CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07011_p7 (6353)

Formula C₂₂H₂₄N₃O₃

MW 378.45

InChIKey HHOPJGKEAIIIDF-XMBQGSNNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.7965

PSA 49.95

MR 110.301

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.16519

PM7_Total_Energy_ev -4461.92729

PM7_Electronic_Energy_ev -36356.68405

PM7_Dipole_Debye 16.5016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.253

PM7_LUMO_Energy_ev -4.078

PM7_COSMO_Area_square_ang 398.26

PM7_COSMO_Volue_cubic_ang 452.63

PM7_Electron_Affinity_ev 4.078

PM7_Ionization_Energy_ev 11.253

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -7.6655

PM7_Electronigativity_ev 7.6655

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 8.189531742160279

OPENEYE_Name (1~{S},3~{S})-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)piperidin-1-ium

SMILES c1cc2c(cc1C[NH+]3CCCC(C3)Oc4ccc(cc4)n5ccnc5)OCO2

Canonical_SMILES C1Oc2c(O1)cc(cc2)C[N@@H+]1CCC[C@@H](C1)Oc1ccc(cc1)n1cncc1

InChI 1/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/p+1/fC22H24N3O3/h24H/q+1

InChI_3D 1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/p+1/t20-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,5,6,4,8,18,9,7,22,19,10,20,11,12,15,21,13,14,23,25,24,26,27,28/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d8;;s1d7;s2d3;s4;s7d13;s5d6;;s16;s16;;;s17s19;s11;s8d10;s9s10s12;s18s19s22;s13s20;s14s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s25;/rC:-2.7622,3.9383,0;3.5395,-1.6838,0;4.8697,-.5699,0;-3.4136,4.7046,0;2.8941,-.9132,0;4.2243,.2008,0;-1.4327,5.055,0;5.7703,-3.78,0;4.925,-3.2457,0;6.1683,-2.2077,0;-1.7718,4.1135,0;4.524,-1.5083,0;-3.0646,5.6478,0;-2.0729,5.8232,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.8387,7.2616,0;.8675,.4975,0;-1.1275,3.3488,0;6.539,-3.1382,0;5.1661,-2.2749,0;0,2.0104,0;-3.5377,6.5368,0;-1.9333,6.8206,0;2.5912,.7997,0;-2.9316,3.4679,0;3.3687,-2.1537,0;5.3623,-.4842,0;-3.9059,4.6175,0;2.4019,-1.001,0;4.3972,.67,0;-.9403,5.1418,0;5.8033,-4.2789,0;4.461,-3.432,0;6.4348,-1.7847,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.2329,7.5692,0;-2.574,7.6858,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB07011_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07011_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07011_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07011_p7.sdf

Formula	C₂₂H₂₄N₃O₃
MW	378.45
InChIKey	HHOPJGKEAIIIDF-XMBQGSNNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.7965
PSA	49.95
MR	110.301
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.16519
PM7_Total_Energy_ev	-4461.92729
PM7_Electronic_Energy_ev	-36356.68405
PM7_Dipole_Debye	16.5016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.253
PM7_LUMO_Energy_ev	-4.078
PM7_COSMO_Area_square_ang	398.26
PM7_COSMO_Volue_cubic_ang	452.63
PM7_Electron_Affinity_ev	4.078
PM7_Ionization_Energy_ev	11.253
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-7.6655
PM7_Electronigativity_ev	7.6655
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	8.189531742160279
OPENEYE_Name	(1~{S},3~{S})-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)piperidin-1-ium
SMILES	c1cc2c(cc1C[NH+]3CCCC(C3)Oc4ccc(cc4)n5ccnc5)OCO2
Canonical_SMILES	C1Oc2c(O1)cc(cc2)C[N@@H+]1CCC[C@@H](C1)Oc1ccc(cc1)n1cncc1
InChI	1/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/p+1/fC22H24N3O3/h24H/q+1
InChI_3D	1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/p+1/t20-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,5,6,4,8,18,9,7,22,19,10,20,11,12,15,21,13,14,23,25,24,26,27,28/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d8;;s1d7;s2d3;s4;s7d13;s5d6;;s16;s16;;;s17s19;s11;s8d10;s9s10s12;s18s19s22;s13s20;s14s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s25;/rC:-2.7622,3.9383,0;3.5395,-1.6838,0;4.8697,-.5699,0;-3.4136,4.7046,0;2.8941,-.9132,0;4.2243,.2008,0;-1.4327,5.055,0;5.7703,-3.78,0;4.925,-3.2457,0;6.1683,-2.2077,0;-1.7718,4.1135,0;4.524,-1.5083,0;-3.0646,5.6478,0;-2.0729,5.8232,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.8387,7.2616,0;.8675,.4975,0;-1.1275,3.3488,0;6.539,-3.1382,0;5.1661,-2.2749,0;0,2.0104,0;-3.5377,6.5368,0;-1.9333,6.8206,0;2.5912,.7997,0;-2.9316,3.4679,0;3.3687,-2.1537,0;5.3623,-.4842,0;-3.9059,4.6175,0;2.4019,-1.001,0;4.3972,.67,0;-.9403,5.1418,0;5.8033,-4.2789,0;4.461,-3.432,0;6.4348,-1.7847,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.2329,7.5692,0;-2.574,7.6858,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB07011_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07011_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07011_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07011_p7.sdf