CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09209_p7 (8863)

Formula C₂₃H₃₂N₂O₄

MW 400.52

InChIKey GPFAJKDEDBRFOS-INPIAIJHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.5077

PSA 56.8

MR 118.482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 224.16617

PM7_Total_Energy_ev -4794.52552

PM7_Electronic_Energy_ev -46563.4821

PM7_Dipole_Debye 6.74087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.367

PM7_LUMO_Energy_ev -5.718

PM7_COSMO_Area_square_ang 373.73

PM7_COSMO_Volue_cubic_ang 485.38

PM7_Electron_Affinity_ev 5.718

PM7_Ionization_Energy_ev 14.367

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -10.0425

PM7_Electronigativity_ev 10.0425

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 11.660516389177939

OPENEYE_Name (3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-methyl-9-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4,4~{a},7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol

SMILES c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(C=C5)O)OCC[NH+]6CCOCC6

Canonical_SMILES O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1OCC[NH+]1CCOCC1

InChI 1/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/p+2/fC23H32N2O4/h24-25H/q+2

InChI_3D 1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/p+2/t16-,17+,18-,22-,23-/m0/s1

AuxInfo 1/1/N:21,1,7,8,2,10,11,12,13,22,14,15,23,9,3,16,18,17,6,4,5,19,20,25,24,28,27,29,26/E:(8,9)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;;;s12;s13;s7;s8;s9s16;s17;s4s10s16s19;;;s22;s12s13s22;s11s18s21;s5s19;s14s15;s17;s6s23;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s23;s23;s28;s24;s25;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;-5.6762,-2.5462,0;-5.3453,-.843,0;-6.663,-2.3544,0;-6.332,-.6513,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.7006,-2.2272,0;-3.491,-.9425,0;-2.616,-.4585,0;-5.0224,-1.7895,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-6.9959,-1.406,0;-1.2508,-5.4763,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-5.2471,-2.8028,0;-5.8549,-3.0131,0;-5.3361,-.3431,0;-4.8513,-.7657,0;-6.6707,-2.8544,0;-7.1565,-2.4346,0;-6.7596,-.3921,0;-6.1519,-.1848,0;.8289,-3.0335,0;-1.4031,-4.4496,0;1.2653,-2.7871,0;-1.3825,-3.695,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-3.249,-1.38,0;-3.733,-.505,0;-2.858,-.021,0;-2.374,-.896,0;-1.743,-5.5641,0;-4.7073,-2.1778,0;2.878,-3.9416,0;

Duplicates DB09209_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09209_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09209_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09209_p7.sdf

Formula	C₂₃H₃₂N₂O₄
MW	400.52
InChIKey	GPFAJKDEDBRFOS-INPIAIJHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.5077
PSA	56.8
MR	118.482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	224.16617
PM7_Total_Energy_ev	-4794.52552
PM7_Electronic_Energy_ev	-46563.4821
PM7_Dipole_Debye	6.74087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.367
PM7_LUMO_Energy_ev	-5.718
PM7_COSMO_Area_square_ang	373.73
PM7_COSMO_Volue_cubic_ang	485.38
PM7_Electron_Affinity_ev	5.718
PM7_Ionization_Energy_ev	14.367
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-10.0425
PM7_Electronigativity_ev	10.0425
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	11.660516389177939
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-methyl-9-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4,4~{a},7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(C=C5)O)OCC[NH+]6CCOCC6
Canonical_SMILES	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1OCC[NH+]1CCOCC1
InChI	1/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/p+2/fC23H32N2O4/h24-25H/q+2
InChI_3D	1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/p+2/t16-,17+,18-,22-,23-/m0/s1
AuxInfo	1/1/N:21,1,7,8,2,10,11,12,13,22,14,15,23,9,3,16,18,17,6,4,5,19,20,25,24,28,27,29,26/E:(8,9)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;;;s12;s13;s7;s8;s9s16;s17;s4s10s16s19;;;s22;s12s13s22;s11s18s21;s5s19;s14s15;s17;s6s23;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s23;s23;s28;s24;s25;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;-5.6762,-2.5462,0;-5.3453,-.843,0;-6.663,-2.3544,0;-6.332,-.6513,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.7006,-2.2272,0;-3.491,-.9425,0;-2.616,-.4585,0;-5.0224,-1.7895,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-6.9959,-1.406,0;-1.2508,-5.4763,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-5.2471,-2.8028,0;-5.8549,-3.0131,0;-5.3361,-.3431,0;-4.8513,-.7657,0;-6.6707,-2.8544,0;-7.1565,-2.4346,0;-6.7596,-.3921,0;-6.1519,-.1848,0;.8289,-3.0335,0;-1.4031,-4.4496,0;1.2653,-2.7871,0;-1.3825,-3.695,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-3.249,-1.38,0;-3.733,-.505,0;-2.858,-.021,0;-2.374,-.896,0;-1.743,-5.5641,0;-4.7073,-2.1778,0;2.878,-3.9416,0;
Duplicates	DB09209_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09209_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09209_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09209_p7.sdf