CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105817_s0_p7 (6059)

Formula C₁₆H₂₂NO₃

MW 276.35

InChIKey ZAVISZICVBECEV-KCIGFBQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.2569

PSA 66.3

MR 81.7192

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.34134

PM7_Total_Energy_ev -3327.58364

PM7_Electronic_Energy_ev -25105.56419

PM7_Dipole_Debye 10.98917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.294

PM7_LUMO_Energy_ev -3.674

PM7_COSMO_Area_square_ang 294.18

PM7_COSMO_Volue_cubic_ang 354.08

PM7_Electron_Affinity_ev 3.674

PM7_Ionization_Energy_ev 11.294

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -7.484

PM7_Electronigativity_ev 7.484

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 7.3504272965879265

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(7-hydroxy-1-naphthyl)oxy]propyl]-isopropyl-ammonium

SMILES c1cc2ccc(cc2c(c1)OCC(C[NH2+]C(C)C)O)O

Canonical_SMILES O[C@@H](COc1cccc2c1cc(O)cc2)C[NH2+]C(C)C

InChI 1/C16H21NO3/c1-11(2)17-9-14(19)10-20-16-5-3-4-12-6-7-13(18)8-15(12)16/h3-8,11,14,17-19H,9-10H2,1-2H3/p+1/fC16H22NO3/h17H/q+1

InChI_3D 1S/C16H21NO3/c1-11(2)17-9-14(19)10-20-16-5-3-4-12-6-7-13(18)8-15(12)16/h3-8,11,14,17-19H,9-10H2,1-2H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:11,12,1,2,4,3,5,6,13,14,15,7,9,16,8,10,17,18,19,20/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;s5d6;d4s8;;;;;s11s12;s13s14;s13s15;s9;s16;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s17;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;.8679,1.5135,0;5.698,4.1475,0;4.698,5.8795,0;3.466,4.0135,0;1.7339,3.0135,0;5.198,5.0135,0;2.5999,3.5135,0;4.332,4.5135,0;4.3394,1.5081,0;2.0999,4.3795,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;6.131,4.3975,0;5.265,3.8975,0;5.948,3.7145,0;4.265,5.6295,0;5.131,6.1295,0;4.448,6.3125,0;3.216,4.4465,0;3.716,3.5805,0;1.4839,3.4465,0;1.9839,2.5805,0;5.631,5.2635,0;2.8499,3.0805,0;4.082,4.9465,0;4.3393,2.0081,0;2.3499,4.8125,0;4.582,4.0805,0;

Duplicates CHEMBL105817_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105817_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105817_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105817_s0_p7.sdf

Formula	C₁₆H₂₂NO₃
MW	276.35
InChIKey	ZAVISZICVBECEV-KCIGFBQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.2569
PSA	66.3
MR	81.7192
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.34134
PM7_Total_Energy_ev	-3327.58364
PM7_Electronic_Energy_ev	-25105.56419
PM7_Dipole_Debye	10.98917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.294
PM7_LUMO_Energy_ev	-3.674
PM7_COSMO_Area_square_ang	294.18
PM7_COSMO_Volue_cubic_ang	354.08
PM7_Electron_Affinity_ev	3.674
PM7_Ionization_Energy_ev	11.294
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-7.484
PM7_Electronigativity_ev	7.484
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	7.3504272965879265
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(7-hydroxy-1-naphthyl)oxy]propyl]-isopropyl-ammonium
SMILES	c1cc2ccc(cc2c(c1)OCC(C[NH2+]C(C)C)O)O
Canonical_SMILES	O[C@@H](COc1cccc2c1cc(O)cc2)C[NH2+]C(C)C
InChI	1/C16H21NO3/c1-11(2)17-9-14(19)10-20-16-5-3-4-12-6-7-13(18)8-15(12)16/h3-8,11,14,17-19H,9-10H2,1-2H3/p+1/fC16H22NO3/h17H/q+1
InChI_3D	1S/C16H21NO3/c1-11(2)17-9-14(19)10-20-16-5-3-4-12-6-7-13(18)8-15(12)16/h3-8,11,14,17-19H,9-10H2,1-2H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:11,12,1,2,4,3,5,6,13,14,15,7,9,16,8,10,17,18,19,20/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;s5d6;d4s8;;;;;s11s12;s13s14;s13s15;s9;s16;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s17;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;.8679,1.5135,0;5.698,4.1475,0;4.698,5.8795,0;3.466,4.0135,0;1.7339,3.0135,0;5.198,5.0135,0;2.5999,3.5135,0;4.332,4.5135,0;4.3394,1.5081,0;2.0999,4.3795,0;.8679,2.5135,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;6.131,4.3975,0;5.265,3.8975,0;5.948,3.7145,0;4.265,5.6295,0;5.131,6.1295,0;4.448,6.3125,0;3.216,4.4465,0;3.716,3.5805,0;1.4839,3.4465,0;1.9839,2.5805,0;5.631,5.2635,0;2.8499,3.0805,0;4.082,4.9465,0;4.3393,2.0081,0;2.3499,4.8125,0;4.582,4.0805,0;
Duplicates	CHEMBL105817_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105817_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105817_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105817_s0_p7.sdf