CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00571_s0_p7 (621)

Formula C₁₆H₂₂NO₂

MW 260.36

InChIKey AQHHHDLHHXJYJD-FJJNBWIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 1.5513

PSA 46.07

MR 79.6962

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.24148

PM7_Total_Energy_ev -3032.24653

PM7_Electronic_Energy_ev -22684.85675

PM7_Dipole_Debye 10.83508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.213

PM7_LUMO_Energy_ev -3.649

PM7_COSMO_Area_square_ang 292.14

PM7_COSMO_Volue_cubic_ang 340.8

PM7_Electron_Affinity_ev 3.649

PM7_Ionization_Energy_ev 11.213

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -7.431

PM7_Electronigativity_ev 7.431

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 7.300338577472237

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

SMILES c1ccc2c(c1)cccc2OCC(C[NH2+]C(C)C)O

Canonical_SMILES O[C@@H](COc1cccc2c1cccc2)C[NH2+]C(C)C

InChI 1/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1/fC16H22NO2/h17H/q+1

InChI_3D 1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:11,12,1,2,3,4,6,5,7,13,14,15,8,16,9,10,17,18,19/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;s11s12;s13s14;s13s15;s16;s10s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s17;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.9702,.4206,0;6.6995,1.4253,0;4.8302,2.6523,0;3.4632,3.0147,0;5.8348,.923,0;4.3279,3.517,0;5.3325,1.7876,0;3.8256,4.3817,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;5.2213,-.0117,0;4.719,.853,0;4.5378,.1695,0;6.4484,1.8576,0;6.9507,.9929,0;7.1319,1.6764,0;5.2626,2.9035,0;4.3979,2.4012,0;3.7144,2.5824,0;3.2121,3.4471,0;6.086,.4906,0;4.7602,3.7682,0;5.7649,2.0388,0;4.0744,4.8154,0;4.9002,1.5365,0;

Duplicates DB00571_s0_p7;DB03322_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00571_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00571_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00571_s0_p7.sdf

Formula	C₁₆H₂₂NO₂
MW	260.36
InChIKey	AQHHHDLHHXJYJD-FJJNBWIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	1.5513
PSA	46.07
MR	79.6962
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.24148
PM7_Total_Energy_ev	-3032.24653
PM7_Electronic_Energy_ev	-22684.85675
PM7_Dipole_Debye	10.83508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.213
PM7_LUMO_Energy_ev	-3.649
PM7_COSMO_Area_square_ang	292.14
PM7_COSMO_Volue_cubic_ang	340.8
PM7_Electron_Affinity_ev	3.649
PM7_Ionization_Energy_ev	11.213
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-7.431
PM7_Electronigativity_ev	7.431
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	7.300338577472237
OPENEYE_Name	[(2~{R})-2-hydroxy-3-(1-naphthyloxy)propyl]-isopropyl-ammonium
SMILES	c1ccc2c(c1)cccc2OCC(C[NH2+]C(C)C)O
Canonical_SMILES	O[C@@H](COc1cccc2c1cccc2)C[NH2+]C(C)C
InChI	1/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1/fC16H22NO2/h17H/q+1
InChI_3D	1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:11,12,1,2,3,4,6,5,7,13,14,15,8,16,9,10,17,18,19/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;s11s12;s13s14;s13s15;s16;s10s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s17;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.9702,.4206,0;6.6995,1.4253,0;4.8302,2.6523,0;3.4632,3.0147,0;5.8348,.923,0;4.3279,3.517,0;5.3325,1.7876,0;3.8256,4.3817,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;5.2213,-.0117,0;4.719,.853,0;4.5378,.1695,0;6.4484,1.8576,0;6.9507,.9929,0;7.1319,1.6764,0;5.2626,2.9035,0;4.3979,2.4012,0;3.7144,2.5824,0;3.2121,3.4471,0;6.086,.4906,0;4.7602,3.7682,0;5.7649,2.0388,0;4.0744,4.8154,0;4.9002,1.5365,0;
Duplicates	DB00571_s0_p7;DB03322_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00571_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00571_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00571_s0_p7.sdf