CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18399_p0 (7011)

Formula C₁₈H₁₉NO₃

MW 297.35

InChIKey XYYVYLMBEZUESM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 45

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 1.43

logP 1.6472

PSA 38.77

MR 85.778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.86952

PM7_Total_Energy_ev -3537.70111

PM7_Electronic_Energy_ev -28307.18105

PM7_Dipole_Debye 5.64261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 288.55

PM7_COSMO_Volue_cubic_ang 344.92

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 2.302650483968542

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

SMILES c1cc(c2c3c1CC4C5C3(CCN4C)C(O2)C(=O)C=C5)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=CC1=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/h3-6,11-12,17H,7-9H2,1-2H3

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/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

AuxInfo 1/0/N:17,18,1,8,7,2,11,12,10,3,13,15,9,6,4,5,14,16,19,20,22,21/rA:41cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s7;s3;;s11;s8;s9;s10s13;s4s11s13s14;;;s12s15s17;d9;s5s14;s6s18;s1;s2;s7;s8;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;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-3.5298,0;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;-.0423,-5.5338,0;1.2589,-4.7861,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.3825,-3.695,0;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 ChEBI18399_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18399_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18399_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18399_p0.sdf

Formula	C₁₈H₁₉NO₃
MW	297.35
InChIKey	XYYVYLMBEZUESM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	45
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	1.43
logP	1.6472
PSA	38.77
MR	85.778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.86952
PM7_Total_Energy_ev	-3537.70111
PM7_Electronic_Energy_ev	-28307.18105
PM7_Dipole_Debye	5.64261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	288.55
PM7_COSMO_Volue_cubic_ang	344.92
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	2.302650483968542
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{a}~{R},12~{b}~{S})-9-methoxy-3-methyl-1,2,4,4~{a},7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES	c1cc(c2c3c1CC4C5C3(CCN4C)C(O2)C(=O)C=C5)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=CC1=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/h3-6,11-12,17H,7-9H2,1-2H3
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/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
AuxInfo	1/0/N:17,18,1,8,7,2,11,12,10,3,13,15,9,6,4,5,14,16,19,20,22,21/rA:41cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s7;s3;;s11;s8;s9;s10s13;s4s11s13s14;;;s12s15s17;d9;s5s14;s6s18;s1;s2;s7;s8;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;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-3.5298,0;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;-.0423,-5.5338,0;1.2589,-4.7861,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.3825,-3.695,0;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	ChEBI18399_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18399_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18399_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18399_p0.sdf