CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15465_p7 (12483)

Formula C₂₅H₂₆NO₄

MW 404.48

InChIKey VPMRSLWWUXNYRY-KLZOTOFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 4

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 3.84

logP 3.8671

PSA 49.2

MR 117.341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.79217

PM7_Total_Energy_ev -4780.91737

PM7_Electronic_Energy_ev -44211.01433

PM7_Dipole_Debye 17.18897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.08

PM7_LUMO_Energy_ev -3.538

PM7_COSMO_Area_square_ang 390.99

PM7_COSMO_Volue_cubic_ang 475.41

PM7_Electron_Affinity_ev 3.538

PM7_Ionization_Energy_ev 11.08

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -7.309

PM7_Electronigativity_ev 7.309

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 7.083198223282949

OPENEYE_Name [(3~{S},4~{R},4~{a}~{S},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] benzoate

SMILES c1ccc(cc1)C(=O)OC2=CCC3C4Cc5ccc(c6c5C3(C2O6)CC[NH+]4C)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@H]4CC=C1OC(=O)c1ccccc1)C

InChI 1/C25H25NO4/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3/p+1/fC25H26NO4/h26H/q+1

InChI_3D 1S/C25H25NO4/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3/p+1/t17-,18-,23+,25+/m1/s1

AuxInfo 1/1/N:24,25,1,2,3,4,5,6,17,7,13,18,19,16,8,9,21,22,12,14,10,11,20,15,23,26,27,29,30,28/E:(4,5)(6,7)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;s7d11;;d13;s8;s9;s13;;s18;s14;s17;s16s21;s10s18s20s21;;;s19s22s24;d15;s11s20;s12s25;s14s15;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;/rC:-4.3793,-7.5462,0;-4.3836,-6.5462,0;-3.5139,-8.0475,0;-3.5139,-6.0423,0;-2.6441,-7.5436,0;.8648,-.5226,0;;-2.6397,-6.5385,0;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.0423,-5.0338,0;-.9106,-4.5359,0;-1.7744,-6.0372,0;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;3.6711,-4.9077,0;-2.616,-.4585,0;2.5608,-3.5551,0;-.9076,-6.5359,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.7759,-5.0372,0;-4.8119,-7.7969,0;-4.8174,-6.2975,0;-3.5139,-8.5475,0;-3.5161,-5.5423,0;-2.2115,-7.7942,0;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;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 DB15465_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15465_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15465_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15465_p7.sdf

Formula	C₂₅H₂₆NO₄
MW	404.48
InChIKey	VPMRSLWWUXNYRY-KLZOTOFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	4
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	3.84
logP	3.8671
PSA	49.2
MR	117.341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.79217
PM7_Total_Energy_ev	-4780.91737
PM7_Electronic_Energy_ev	-44211.01433
PM7_Dipole_Debye	17.18897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.08
PM7_LUMO_Energy_ev	-3.538
PM7_COSMO_Area_square_ang	390.99
PM7_COSMO_Volue_cubic_ang	475.41
PM7_Electron_Affinity_ev	3.538
PM7_Ionization_Energy_ev	11.08
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-7.309
PM7_Electronigativity_ev	7.309
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	7.083198223282949
OPENEYE_Name	[(3~{S},4~{R},4~{a}~{S},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] benzoate
SMILES	c1ccc(cc1)C(=O)OC2=CCC3C4Cc5ccc(c6c5C3(C2O6)CC[NH+]4C)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@H]4CC=C1OC(=O)c1ccccc1)C
InChI	1/C25H25NO4/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3/p+1/fC25H26NO4/h26H/q+1
InChI_3D	1S/C25H25NO4/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3/p+1/t17-,18-,23+,25+/m1/s1
AuxInfo	1/1/N:24,25,1,2,3,4,5,6,17,7,13,18,19,16,8,9,21,22,12,14,10,11,20,15,23,26,27,29,30,28/E:(4,5)(6,7)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;s7d11;;d13;s8;s9;s13;;s18;s14;s17;s16s21;s10s18s20s21;;;s19s22s24;d15;s11s20;s12s25;s14s15;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;/rC:-4.3793,-7.5462,0;-4.3836,-6.5462,0;-3.5139,-8.0475,0;-3.5139,-6.0423,0;-2.6441,-7.5436,0;.8648,-.5226,0;;-2.6397,-6.5385,0;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.0423,-5.0338,0;-.9106,-4.5359,0;-1.7744,-6.0372,0;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;3.6711,-4.9077,0;-2.616,-.4585,0;2.5608,-3.5551,0;-.9076,-6.5359,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.7759,-5.0372,0;-4.8119,-7.7969,0;-4.8174,-6.2975,0;-3.5139,-8.5475,0;-3.5161,-5.5423,0;-2.2115,-7.7942,0;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;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	DB15465_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15465_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15465_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15465_p7.sdf