CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00956_p0 (1122)

Formula C₁₈H₂₁NO₃

MW 299.37

InChIKey LLPOLZWFYMWNKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.8712

PSA 38.77

MR 86.252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.95842

PM7_Total_Energy_ev -3565.52627

PM7_Electronic_Energy_ev -29161.92415

PM7_Dipole_Debye 4.60797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 291.5

PM7_COSMO_Volue_cubic_ang 350.19

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 8.549

PM7_Global_Hardness_ev 4.2745

PM7_Global_Softness_ev 0.23394549070066675

PM7_Chemical_Potential_ev -4.1515

PM7_Electronigativity_ev 4.1515

PM7_Back_Donation_Energy_ev -1.068625

PM7_Electrophilicity_ev 2.0160196806644053

OPENEYE_Name (3~{S},4~{R},4~{a}~{R},7~{a}~{R},12~{b}~{S})-9-methoxy-3-methyl-1,2,4,4~{a},5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

SMILES c1cc(c2c3c1CC4C5C3(CCN4C)C(O2)C(=O)CC5)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1=O)C

InChI 1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3

InChI_3D 1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

AuxInfo 1/0/N:17,18,1,10,9,2,11,12,8,3,14,15,7,6,4,5,13,16,19,20,22,21/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s10;s8s14;s4s11s13s14;;;s12s15s17;d7;s5s13;s6s18;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.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;3.5607,-3.5661,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;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;2.1314,-2.7973,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;

Duplicates DB00956_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00956_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00956_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00956_p0.sdf

Formula	C₁₈H₂₁NO₃
MW	299.37
InChIKey	LLPOLZWFYMWNKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.8712
PSA	38.77
MR	86.252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.95842
PM7_Total_Energy_ev	-3565.52627
PM7_Electronic_Energy_ev	-29161.92415
PM7_Dipole_Debye	4.60797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	291.5
PM7_COSMO_Volue_cubic_ang	350.19
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	8.549
PM7_Global_Hardness_ev	4.2745
PM7_Global_Softness_ev	0.23394549070066675
PM7_Chemical_Potential_ev	-4.1515
PM7_Electronigativity_ev	4.1515
PM7_Back_Donation_Energy_ev	-1.068625
PM7_Electrophilicity_ev	2.0160196806644053
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{a}~{R},12~{b}~{S})-9-methoxy-3-methyl-1,2,4,4~{a},5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES	c1cc(c2c3c1CC4C5C3(CCN4C)C(O2)C(=O)CC5)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1=O)C
InChI	1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3
InChI_3D	1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
AuxInfo	1/0/N:17,18,1,10,9,2,11,12,8,3,14,15,7,6,4,5,13,16,19,20,22,21/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s10;s8s14;s4s11s13s14;;;s12s15s17;d7;s5s13;s6s18;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.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;3.5607,-3.5661,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;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;2.1314,-2.7973,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;
Duplicates	DB00956_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00956_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00956_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00956_p0.sdf