CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8463_s0_p7 (3813)

Formula C₁₅H₂₀NO

MW 230.33

InChIKey HRSANNODOVBCST-PGBBPXEZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 1.845

PSA 36.84

MR 73.3632

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.71621

PM7_Total_Energy_ev -2587.7176

PM7_Electronic_Energy_ev -17723.79311

PM7_Dipole_Debye 11.907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.373

PM7_LUMO_Energy_ev -3.627

PM7_COSMO_Area_square_ang 282.11

PM7_COSMO_Volue_cubic_ang 306.09

PM7_Electron_Affinity_ev 3.627

PM7_Ionization_Energy_ev 11.373

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -7.5

PM7_Electronigativity_ev 7.5

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 7.261812548412084

OPENEYE_Name [(2~{S})-2-hydroxy-2-(2-naphthyl)ethyl]-isopropyl-ammonium

SMILES c1ccc2cc(ccc2c1)C(C[NH2+]C(C)C)O

Canonical_SMILES O[C@@H](c1ccc2c(c1)cccc2)C[NH2+]C(C)C

InChI 1/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3/p+1/fC15H20NO/h16H/q+1

InChI_3D 1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,7,13,15,8,9,10,14,16,17/E:(1,2)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s10s13;s11s12;s13s15;s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s16;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;7.4373,2.1429,0;6.4368,3.8747,0;5.2053,2.0084,0;4.3394,1.5081,0;6.9371,3.0088,0;6.0712,2.5086,0;3.8392,2.374,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;7.8702,2.3931,0;7.0044,1.8928,0;7.6874,1.71,0;6.0039,3.6246,0;6.8698,4.1248,0;6.1867,4.3077,0;5.4554,1.5754,0;4.9552,2.4413,0;4.5895,1.0752,0;7.37,3.259,0;5.8211,2.9415,0;4.089,2.8071,0;6.3213,2.0757,0;

Duplicates ChEBI8463_s0_p7;ChEBI82525_m1_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8463_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8463_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8463_s0_p7.sdf

Formula	C₁₅H₂₀NO
MW	230.33
InChIKey	HRSANNODOVBCST-PGBBPXEZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	1.845
PSA	36.84
MR	73.3632
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.71621
PM7_Total_Energy_ev	-2587.7176
PM7_Electronic_Energy_ev	-17723.79311
PM7_Dipole_Debye	11.907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.373
PM7_LUMO_Energy_ev	-3.627
PM7_COSMO_Area_square_ang	282.11
PM7_COSMO_Volue_cubic_ang	306.09
PM7_Electron_Affinity_ev	3.627
PM7_Ionization_Energy_ev	11.373
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-7.5
PM7_Electronigativity_ev	7.5
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	7.261812548412084
OPENEYE_Name	[(2~{S})-2-hydroxy-2-(2-naphthyl)ethyl]-isopropyl-ammonium
SMILES	c1ccc2cc(ccc2c1)C(C[NH2+]C(C)C)O
Canonical_SMILES	O[C@@H](c1ccc2c(c1)cccc2)C[NH2+]C(C)C
InChI	1/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3/p+1/fC15H20NO/h16H/q+1
InChI_3D	1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,7,13,15,8,9,10,14,16,17/E:(1,2)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s10s13;s11s12;s13s15;s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s16;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;7.4373,2.1429,0;6.4368,3.8747,0;5.2053,2.0084,0;4.3394,1.5081,0;6.9371,3.0088,0;6.0712,2.5086,0;3.8392,2.374,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;7.8702,2.3931,0;7.0044,1.8928,0;7.6874,1.71,0;6.0039,3.6246,0;6.8698,4.1248,0;6.1867,4.3077,0;5.4554,1.5754,0;4.9552,2.4413,0;4.5895,1.0752,0;7.37,3.259,0;5.8211,2.9415,0;4.089,2.8071,0;6.3213,2.0757,0;
Duplicates	ChEBI8463_s0_p7;ChEBI82525_m1_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8463_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8463_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8463_s0_p7.sdf