CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15324_p7 (12386)

Formula C₂₀H₂₆N₃O₃

MW 356.44

InChIKey VGIYMYGMVXPMKV-GJDOSANNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.4071

PSA 48.26

MR 107.516

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.43992

PM7_Total_Energy_ev -4243.80096

PM7_Electronic_Energy_ev -34521.1729

PM7_Dipole_Debye 3.33563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.471

PM7_LUMO_Energy_ev -3.953

PM7_COSMO_Area_square_ang 381.45

PM7_COSMO_Volue_cubic_ang 438.44

PM7_Electron_Affinity_ev 3.953

PM7_Ionization_Energy_ev 11.471

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -7.712

PM7_Electronigativity_ev 7.712

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 7.911006118648577

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

SMILES c1ccc2c(c1)OCC(O2)C[NH+]3CCN(CC3)c4c(cccn4)COC

Canonical_SMILES COCc1cccnc1N1CC[NH+](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/p+1/fC20H26N3O3/h22H/q+1

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/p+1/t17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.3144,9.664,0;2.6676,8.8939,0;-.8675,.4975,0;;4.3056,9.4947,0;3.0121,7.9546,0;-.8675,1.5027,0;.8675,.4975,0;4.6436,8.5477,0;3.9978,7.7768,0;.8675,1.5027,0;2.3858,3.3732,0;3.2488,1.8683,0;3.2577,3.8732,0;4.1207,2.3683,0;5.9757,7.4318,0;5.3299,6.6609,0;3.4634,-1.0063,0;1.7328,-.0038,0;4.7297,5.017,0;0,2.0104,0;2.3856,2.3732,0;4.1295,3.3732,0;5.6322,8.3792,0;4.3407,6.8373,0;2.5981,-.505,0;3.1422,10.1335,0;2.1751,8.9803,0;-1.3001,.2469,0;0,-.5,0;4.6271,9.8776,0;2.6904,7.5718,0;-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;6.4088,7.6816,0;6.2972,7.0489,0;5.7629,6.4108,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;5.1994,4.8455,0;4.26,5.1885,0;4.6214,3.284,0;

Duplicates DB15324_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15324_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15324_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15324_p7.sdf

Formula	C₂₀H₂₆N₃O₃
MW	356.44
InChIKey	VGIYMYGMVXPMKV-GJDOSANNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.4071
PSA	48.26
MR	107.516
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.43992
PM7_Total_Energy_ev	-4243.80096
PM7_Electronic_Energy_ev	-34521.1729
PM7_Dipole_Debye	3.33563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.471
PM7_LUMO_Energy_ev	-3.953
PM7_COSMO_Area_square_ang	381.45
PM7_COSMO_Volue_cubic_ang	438.44
PM7_Electron_Affinity_ev	3.953
PM7_Ionization_Energy_ev	11.471
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-7.712
PM7_Electronigativity_ev	7.712
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	7.911006118648577
OPENEYE_Name	1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-(methoxymethyl)-2-pyridyl]piperazin-1-ium
SMILES	c1ccc2c(c1)OCC(O2)C[NH+]3CCN(CC3)c4c(cccn4)COC
Canonical_SMILES	COCc1cccnc1N1CC[NH+](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/p+1/fC20H26N3O3/h22H/q+1
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/p+1/t17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.3144,9.664,0;2.6676,8.8939,0;-.8675,.4975,0;;4.3056,9.4947,0;3.0121,7.9546,0;-.8675,1.5027,0;.8675,.4975,0;4.6436,8.5477,0;3.9978,7.7768,0;.8675,1.5027,0;2.3858,3.3732,0;3.2488,1.8683,0;3.2577,3.8732,0;4.1207,2.3683,0;5.9757,7.4318,0;5.3299,6.6609,0;3.4634,-1.0063,0;1.7328,-.0038,0;4.7297,5.017,0;0,2.0104,0;2.3856,2.3732,0;4.1295,3.3732,0;5.6322,8.3792,0;4.3407,6.8373,0;2.5981,-.505,0;3.1422,10.1335,0;2.1751,8.9803,0;-1.3001,.2469,0;0,-.5,0;4.6271,9.8776,0;2.6904,7.5718,0;-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;6.4088,7.6816,0;6.2972,7.0489,0;5.7629,6.4108,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;5.1994,4.8455,0;4.26,5.1885,0;4.6214,3.284,0;
Duplicates	DB15324_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15324_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15324_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15324_p7.sdf