CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9519_p0 (4343)

Formula C₁₉H₂₁NO₃

MW 311.38

InChIKey FQXXSQDCDRQNQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.3624

PSA 30.93

MR 90.996

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.40183

PM7_Total_Energy_ev -3687.106

PM7_Electronic_Energy_ev -30279.45713

PM7_Dipole_Debye 3.04091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev 0.083

PM7_COSMO_Area_square_ang 313.12

PM7_COSMO_Volue_cubic_ang 366.63

PM7_Electron_Affinity_ev -0.083

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.1505

PM7_Electronigativity_ev 4.1505

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.03456362938467

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

SMILES c1cc(c2c3c1CC4C5=CC=C(C(C35CCN4C)O2)OC)OC

Canonical_SMILES COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC

InChI 1/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3

InChI_3D 1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1

AuxInfo 1/0/N:17,18,19,1,7,2,8,12,13,11,3,9,14,6,10,4,5,15,16,20,22,23,21/rA:44cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s7;d7;d8;s3;;s12;s9s11;s10;s4s9s12s15;;;;s13s14s17;s5s15;s6s18;s10s19;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;4.3107,-3.5743,0;-2.616,-.4585,0;-1.7744,-6.0372,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.7759,-5.0372,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;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;1.2653,-2.7871,0;-1.3825,-3.695,0;4.3162,-3.0744,0;4.3052,-4.0743,0;4.8107,-3.5798,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;-1.2744,-6.0364,0;-2.2744,-6.0379,0;-1.7737,-6.5372,0;

Duplicates ChEBI9519_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9519_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9519_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9519_p0.sdf

Formula	C₁₉H₂₁NO₃
MW	311.38
InChIKey	FQXXSQDCDRQNQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.3624
PSA	30.93
MR	90.996
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.40183
PM7_Total_Energy_ev	-3687.106
PM7_Electronic_Energy_ev	-30279.45713
PM7_Dipole_Debye	3.04091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	0.083
PM7_COSMO_Area_square_ang	313.12
PM7_COSMO_Volue_cubic_ang	366.63
PM7_Electron_Affinity_ev	-0.083
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.1505
PM7_Electronigativity_ev	4.1505
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.03456362938467
OPENEYE_Name	(3~{S},4~{R},7~{a}~{R},12~{b}~{S})-7,9-dimethoxy-3-methyl-2,4,7~{a},13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILES	c1cc(c2c3c1CC4C5=CC=C(C(C35CCN4C)O2)OC)OC
Canonical_SMILES	COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC
InChI	1/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3
InChI_3D	1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1
AuxInfo	1/0/N:17,18,19,1,7,2,8,12,13,11,3,9,14,6,10,4,5,15,16,20,22,23,21/rA:44cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s7;d7;d8;s3;;s12;s9s11;s10;s4s9s12s15;;;;s13s14s17;s5s15;s6s18;s10s19;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;4.3107,-3.5743,0;-2.616,-.4585,0;-1.7744,-6.0372,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.7759,-5.0372,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;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;1.2653,-2.7871,0;-1.3825,-3.695,0;4.3162,-3.0744,0;4.3052,-4.0743,0;4.8107,-3.5798,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;-1.2744,-6.0364,0;-2.2744,-6.0379,0;-1.7737,-6.5372,0;
Duplicates	ChEBI9519_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9519_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9519_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9519_p0.sdf