CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7509_p7 (3354)

Formula C₁₈H₂₂NO₃

MW 300.38

InChIKey NNDKZTBFZTWKLA-ZSQPXUFPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.7973

PSA 43.13

MR 87.7025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.25051

PM7_Total_Energy_ev -3572.51402

PM7_Electronic_Energy_ev -29626.03288

PM7_Dipole_Debye 12.40449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.246

PM7_LUMO_Energy_ev -3.65

PM7_COSMO_Area_square_ang 293.56

PM7_COSMO_Volue_cubic_ang 355.65

PM7_Electron_Affinity_ev 3.65

PM7_Ionization_Energy_ev 11.246

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -7.448

PM7_Electronigativity_ev 7.448

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 7.3028836229594525

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

SMILES c1cc(c2c3c1CC4C5=CCC(C(C35CC[NH+]4C)O2)O)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([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/p+1/fC18H22NO3/h19H/q+1

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/p+1/t12-,13+,17+,18+/m1/s1

AuxInfo 1/1/N:17,18,1,7,10,2,11,12,9,3,8,13,15,6,4,5,14,16,19,21,22,20/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;3.1953,-4.328,0;-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;2.8088,-4.6453,0;3.5817,-4.0108,0;3.5125,-4.7145,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;-1.9981,-6.2693,0;2.8865,-3.1757,0;

Duplicates ChEBI7509_p7;ChEBI194190_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7509_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7509_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7509_p7.sdf

Formula	C₁₈H₂₂NO₃
MW	300.38
InChIKey	NNDKZTBFZTWKLA-ZSQPXUFPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.7973
PSA	43.13
MR	87.7025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.25051
PM7_Total_Energy_ev	-3572.51402
PM7_Electronic_Energy_ev	-29626.03288
PM7_Dipole_Debye	12.40449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.246
PM7_LUMO_Energy_ev	-3.65
PM7_COSMO_Area_square_ang	293.56
PM7_COSMO_Volue_cubic_ang	355.65
PM7_Electron_Affinity_ev	3.65
PM7_Ionization_Energy_ev	11.246
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-7.448
PM7_Electronigativity_ev	7.448
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	7.3028836229594525
OPENEYE_Name	(3~{S},4~{R},7~{S},7~{a}~{R},12~{b}~{S})-9-methoxy-3-methyl-1,2,3,4,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
SMILES	c1cc(c2c3c1CC4C5=CCC(C(C35CC[NH+]4C)O2)O)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([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/p+1/fC18H22NO3/h19H/q+1
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/p+1/t12-,13+,17+,18+/m1/s1
AuxInfo	1/1/N:17,18,1,7,10,2,11,12,9,3,8,13,15,6,4,5,14,16,19,21,22,20/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;3.1953,-4.328,0;-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;2.8088,-4.6453,0;3.5817,-4.0108,0;3.5125,-4.7145,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;-1.9981,-6.2693,0;2.8865,-3.1757,0;
Duplicates	ChEBI7509_p7;ChEBI194190_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7509_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7509_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7509_p7.sdf