CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5685_p7 (2435)

Formula C₁₈H₂₂NO₃

MW 300.38

InChIKey FNAHUZTWOVOCTL-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 5

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 1.23

logP 2.0043

PSA 43.13

MR 87.9637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.33478

PM7_Total_Energy_ev -3571.9402

PM7_Electronic_Energy_ev -29926.74263

PM7_Dipole_Debye 12.81452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.339

PM7_LUMO_Energy_ev -3.654

PM7_COSMO_Area_square_ang 288.93

PM7_COSMO_Volue_cubic_ang 359.16

PM7_Electron_Affinity_ev 3.654

PM7_Ionization_Energy_ev 11.339

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -7.4965

PM7_Electronigativity_ev 7.4965

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 7.31262358490566

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

SMILES c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(C=C5)OC)O

Canonical_SMILES CO[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1O

InChI 1/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3/p+1/fC18H22NO3/h19H/q+1

InChI_3D 1S/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3/p+1/t11-,12+,14-,17-,18-/m0/s1

AuxInfo 1/1/N:17,18,1,7,2,8,10,11,9,3,12,14,6,13,4,5,15,16,19,21,22,20/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;s7;s8;s9s12;s13;s4s10s12s15;;;s11s14s17;s5s15;s6;s13s18;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;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;-.0423,-5.0338,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.7006,-2.2272,0;-3.6193,-4.061,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-2.6343,-4.2337,0;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;.8289,-3.0335,0;-1.0807,-5.0061,0;1.2653,-2.7871,0;-1.3825,-3.695,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-3.533,-3.5685,0;-3.7056,-4.5535,0;-4.1118,-3.9747,0;-2.1784,-.2165,0;2.878,-3.9416,0;

Duplicates ChEBI5685_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5685_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5685_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5685_p7.sdf

Formula	C₁₈H₂₂NO₃
MW	300.38
InChIKey	FNAHUZTWOVOCTL-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	5
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	1.23
logP	2.0043
PSA	43.13
MR	87.9637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.33478
PM7_Total_Energy_ev	-3571.9402
PM7_Electronic_Energy_ev	-29926.74263
PM7_Dipole_Debye	12.81452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.339
PM7_LUMO_Energy_ev	-3.654
PM7_COSMO_Area_square_ang	288.93
PM7_COSMO_Volue_cubic_ang	359.16
PM7_Electron_Affinity_ev	3.654
PM7_Ionization_Energy_ev	11.339
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-7.4965
PM7_Electronigativity_ev	7.4965
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	7.31262358490566
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-7-methoxy-3-methyl-1,2,3,4,4~{a},7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(C=C5)OC)O
Canonical_SMILES	CO[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1O
InChI	1/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3/p+1/fC18H22NO3/h19H/q+1
InChI_3D	1S/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3/p+1/t11-,12+,14-,17-,18-/m0/s1
AuxInfo	1/1/N:17,18,1,7,2,8,10,11,9,3,12,14,6,13,4,5,15,16,19,21,22,20/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;s7;s8;s9s12;s13;s4s10s12s15;;;s11s14s17;s5s15;s6;s13s18;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;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;-.0423,-5.0338,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.7006,-2.2272,0;-3.6193,-4.061,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-2.6343,-4.2337,0;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;.8289,-3.0335,0;-1.0807,-5.0061,0;1.2653,-2.7871,0;-1.3825,-3.695,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-3.533,-3.5685,0;-3.7056,-4.5535,0;-4.1118,-3.9747,0;-2.1784,-.2165,0;2.878,-3.9416,0;
Duplicates	ChEBI5685_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5685_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5685_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5685_p7.sdf