CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01535_p7 (1746)

Formula C₂₄H₃₁N₂O₃

MW 395.52

InChIKey YDSDEBIZUNNPOB-DENBEROGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.832

PSA 51.05

MR 120.389

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.86776

PM7_Total_Energy_ev -4618.50268

PM7_Electronic_Energy_ev -42013.71203

PM7_Dipole_Debye 6.79027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.161

PM7_LUMO_Energy_ev -3.424

PM7_COSMO_Area_square_ang 420.82

PM7_COSMO_Volue_cubic_ang 507.19

PM7_Electron_Affinity_ev 3.424

PM7_Ionization_Energy_ev 12.161

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -7.7925

PM7_Electronigativity_ev 7.7925

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 6.95010372553508

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

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)(C(=O)OC)N(c3ccccc3)C(=O)CC

Canonical_SMILES CCC(=O)N([C@@]1(CC[N@H+](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/p+1/fC24H31N2O3/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-3.7114,6.4158,0;.166,-4.874,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.8103,-4.1092,0;-.8195,-4.7042,0;-2.0798,5.8255,0;-3.4067,4.7077,0;.4655,-3.165,0;-1.1642,-3.76,0;-2.4161,4.8783,0;-.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;-1.7718,4.1135,0;-2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.2991,-1.706,0;-2.4515,-.2296,0;1.627,-.594,0;-4.0335,6.7982,0;.3374,-5.3437,0;-2.558,7.0647,0;-4.5467,5.3894,0;1.3026,-4.1963,0;-1.14,-5.088,0;-1.5878,5.9148,0;-3.5781,4.238,0;.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;-1.3894,4.4357,0;-2.1542,3.7914,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB01535_p7;DB15360_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01535_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01535_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01535_p7.sdf

Formula	C₂₄H₃₁N₂O₃
MW	395.52
InChIKey	YDSDEBIZUNNPOB-DENBEROGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.832
PSA	51.05
MR	120.389
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.86776
PM7_Total_Energy_ev	-4618.50268
PM7_Electronic_Energy_ev	-42013.71203
PM7_Dipole_Debye	6.79027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.161
PM7_LUMO_Energy_ev	-3.424
PM7_COSMO_Area_square_ang	420.82
PM7_COSMO_Volue_cubic_ang	507.19
PM7_Electron_Affinity_ev	3.424
PM7_Ionization_Energy_ev	12.161
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-7.7925
PM7_Electronigativity_ev	7.7925
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	6.95010372553508
OPENEYE_Name	methyl 1-(2-phenylethyl)-4-(~{N}-propanoylanilino)piperidin-1-ium-4-carboxylate
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)(C(=O)OC)N(c3ccccc3)C(=O)CC
Canonical_SMILES	CCC(=O)N([C@@]1(CC[N@H+](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/p+1/fC24H31N2O3/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-3.7114,6.4158,0;.166,-4.874,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.8103,-4.1092,0;-.8195,-4.7042,0;-2.0798,5.8255,0;-3.4067,4.7077,0;.4655,-3.165,0;-1.1642,-3.76,0;-2.4161,4.8783,0;-.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;-1.7718,4.1135,0;-2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.2991,-1.706,0;-2.4515,-.2296,0;1.627,-.594,0;-4.0335,6.7982,0;.3374,-5.3437,0;-2.558,7.0647,0;-4.5467,5.3894,0;1.3026,-4.1963,0;-1.14,-5.088,0;-1.5878,5.9148,0;-3.5781,4.238,0;.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;-1.3894,4.4357,0;-2.1542,3.7914,0;-3.1339,-1.6146,0;-2.3673,-2.2567,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB01535_p7;DB15360_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01535_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01535_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01535_p7.sdf