CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29109_s0_p7 (8585)

Formula C₁₇H₂₈NO₃

MW 294.41

InChIKey LGXDICLRWHYEIS-UVBHUXRHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 1.1579

PSA 66.3

MR 85.629

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.38279

PM7_Total_Energy_ev -3532.44562

PM7_Electronic_Energy_ev -29610.14828

PM7_Dipole_Debye 7.8639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.148

PM7_LUMO_Energy_ev -3.393

PM7_COSMO_Area_square_ang 302.3

PM7_COSMO_Volue_cubic_ang 390.39

PM7_Electron_Affinity_ev 3.393

PM7_Ionization_Energy_ev 12.148

PM7_Energy_Gap_ev 8.755

PM7_Global_Hardness_ev 4.3775

PM7_Global_Softness_ev 0.2284408909194746

PM7_Chemical_Potential_ev -7.7705

PM7_Electronigativity_ev 7.7705

PM7_Back_Donation_Energy_ev -1.094375

PM7_Electrophilicity_ev 6.896707053112507

OPENEYE_Name ~{tert}-butyl-[(2~{R})-2-hydroxy-3-[(1~{R})-1-hydroxytetralin-5-yl]oxy-propyl]ammonium

SMILES c1cc2c(c(c1)OCC(C[NH2+]C(C)(C)C)O)CCCC2O

Canonical_SMILES O[C@H](C[NH2+]C(C)(C)C)COc1cccc2c1CCC[C@H]2O

InChI 1/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1/fC17H28NO3/h18H/q+1

InChI_3D 1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1/t12-,15-/m1/s1

AuxInfo 1/1/N:11,12,13,8,1,2,7,9,3,14,15,16,4,5,10,6,17,18,20,19,21/E:(1,2,3)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s7;s8;s4s9;;;;;;s14s15;s11s12s13;s14s17;s10;s16;s6s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s18;/rC:0,1.0057,0;.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;6.0628,-4.4995,0;5.6972,-3.1333,0;4.6966,-4.8651,0;3.4652,-2.9986,0;1.7334,-1.9981,0;2.5993,-2.4984,0;5.1969,-3.9992,0;4.331,-3.4989,0;1.9555,2.276,0;2.099,-3.3642,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;5.8126,-4.9324,0;6.3129,-4.0665,0;6.4957,-4.7496,0;6.1301,-3.3835,0;5.2642,-2.8832,0;5.9473,-2.7004,0;4.2637,-4.6149,0;5.1295,-5.1152,0;4.4465,-5.298,0;3.7153,-2.5657,0;3.215,-3.4316,0;1.9836,-1.5651,0;1.4833,-2.431,0;2.8494,-2.0654,0;4.0809,-3.9319,0;2.1247,2.7465,0;2.3489,-3.7973,0;4.5812,-3.066,0;

Duplicates ChEBI29109_s0_p7;ChEBI30268_s0_p7;ChEBI58611_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29109_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29109_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29109_s0_p7.sdf

Formula	C₁₇H₂₈NO₃
MW	294.41
InChIKey	LGXDICLRWHYEIS-UVBHUXRHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	1.1579
PSA	66.3
MR	85.629
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.38279
PM7_Total_Energy_ev	-3532.44562
PM7_Electronic_Energy_ev	-29610.14828
PM7_Dipole_Debye	7.8639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.148
PM7_LUMO_Energy_ev	-3.393
PM7_COSMO_Area_square_ang	302.3
PM7_COSMO_Volue_cubic_ang	390.39
PM7_Electron_Affinity_ev	3.393
PM7_Ionization_Energy_ev	12.148
PM7_Energy_Gap_ev	8.755
PM7_Global_Hardness_ev	4.3775
PM7_Global_Softness_ev	0.2284408909194746
PM7_Chemical_Potential_ev	-7.7705
PM7_Electronigativity_ev	7.7705
PM7_Back_Donation_Energy_ev	-1.094375
PM7_Electrophilicity_ev	6.896707053112507
OPENEYE_Name	~{tert}-butyl-[(2~{R})-2-hydroxy-3-[(1~{R})-1-hydroxytetralin-5-yl]oxy-propyl]ammonium
SMILES	c1cc2c(c(c1)OCC(C[NH2+]C(C)(C)C)O)CCCC2O
Canonical_SMILES	O[C@H](C[NH2+]C(C)(C)C)COc1cccc2c1CCC[C@H]2O
InChI	1/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1/fC17H28NO3/h18H/q+1
InChI_3D	1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1/t12-,15-/m1/s1
AuxInfo	1/1/N:11,12,13,8,1,2,7,9,3,14,15,16,4,5,10,6,17,18,20,19,21/E:(1,2,3)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s7;s8;s4s9;;;;;;s14s15;s11s12s13;s14s17;s10;s16;s6s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s18;/rC:0,1.0057,0;.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;6.0628,-4.4995,0;5.6972,-3.1333,0;4.6966,-4.8651,0;3.4652,-2.9986,0;1.7334,-1.9981,0;2.5993,-2.4984,0;5.1969,-3.9992,0;4.331,-3.4989,0;1.9555,2.276,0;2.099,-3.3642,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.922,1.8959,0;5.8126,-4.9324,0;6.3129,-4.0665,0;6.4957,-4.7496,0;6.1301,-3.3835,0;5.2642,-2.8832,0;5.9473,-2.7004,0;4.2637,-4.6149,0;5.1295,-5.1152,0;4.4465,-5.298,0;3.7153,-2.5657,0;3.215,-3.4316,0;1.9836,-1.5651,0;1.4833,-2.431,0;2.8494,-2.0654,0;4.0809,-3.9319,0;2.1247,2.7465,0;2.3489,-3.7973,0;4.5812,-3.066,0;
Duplicates	ChEBI29109_s0_p7;ChEBI30268_s0_p7;ChEBI58611_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29109_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29109_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29109_s0_p7.sdf