CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7510_p7_t0 (3356)

Formula C₁₈H₂₀NO₃

MW 298.36

InChIKey LJVKMVSYTWPNGA-DZSYRCEKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.0055

PSA 39.97

MR 86.7407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.68447

PM7_Total_Energy_ev -3545.02213

PM7_Electronic_Energy_ev -28566.22014

PM7_Dipole_Debye 14.91319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.288

PM7_LUMO_Energy_ev -3.872

PM7_COSMO_Area_square_ang 294.55

PM7_COSMO_Volue_cubic_ang 349.49

PM7_Electron_Affinity_ev 3.872

PM7_Ionization_Energy_ev 11.288

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -7.58

PM7_Electronigativity_ev 7.58

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 7.747626752966559

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

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

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)C4=CCC1=O)C

InChI 1/C18H19NO3/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/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/fC18H20NO3/h19H/q+1

InChI_3D 1S/C18H19NO3/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/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1

AuxInfo 1/1/N:17,18,1,7,11,2,12,13,10,3,8,14,9,6,4,5,15,16,19,20,22,21/F:m/rA:42cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;s3;s7s9;;s12;s8s10;s9;s4s8s12s15;;;s13s14s17;d9;s5s15;s6s18;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;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;-.9106,-4.5359,0;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;-.0423,-3.0217,0;3.1953,-4.328,0;-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;1.2589,-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;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;2.8865,-3.1757,0;

Duplicates ChEBI7510_p7_t0;ChEBI59950_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7510_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7510_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7510_p7_t0.sdf

Formula	C₁₈H₂₀NO₃
MW	298.36
InChIKey	LJVKMVSYTWPNGA-DZSYRCEKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.0055
PSA	39.97
MR	86.7407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.68447
PM7_Total_Energy_ev	-3545.02213
PM7_Electronic_Energy_ev	-28566.22014
PM7_Dipole_Debye	14.91319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.288
PM7_LUMO_Energy_ev	-3.872
PM7_COSMO_Area_square_ang	294.55
PM7_COSMO_Volue_cubic_ang	349.49
PM7_Electron_Affinity_ev	3.872
PM7_Ionization_Energy_ev	11.288
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-7.58
PM7_Electronigativity_ev	7.58
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	7.747626752966559
OPENEYE_Name	(3~{S},4~{R},7~{a}~{R},12~{b}~{S})-9-methoxy-3-methyl-2,3,4,6,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILES	c1cc(c2c3c1CC4C5=CCC(=O)C(C35CC[NH+]4C)O2)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)C4=CCC1=O)C
InChI	1/C18H19NO3/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/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/fC18H20NO3/h19H/q+1
InChI_3D	1S/C18H19NO3/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/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1
AuxInfo	1/1/N:17,18,1,7,11,2,12,13,10,3,8,14,9,6,4,5,15,16,19,20,22,21/F:m/rA:42cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;s3;s7s9;;s12;s8s10;s9;s4s8s12s15;;;s13s14s17;d9;s5s15;s6s18;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;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;-.9106,-4.5359,0;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;-.0423,-3.0217,0;3.1953,-4.328,0;-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;1.2589,-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;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;2.8865,-3.1757,0;
Duplicates	ChEBI7510_p7_t0;ChEBI59950_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7510_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7510_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7510_p7_t0.sdf