CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7509_p0 (3353)

Formula C₁₈H₂₁NO₃

MW 299.37

InChIKey NNDKZTBFZTWKLA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.5831

PSA 41.93

MR 86.7398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.23388

PM7_Total_Energy_ev -3564.97229

PM7_Electronic_Energy_ev -29138.63857

PM7_Dipole_Debye 1.3909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.174

PM7_LUMO_Energy_ev 0.422

PM7_COSMO_Area_square_ang 293.34

PM7_COSMO_Volue_cubic_ang 352.18

PM7_Electron_Affinity_ev -0.422

PM7_Ionization_Energy_ev 8.174

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -3.876

PM7_Electronigativity_ev 3.876

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 1.747717077710563

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

SMILES c1cc(c2c3c1CC4C5=CCC(C(C35CCN4C)O2)O)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)C4=CC[C@@H]1O)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/h3-4,6,12-13,17,20H,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/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1

AuxInfo 1/0/N:17,18,1,7,10,2,11,12,9,3,8,13,15,6,4,5,14,16,19,21,22,20/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;s7;;s11;s8s9;;s10s14;s4s8s11s14;;;s12s13s17;s5s14;s15;s6s18;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;.8239,-3.5335,0;1.7083,-2.0368,0;-.0423,-5.0338,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.5607,-3.5661,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.5059,-6.1815,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.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;1.2653,-2.7871,0;-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;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;-1.9981,-6.2693,0;

Duplicates ChEBI7509_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7509_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7509_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7509_p0.sdf

Formula	C₁₈H₂₁NO₃
MW	299.37
InChIKey	NNDKZTBFZTWKLA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.5831
PSA	41.93
MR	86.7398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.23388
PM7_Total_Energy_ev	-3564.97229
PM7_Electronic_Energy_ev	-29138.63857
PM7_Dipole_Debye	1.3909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.174
PM7_LUMO_Energy_ev	0.422
PM7_COSMO_Area_square_ang	293.34
PM7_COSMO_Volue_cubic_ang	352.18
PM7_Electron_Affinity_ev	-0.422
PM7_Ionization_Energy_ev	8.174
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-3.876
PM7_Electronigativity_ev	3.876
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	1.747717077710563
OPENEYE_Name	(3~{S},4~{R},7~{S},7~{a}~{R},12~{b}~{S})-9-methoxy-3-methyl-2,4,6,7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILES	c1cc(c2c3c1CC4C5=CCC(C(C35CCN4C)O2)O)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)C4=CC[C@@H]1O)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/h3-4,6,12-13,17,20H,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/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1
AuxInfo	1/0/N:17,18,1,7,10,2,11,12,9,3,8,13,15,6,4,5,14,16,19,21,22,20/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;s7;;s11;s8s9;;s10s14;s4s8s11s14;;;s12s13s17;s5s14;s15;s6s18;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;.8239,-3.5335,0;1.7083,-2.0368,0;-.0423,-5.0338,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.5607,-3.5661,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.5059,-6.1815,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.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;1.2653,-2.7871,0;-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;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;-1.9981,-6.2693,0;
Duplicates	ChEBI7509_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7509_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7509_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7509_p0.sdf