CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31544_p7 (9539)

Formula C₁₆H₂₂NO₃

MW 276.35

InChIKey LBIHNERKYNXGRF-KCIGFBQHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.2751

PSA 55.3

MR 80.5822

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.44506

PM7_Total_Energy_ev -3327.42285

PM7_Electronic_Energy_ev -25865.21384

PM7_Dipole_Debye 13.30324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.668

PM7_LUMO_Energy_ev -3.765

PM7_COSMO_Area_square_ang 283.23

PM7_COSMO_Volue_cubic_ang 331.38

PM7_Electron_Affinity_ev 3.765

PM7_Ionization_Energy_ev 11.668

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -7.7165

PM7_Electronigativity_ev 7.7165

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 7.534401145134759

OPENEYE_Name (1~{R},12~{S},14~{R})-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9-trien-14-ol

SMILES c1cc(c2c3c1C[NH2+]CCC34CCC(CC4O2)O)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]3(CC[NH2+]C2)CC[C@H](C1)O

InChI 1/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/p+1/fC16H22NO3/h17H/q+1

InChI_3D 1S/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/p+1/t11-,13+,16+/m1/s1

AuxInfo 1/1/N:16,1,2,8,9,10,12,11,7,3,14,6,13,4,5,15,17,19,20,18/F:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;;s10;s11;s8s11;s4s9s10s13;;s7s12;s5s13;s14;s6s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s19;s17;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;1.3653,.9309,0;4.1975,-.7313,0;3.2612,-.38,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;2.6526,-2.0016,0;4.3613,-1.7178,0;2.4888,-1.0151,0;-1.5,-2.5981,0;2.3209,1.2256,0;1.7651,-2.4622,0;6.0116,-1.1357,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;.8709,1.0054,0;1.328,1.4295,0;4.2892,-.2398,0;4.6975,-.7363,0;2.8815,-.0548,0;3.5156,.0505,0;3.6997,-.1875,0;3.4719,-.7679,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;3.0389,-1.684,0;4.607,-2.1533,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;2.0709,1.6586,0;6.3914,-1.4609,0;2.6874,1.5657,0;

Duplicates ChEBI31544_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31544_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31544_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31544_p7.sdf

Formula	C₁₆H₂₂NO₃
MW	276.35
InChIKey	LBIHNERKYNXGRF-KCIGFBQHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.2751
PSA	55.3
MR	80.5822
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.44506
PM7_Total_Energy_ev	-3327.42285
PM7_Electronic_Energy_ev	-25865.21384
PM7_Dipole_Debye	13.30324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.668
PM7_LUMO_Energy_ev	-3.765
PM7_COSMO_Area_square_ang	283.23
PM7_COSMO_Volue_cubic_ang	331.38
PM7_Electron_Affinity_ev	3.765
PM7_Ionization_Energy_ev	11.668
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-7.7165
PM7_Electronigativity_ev	7.7165
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	7.534401145134759
OPENEYE_Name	(1~{R},12~{S},14~{R})-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9-trien-14-ol
SMILES	c1cc(c2c3c1C[NH2+]CCC34CCC(CC4O2)O)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]3(CC[NH2+]C2)CC[C@H](C1)O
InChI	1/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/p+1/fC16H22NO3/h17H/q+1
InChI_3D	1S/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/p+1/t11-,13+,16+/m1/s1
AuxInfo	1/1/N:16,1,2,8,9,10,12,11,7,3,14,6,13,4,5,15,17,19,20,18/F:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;;s10;s11;s8s11;s4s9s10s13;;s7s12;s5s13;s14;s6s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s19;s17;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;1.3653,.9309,0;4.1975,-.7313,0;3.2612,-.38,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;2.6526,-2.0016,0;4.3613,-1.7178,0;2.4888,-1.0151,0;-1.5,-2.5981,0;2.3209,1.2256,0;1.7651,-2.4622,0;6.0116,-1.1357,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;.8709,1.0054,0;1.328,1.4295,0;4.2892,-.2398,0;4.6975,-.7363,0;2.8815,-.0548,0;3.5156,.0505,0;3.6997,-.1875,0;3.4719,-.7679,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;3.0389,-1.684,0;4.607,-2.1533,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;2.0709,1.6586,0;6.3914,-1.4609,0;2.6874,1.5657,0;
Duplicates	ChEBI31544_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31544_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31544_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31544_p7.sdf