CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29109_s0_p0 (8584)

Formula C₁₇H₂₇NO₃

MW 293.41

InChIKey LGXDICLRWHYEIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.575

PSA 61.72

MR 84.3713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.53208

PM7_Total_Energy_ev -3524.89916

PM7_Electronic_Energy_ev -27248.34849

PM7_Dipole_Debye 3.62962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev 0.305

PM7_COSMO_Area_square_ang 334.3

PM7_COSMO_Volue_cubic_ang 392.18

PM7_Electron_Affinity_ev -0.305

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 9.111

PM7_Global_Hardness_ev 4.5555

PM7_Global_Softness_ev 0.21951487213258697

PM7_Chemical_Potential_ev -4.2505

PM7_Electronigativity_ev 4.2505

PM7_Back_Donation_Energy_ev -1.138875

PM7_Electrophilicity_ev 1.982960185490067

OPENEYE_Name (1~{R})-5-[(2~{R})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]tetralin-1-ol

SMILES c1cc2c(c(c1)OCC(CNC(C)(C)C)O)CCCC2O

Canonical_SMILES O[C@@H](COc1cccc2c1CCC[C@H]2O)CNC(C)(C)C

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

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/t12-,15-/m1/s1

AuxInfo 1/0/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)/rA:48cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.5978,-5.4967,0;-3.5975,-4.4964,0;-1.5975,-4.497,0;-1.731,-2.997,0;.0014,-1.9975,0;-.8648,-2.4972,0;-2.5975,-4.4967,0;-2.5972,-3.4967,0;1.9555,2.276,0;-1.3645,-1.6311,0;.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;-2.0978,-5.4968,0;-3.0978,-5.4965,0;-2.598,-5.9967,0;-3.5977,-4.9964,0;-3.5973,-3.9964,0;-4.0975,-4.4962,0;-1.5973,-3.997,0;-1.5977,-4.997,0;-1.0975,-4.4972,0;-1.4811,-3.4301,0;-1.9808,-2.5639,0;-.2485,-1.5644,0;.2512,-2.4306,0;-.6149,-2.9303,0;-3.0301,-3.2465,0;2.1247,2.7465,0;-1.8645,-1.6309,0;

Duplicates ChEBI29109_s0_p0;ChEBI30268_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29109_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29109_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29109_s0_p0.sdf

Formula	C₁₇H₂₇NO₃
MW	293.41
InChIKey	LGXDICLRWHYEIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.575
PSA	61.72
MR	84.3713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.53208
PM7_Total_Energy_ev	-3524.89916
PM7_Electronic_Energy_ev	-27248.34849
PM7_Dipole_Debye	3.62962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	0.305
PM7_COSMO_Area_square_ang	334.3
PM7_COSMO_Volue_cubic_ang	392.18
PM7_Electron_Affinity_ev	-0.305
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	9.111
PM7_Global_Hardness_ev	4.5555
PM7_Global_Softness_ev	0.21951487213258697
PM7_Chemical_Potential_ev	-4.2505
PM7_Electronigativity_ev	4.2505
PM7_Back_Donation_Energy_ev	-1.138875
PM7_Electrophilicity_ev	1.982960185490067
OPENEYE_Name	(1~{R})-5-[(2~{R})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]tetralin-1-ol
SMILES	c1cc2c(c(c1)OCC(CNC(C)(C)C)O)CCCC2O
Canonical_SMILES	O[C@@H](COc1cccc2c1CCC[C@H]2O)CNC(C)(C)C
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
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/t12-,15-/m1/s1
AuxInfo	1/0/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)/rA:48cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.5978,-5.4967,0;-3.5975,-4.4964,0;-1.5975,-4.497,0;-1.731,-2.997,0;.0014,-1.9975,0;-.8648,-2.4972,0;-2.5975,-4.4967,0;-2.5972,-3.4967,0;1.9555,2.276,0;-1.3645,-1.6311,0;.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;-2.0978,-5.4968,0;-3.0978,-5.4965,0;-2.598,-5.9967,0;-3.5977,-4.9964,0;-3.5973,-3.9964,0;-4.0975,-4.4962,0;-1.5973,-3.997,0;-1.5977,-4.997,0;-1.0975,-4.4972,0;-1.4811,-3.4301,0;-1.9808,-2.5639,0;-.2485,-1.5644,0;.2512,-2.4306,0;-.6149,-2.9303,0;-3.0301,-3.2465,0;2.1247,2.7465,0;-1.8645,-1.6309,0;
Duplicates	ChEBI29109_s0_p0;ChEBI30268_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29109_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29109_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29109_s0_p0.sdf