-1-(2-phenylethyl)-4-(~{N}-propanoylanilino)piperidine-4-carboxylate
SMILES	c1ccc(cc1)CCN2CCC(C(C2)C)(C(=O)OC)N(c3ccccc3)C(=O)CC
Canonical_SMILES	CCC(=O)N([C@]1(CCN(C[C@H]1C)CCc1ccccc1)C(=O)OC)c1ccccc1
InChI	1/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3
InChI_3D	1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1
AuxInfo	1/0/N:21,20,22,24,1,2,3,4,5,6,7,8,9,10,23,15,25,16,17,18,11,12,14,13,19,26,27,29,28,30/E:(7,8)(9,10)(11,12)(13,14)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;;s17;s13s15s18;s18;;;s11;s14s21;s23;s16s17s25;s12s14s19;d13;d14;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/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;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-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;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-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	DB09174_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09174_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09174_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09174_p0.sdf