CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05339_m2_p7 (5401)

Formula C₁₉H₂₂NO₅

MW 344.39

InChIKey MEEQBDCQPIZMLY-ROKGVXJGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 1.5876

PSA 62.76

MR 92.6754

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.25382

PM7_Total_Energy_ev -4284.95781

PM7_Electronic_Energy_ev -34106.11462

PM7_Dipole_Debye 12.8924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.068

PM7_LUMO_Energy_ev -3.717

PM7_COSMO_Area_square_ang 341.5

PM7_COSMO_Volue_cubic_ang 407.68

PM7_Electron_Affinity_ev 3.717

PM7_Ionization_Energy_ev 11.068

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -7.3925

PM7_Electronigativity_ev 7.3925

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 7.434234287851993

OPENEYE_Name 3-(1,3-benzodioxol-5-yloxy)propyl-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ammonium

SMILES c1ccc2c(c1)OCC(O2)C[NH2+]CCCOc3ccc4c(c3)OCO4

Canonical_SMILES C([NH2+]C[C@H]1COc2c(O1)cccc2)CCOc1ccc2c(c1)OCO2

InChI 1/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2/p+1/fC19H22NO5/h20H/q+1

InChI_3D 1S/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2/p+1/t15-/m0/s1

AuxInfo 1/1/N:1,2,17,3,4,6,5,18,19,7,16,13,14,12,15,8,9,10,11,20,25,21,22,23,24/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5;d4s8;s7d9;s6d7;;;s13;s15;;s17;s17;s16s18;s8s13;s9s14;s11s14;s10s15;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;4.8351,-9.8321,0;5.4786,-9.0593,0;4.1509,-7.9405,0;1.7358,0,0;3.8461,-9.6498,0;1.7371,-1.0057,0;3.5035,-8.7027,0;5.1365,-8.1134,0;3.4735,.0022,0;2.2174,-9.7034,0;3.4748,-1.0035,0;4.0724,-2.6483,0;5.0968,-5.468,0;4.7553,-4.5281,0;5.4382,-6.4079,0;4.4138,-3.5882,0;2.6012,.5067,0;3.0512,-10.268,0;2.497,-8.7358,0;2.6038,-1.5046,0;5.7797,-7.3478,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;5.0052,-10.3023,0;5.9711,-9.1456,0;3.9811,-7.4702,0;3.6445,.472,0;3.966,-.0843,0;1.9818,-10.1444,0;1.7542,-9.5152,0;3.9672,-.9165,0;4.5423,-2.4776,0;3.6024,-2.819,0;5.5667,-5.2973,0;4.6268,-5.6387,0;4.2854,-4.6988,0;5.2253,-4.3574,0;5.9082,-6.2372,0;4.9683,-6.5786,0;4.8838,-3.4175,0;3.9439,-3.7589,0;

Duplicates DB05339_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05339_m2_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05339_m2_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05339_m2_p7.sdf

Formula	C₁₉H₂₂NO₅
MW	344.39
InChIKey	MEEQBDCQPIZMLY-ROKGVXJGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	1.5876
PSA	62.76
MR	92.6754
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.25382
PM7_Total_Energy_ev	-4284.95781
PM7_Electronic_Energy_ev	-34106.11462
PM7_Dipole_Debye	12.8924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.068
PM7_LUMO_Energy_ev	-3.717
PM7_COSMO_Area_square_ang	341.5
PM7_COSMO_Volue_cubic_ang	407.68
PM7_Electron_Affinity_ev	3.717
PM7_Ionization_Energy_ev	11.068
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-7.3925
PM7_Electronigativity_ev	7.3925
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	7.434234287851993
OPENEYE_Name	3-(1,3-benzodioxol-5-yloxy)propyl-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ammonium
SMILES	c1ccc2c(c1)OCC(O2)C[NH2+]CCCOc3ccc4c(c3)OCO4
Canonical_SMILES	C([NH2+]C[C@H]1COc2c(O1)cccc2)CCOc1ccc2c(c1)OCO2
InChI	1/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2/p+1/fC19H22NO5/h20H/q+1
InChI_3D	1S/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2/p+1/t15-/m0/s1
AuxInfo	1/1/N:1,2,17,3,4,6,5,18,19,7,16,13,14,12,15,8,9,10,11,20,25,21,22,23,24/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5;d4s8;s7d9;s6d7;;;s13;s15;;s17;s17;s16s18;s8s13;s9s14;s11s14;s10s15;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;4.8351,-9.8321,0;5.4786,-9.0593,0;4.1509,-7.9405,0;1.7358,0,0;3.8461,-9.6498,0;1.7371,-1.0057,0;3.5035,-8.7027,0;5.1365,-8.1134,0;3.4735,.0022,0;2.2174,-9.7034,0;3.4748,-1.0035,0;4.0724,-2.6483,0;5.0968,-5.468,0;4.7553,-4.5281,0;5.4382,-6.4079,0;4.4138,-3.5882,0;2.6012,.5067,0;3.0512,-10.268,0;2.497,-8.7358,0;2.6038,-1.5046,0;5.7797,-7.3478,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;5.0052,-10.3023,0;5.9711,-9.1456,0;3.9811,-7.4702,0;3.6445,.472,0;3.966,-.0843,0;1.9818,-10.1444,0;1.7542,-9.5152,0;3.9672,-.9165,0;4.5423,-2.4776,0;3.6024,-2.819,0;5.5667,-5.2973,0;4.6268,-5.6387,0;4.2854,-4.6988,0;5.2253,-4.3574,0;5.9082,-6.2372,0;4.9683,-6.5786,0;4.8838,-3.4175,0;3.9439,-3.7589,0;
Duplicates	DB05339_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05339_m2_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05339_m2_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05339_m2_p7.sdf