CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13458_p7 (11205)

Formula C₂₀H₂₄NO₄

MW 342.41

InChIKey RRJQTGHQFYTZOW-QNTNWSCMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.5732

PSA 49.2

MR 97.4397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.32437

PM7_Total_Energy_ev -4140.61184

PM7_Electronic_Energy_ev -35673.37085

PM7_Dipole_Debye 13.28291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.216

PM7_LUMO_Energy_ev -3.641

PM7_COSMO_Area_square_ang 333.29

PM7_COSMO_Volue_cubic_ang 401.14

PM7_Electron_Affinity_ev 3.641

PM7_Ionization_Energy_ev 11.216

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -7.4285

PM7_Electronigativity_ev 7.4285

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 7.284833300330033

OPENEYE_Name [(3~{S},4~{R},4~{a}~{R},7~{a}~{R},12~{b}~{S})-9-methoxy-3-methyl-1,2,3,4,4~{a},5,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl] acetate

SMILES c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(=CC5)OC(=O)C)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@H]4CC=C1OC(=O)C)C

InChI 1/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3/p+1/fC20H24NO4/h21H/q+1

InChI_3D 1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3/p+1/t13-,14+,19-,20-/m0/s1

AuxInfo 1/1/N:18,19,20,1,11,2,7,12,13,10,9,3,15,16,6,8,4,5,14,17,21,22,24,25,23/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;s3;s7;;s12;s8;s11;s10s15;s4s12s14s15;s9;;;s13s16s19;d9;s5s14;s6s20;s8s9;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.0423,-5.0338,0;-.9106,-4.5359,0;-2.6426,-4.5385,0;1.7083,-2.0368,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;.8239,-3.5335,0;1.6954,-3.042,0;-.0423,-3.0217,0;-3.5079,-5.0397,0;3.6711,-4.9077,0;-2.616,-.4585,0;2.5608,-3.5551,0;-2.6441,-3.5385,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.7759,-5.0372,0;1.3024,-.2807,0;.0093,.4999,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;.8289,-3.0335,0;1.2653,-2.7871,0;-3.7586,-4.6071,0;-3.2573,-5.4724,0;-3.9406,-5.2904,0;4.0576,-4.5905,0;3.9884,-5.2942,0;3.2847,-5.225,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;2.8865,-3.1757,0;

Duplicates DB13458_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13458_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13458_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13458_p7.sdf

Formula	C₂₀H₂₄NO₄
MW	342.41
InChIKey	RRJQTGHQFYTZOW-QNTNWSCMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.5732
PSA	49.2
MR	97.4397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.32437
PM7_Total_Energy_ev	-4140.61184
PM7_Electronic_Energy_ev	-35673.37085
PM7_Dipole_Debye	13.28291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.216
PM7_LUMO_Energy_ev	-3.641
PM7_COSMO_Area_square_ang	333.29
PM7_COSMO_Volue_cubic_ang	401.14
PM7_Electron_Affinity_ev	3.641
PM7_Ionization_Energy_ev	11.216
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-7.4285
PM7_Electronigativity_ev	7.4285
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	7.284833300330033
OPENEYE_Name	[(3~{S},4~{R},4~{a}~{R},7~{a}~{R},12~{b}~{S})-9-methoxy-3-methyl-1,2,3,4,4~{a},5,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl] acetate
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(=CC5)OC(=O)C)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@H]4CC=C1OC(=O)C)C
InChI	1/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3/p+1/fC20H24NO4/h21H/q+1
InChI_3D	1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3/p+1/t13-,14+,19-,20-/m0/s1
AuxInfo	1/1/N:18,19,20,1,11,2,7,12,13,10,9,3,15,16,6,8,4,5,14,17,21,22,24,25,23/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;s3;s7;;s12;s8;s11;s10s15;s4s12s14s15;s9;;;s13s16s19;d9;s5s14;s6s20;s8s9;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.0423,-5.0338,0;-.9106,-4.5359,0;-2.6426,-4.5385,0;1.7083,-2.0368,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;.8239,-3.5335,0;1.6954,-3.042,0;-.0423,-3.0217,0;-3.5079,-5.0397,0;3.6711,-4.9077,0;-2.616,-.4585,0;2.5608,-3.5551,0;-2.6441,-3.5385,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.7759,-5.0372,0;1.3024,-.2807,0;.0093,.4999,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;.8289,-3.0335,0;1.2653,-2.7871,0;-3.7586,-4.6071,0;-3.2573,-5.4724,0;-3.9406,-5.2904,0;4.0576,-4.5905,0;3.9884,-5.2942,0;3.2847,-5.225,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;2.8865,-3.1757,0;
Duplicates	DB13458_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13458_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13458_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13458_p7.sdf