CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01477_m2 (1673)

Formula C₁₉H₂₄NO₃

MW 314.4

InChIKey MLIBORQWQWVNCO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.6045

PSA 38.69

MR 92.6038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.18543

PM7_Total_Energy_ev -3721.84165

PM7_Electronic_Energy_ev -32179.18115

PM7_Dipole_Debye 13.24844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.325

PM7_LUMO_Energy_ev -3.763

PM7_COSMO_Area_square_ang 302.24

PM7_COSMO_Volue_cubic_ang 376.4

PM7_Electron_Affinity_ev 3.763

PM7_Ionization_Energy_ev 11.325

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -7.544

PM7_Electronigativity_ev 7.544

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 7.5260428458079875

OPENEYE_Name (4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-9-methoxy-3,3-dimethyl-2,4,4~{a},7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol

SMILES c1cc(c2c3c1CC4C5C3(CC[N+]4(C)C)C(O2)C(C=C5)O)OC

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

InChI 1/C19H24NO3/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20/h4-7,12-14,18,21H,8-10H2,1-3H3/q+1

InChI_3D 1S/C19H24NO3/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20/h4-7,12-14,18,21H,8-10H2,1-3H3/q+1/t12-,13+,14-,18-,19-/m0/s1

AuxInfo 1/0/N:17,18,19,1,7,8,2,10,11,9,3,12,14,13,6,4,5,15,16,20,22,23,21/E:(1,2)/CRV:20+1/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;s7;s8;s9s12;s13;s4s10s12s15;;;;s11s14s17s18;s5s15;s13;s6s19;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/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;.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;3.6711,-4.9077,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-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;.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;4.0576,-4.5905,0;3.2847,-5.225,0;3.9884,-5.2942,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;-1.743,-5.5641,0;

Duplicates DB01477_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01477_m2.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01477_m2.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01477_m2.sdf

Formula	C₁₉H₂₄NO₃
MW	314.4
InChIKey	MLIBORQWQWVNCO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.6045
PSA	38.69
MR	92.6038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.18543
PM7_Total_Energy_ev	-3721.84165
PM7_Electronic_Energy_ev	-32179.18115
PM7_Dipole_Debye	13.24844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.325
PM7_LUMO_Energy_ev	-3.763
PM7_COSMO_Area_square_ang	302.24
PM7_COSMO_Volue_cubic_ang	376.4
PM7_Electron_Affinity_ev	3.763
PM7_Ionization_Energy_ev	11.325
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-7.544
PM7_Electronigativity_ev	7.544
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	7.5260428458079875
OPENEYE_Name	(4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-9-methoxy-3,3-dimethyl-2,4,4~{a},7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
SMILES	c1cc(c2c3c1CC4C5C3(CC[N+]4(C)C)C(O2)C(C=C5)O)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N+]([C@H](C2)[C@@H]4C=C[C@@H]1O)(C)C
InChI	1/C19H24NO3/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20/h4-7,12-14,18,21H,8-10H2,1-3H3/q+1
InChI_3D	1S/C19H24NO3/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20/h4-7,12-14,18,21H,8-10H2,1-3H3/q+1/t12-,13+,14-,18-,19-/m0/s1
AuxInfo	1/0/N:17,18,19,1,7,8,2,10,11,9,3,12,14,13,6,4,5,15,16,20,22,23,21/E:(1,2)/CRV:20+1/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;s7;s8;s9s12;s13;s4s10s12s15;;;;s11s14s17s18;s5s15;s13;s6s19;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/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;.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;3.6711,-4.9077,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-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;.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;4.0576,-4.5905,0;3.2847,-5.225,0;3.9884,-5.2942,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;-1.743,-5.5641,0;
Duplicates	DB01477_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01477_m2.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01477_m2.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01477_m2.sdf