CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01565_p0 (1785)

Formula C₁₇H₂₁NO₃

MW 287.36

InChIKey IJVCSMSMFSCRME-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.36

PSA 52.93

MR 82.7448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.38661

PM7_Total_Energy_ev -3443.15275

PM7_Electronic_Energy_ev -27870.31683

PM7_Dipole_Debye 4.546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.417

PM7_LUMO_Energy_ev 0.161

PM7_COSMO_Area_square_ang 277.85

PM7_COSMO_Volue_cubic_ang 337.32

PM7_Electron_Affinity_ev -0.161

PM7_Ionization_Energy_ev 8.417

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.128

PM7_Electronigativity_ev 4.128

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 1.986521799953369

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

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

Canonical_SMILES O[C@H]1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O

InChI 1/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3

InChI_3D 1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

AuxInfo 1/0/N:17,1,8,2,9,10,11,7,3,12,13,6,15,4,5,14,16,18,20,21,19/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;s8;s7s12;;s9s14;s4s10s12s14;;s11s13s17;s5s14;s6;s15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s20;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;.826,-4.5359,0;-.0423,-5.0338,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.5607,-3.5661,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;1.3184,-4.4489,0;.9964,-5.006,0;.2787,-5.4171,0;-.3633,-5.4171,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;2.1314,-2.7973,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;

Duplicates DB01565_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01565_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01565_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01565_p0.sdf

Formula	C₁₇H₂₁NO₃
MW	287.36
InChIKey	IJVCSMSMFSCRME-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.36
PSA	52.93
MR	82.7448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.38661
PM7_Total_Energy_ev	-3443.15275
PM7_Electronic_Energy_ev	-27870.31683
PM7_Dipole_Debye	4.546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.417
PM7_LUMO_Energy_ev	0.161
PM7_COSMO_Area_square_ang	277.85
PM7_COSMO_Volue_cubic_ang	337.32
PM7_Electron_Affinity_ev	-0.161
PM7_Ionization_Energy_ev	8.417
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.128
PM7_Electronigativity_ev	4.128
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	1.986521799953369
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-methyl-2,4,4~{a},5,6,7,7~{a},13-octahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILES	c1cc(c2c3c1CC4C5C3(CCN4C)C(O2)C(CC5)O)O
Canonical_SMILES	O[C@H]1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
InChI	1/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3
InChI_3D	1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
AuxInfo	1/0/N:17,1,8,2,9,10,11,7,3,12,13,6,15,4,5,14,16,18,20,21,19/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;s8;s7s12;;s9s14;s4s10s12s14;;s11s13s17;s5s14;s6;s15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s20;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;.826,-4.5359,0;-.0423,-5.0338,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.5607,-3.5661,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;1.3184,-4.4489,0;.9964,-5.006,0;.2787,-5.4171,0;-.3633,-5.4171,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;2.1314,-2.7973,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;
Duplicates	DB01565_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01565_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01565_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01565_p0.sdf