CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15324_p0 (12385)

Formula C₂₀H₂₅N₃O₃

MW 355.44

InChIKey VGIYMYGMVXPMKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.1929

PSA 47.06

MR 106.553

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.74835

PM7_Total_Energy_ev -4236.69894

PM7_Electronic_Energy_ev -33961.26023

PM7_Dipole_Debye 3.91085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 380.78

PM7_COSMO_Volue_cubic_ang 436.09

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.317828012118387

OPENEYE_Name 1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-(methoxymethyl)-2-pyridyl]piperazine

SMILES c1ccc2c(c1)OCC(O2)CN3CCN(CC3)c4c(cccn4)COC

Canonical_SMILES COCc1cccnc1N1CCN(CC1)C[C@H]1COc2c(O1)cccc2

InChI 1/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3

InChI_3D 1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,14,15,12,13,20,19,16,8,17,9,10,11,21,23,22,26,24,25/E:(9,10)(11,12)/rA:51cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d8;;;s12;s13;;s16;;s8;s17;d7s11;s11s12s13;s14s15s20;s9s16;s10s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:6.9084,8.3365,0;5.9176,8.1642,0;-.8675,.4975,0;;7.5574,7.5684,0;5.5759,7.2239,0;-.8675,1.5027,0;.8675,.4975,0;7.2058,6.6264,0;6.2152,6.4528,0;.8675,1.5027,0;2.3858,3.3732,0;3.2488,1.8683,0;3.2577,3.8732,0;4.1207,2.3683,0;7.5057,4.9147,0;6.5151,4.7412,0;3.4634,-1.0063,0;1.7328,-.0038,0;4.997,3.8706,0;0,2.0104,0;2.3856,2.3732,0;4.1295,3.3732,0;7.8533,5.8606,0;5.8722,5.5134,0;2.5981,-.505,0;7.0792,8.8064,0;5.5966,8.5475,0;-1.3001,.2469,0;0,-.5,0;8.05,7.6541,0;5.0832,7.1383,0;-1.3012,1.7514,0;1.8933,3.2869,0;2.2157,3.8434,0;3.5687,1.484,0;2.9255,1.4868,0;2.9367,4.2566,0;3.5788,4.2565,0;4.6137,2.4517,0;4.2894,1.8976,0;7.9979,4.8267,0;7.5048,4.4147,0;6.6851,4.271,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;5.2457,3.4369,0;4.7482,4.3044,0;

Duplicates DB15324_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15324_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15324_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15324_p0.sdf

Formula	C₂₀H₂₅N₃O₃
MW	355.44
InChIKey	VGIYMYGMVXPMKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.1929
PSA	47.06
MR	106.553
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.74835
PM7_Total_Energy_ev	-4236.69894
PM7_Electronic_Energy_ev	-33961.26023
PM7_Dipole_Debye	3.91085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	380.78
PM7_COSMO_Volue_cubic_ang	436.09
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.317828012118387
OPENEYE_Name	1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-(methoxymethyl)-2-pyridyl]piperazine
SMILES	c1ccc2c(c1)OCC(O2)CN3CCN(CC3)c4c(cccn4)COC
Canonical_SMILES	COCc1cccnc1N1CCN(CC1)C[C@H]1COc2c(O1)cccc2
InChI	1/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3
InChI_3D	1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,14,15,12,13,20,19,16,8,17,9,10,11,21,23,22,26,24,25/E:(9,10)(11,12)/rA:51cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d8;;;s12;s13;;s16;;s8;s17;d7s11;s11s12s13;s14s15s20;s9s16;s10s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:6.9084,8.3365,0;5.9176,8.1642,0;-.8675,.4975,0;;7.5574,7.5684,0;5.5759,7.2239,0;-.8675,1.5027,0;.8675,.4975,0;7.2058,6.6264,0;6.2152,6.4528,0;.8675,1.5027,0;2.3858,3.3732,0;3.2488,1.8683,0;3.2577,3.8732,0;4.1207,2.3683,0;7.5057,4.9147,0;6.5151,4.7412,0;3.4634,-1.0063,0;1.7328,-.0038,0;4.997,3.8706,0;0,2.0104,0;2.3856,2.3732,0;4.1295,3.3732,0;7.8533,5.8606,0;5.8722,5.5134,0;2.5981,-.505,0;7.0792,8.8064,0;5.5966,8.5475,0;-1.3001,.2469,0;0,-.5,0;8.05,7.6541,0;5.0832,7.1383,0;-1.3012,1.7514,0;1.8933,3.2869,0;2.2157,3.8434,0;3.5687,1.484,0;2.9255,1.4868,0;2.9367,4.2566,0;3.5788,4.2565,0;4.6137,2.4517,0;4.2894,1.8976,0;7.9979,4.8267,0;7.5048,4.4147,0;6.6851,4.271,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;5.2457,3.4369,0;4.7482,4.3044,0;
Duplicates	DB15324_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15324_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15324_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15324_p0.sdf