CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06618_p0 (5957)

Formula C₂₃H₃₂N₂O₂

MW 368.52

InChIKey UVSWWUWQVAQPJR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.3725

PSA 24.94

MR 118.843

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.33697

PM7_Total_Energy_ev -4218.71854

PM7_Electronic_Energy_ev -34497.6305

PM7_Dipole_Debye 0.86981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev 0.209

PM7_COSMO_Area_square_ang 435.14

PM7_COSMO_Volue_cubic_ang 484.81

PM7_Electron_Affinity_ev -0.209

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 8.553

PM7_Global_Hardness_ev 4.2765

PM7_Global_Softness_ev 0.233836080907284

PM7_Chemical_Potential_ev -4.0675

PM7_Electronigativity_ev 4.0675

PM7_Back_Donation_Energy_ev -1.069125

PM7_Electrophilicity_ev 1.9343570969250556

OPENEYE_Name 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine

SMILES c1ccc(cc1)CCCN2CCN(CC2)CCc3ccc(c(c3)OC)OC

Canonical_SMILES COc1cc(CCN2CCN(CC2)CCCc2ccccc2)ccc1OC

InChI 1/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3

InChI_3D 1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,21,4,5,19,6,7,20,23,22,15,16,13,14,8,9,10,11,12,25,24,26,27/E:(4,5)(7,8)(15,16)(17,18)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s13;s14;;;s9;s10;s19;s20;s21;s13s14s22;s15s16s23;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.8674,7.523,0;1.7349,7.0255,0;-.0001,7.0255,0;1.7349,6.0203,0;-.0001,6.0203,0;.0021,-3.9989,0;-.0023,-4.9989,0;1.7372,-4.0015,0;.8674,5.5126,0;.8674,-3.4976,0;.8675,-5.5028,0;1.7417,-5.0066,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.0084,-7.7489,0;2.6055,-6.5079,0;.8674,4.5126,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8598,-7.2527,0;2.607,-5.5079,0;.8674,8.023,0;2.1675,7.2761,0;-.4327,7.2761,0;2.1686,5.7716,0;-.4338,5.7716,0;-.4306,-3.7482,0;-.436,-5.2476,0;2.1698,-3.7508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.2565,-7.3148,0;.2397,-8.183,0;-.4425,-7.997,0;2.1055,-6.5071,0;3.1055,-6.5086,0;2.6048,-7.0079,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,-2.4976,0;1.3674,-2.4976,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates DB06618_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06618_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06618_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06618_p0.sdf

Formula	C₂₃H₃₂N₂O₂
MW	368.52
InChIKey	UVSWWUWQVAQPJR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.3725
PSA	24.94
MR	118.843
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.33697
PM7_Total_Energy_ev	-4218.71854
PM7_Electronic_Energy_ev	-34497.6305
PM7_Dipole_Debye	0.86981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	0.209
PM7_COSMO_Area_square_ang	435.14
PM7_COSMO_Volue_cubic_ang	484.81
PM7_Electron_Affinity_ev	-0.209
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	8.553
PM7_Global_Hardness_ev	4.2765
PM7_Global_Softness_ev	0.233836080907284
PM7_Chemical_Potential_ev	-4.0675
PM7_Electronigativity_ev	4.0675
PM7_Back_Donation_Energy_ev	-1.069125
PM7_Electrophilicity_ev	1.9343570969250556
OPENEYE_Name	1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine
SMILES	c1ccc(cc1)CCCN2CCN(CC2)CCc3ccc(c(c3)OC)OC
Canonical_SMILES	COc1cc(CCN2CCN(CC2)CCCc2ccccc2)ccc1OC
InChI	1/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3
InChI_3D	1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,21,4,5,19,6,7,20,23,22,15,16,13,14,8,9,10,11,12,25,24,26,27/E:(4,5)(7,8)(15,16)(17,18)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s13;s14;;;s9;s10;s19;s20;s21;s13s14s22;s15s16s23;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.8674,7.523,0;1.7349,7.0255,0;-.0001,7.0255,0;1.7349,6.0203,0;-.0001,6.0203,0;.0021,-3.9989,0;-.0023,-4.9989,0;1.7372,-4.0015,0;.8674,5.5126,0;.8674,-3.4976,0;.8675,-5.5028,0;1.7417,-5.0066,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.0084,-7.7489,0;2.6055,-6.5079,0;.8674,4.5126,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8598,-7.2527,0;2.607,-5.5079,0;.8674,8.023,0;2.1675,7.2761,0;-.4327,7.2761,0;2.1686,5.7716,0;-.4338,5.7716,0;-.4306,-3.7482,0;-.436,-5.2476,0;2.1698,-3.7508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.2565,-7.3148,0;.2397,-8.183,0;-.4425,-7.997,0;2.1055,-6.5071,0;3.1055,-6.5086,0;2.6048,-7.0079,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,-2.4976,0;1.3674,-2.4976,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	DB06618_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06618_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06618_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06618_p0.sdf