CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110152_s0_p7 (10954)

Formula C₂₀H₂₆NO

MW 296.43

InChIKey XYEUSNAILZBOBK-FSLXVYKONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 2.7636

PSA 24.67

MR 93.7657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.04304

PM7_Total_Energy_ev -3282.88551

PM7_Electronic_Energy_ev -27413.62828

PM7_Dipole_Debye 11.09358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.529

PM7_LUMO_Energy_ev -3.603

PM7_COSMO_Area_square_ang 332.03

PM7_COSMO_Volue_cubic_ang 395.85

PM7_Electron_Affinity_ev 3.603

PM7_Ionization_Energy_ev 11.529

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -7.566

PM7_Electronigativity_ev 7.566

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 7.222351249053747

OPENEYE_Name (~{R})-[(1~{S},2~{S})-7-hydroxy-1-phenyl-tetralin-2-yl]-methyl-propyl-ammonium

SMILES c1ccc(cc1)C2c3cc(ccc3CCC2[NH+](C)CCC)O

Canonical_SMILES CCC[N@H+]([C@H]1CCc2c([C@@H]1c1ccccc1)cc(cc2)O)C

InChI 1/C20H25NO/c1-3-13-21(2)19-12-10-15-9-11-17(22)14-18(15)20(19)16-7-5-4-6-8-16/h4-9,11,14,19-20,22H,3,10,12-13H2,1-2H3/p+1/fC20H26NO/h21H/q+1

InChI_3D 1S/C20H25NO/c1-3-13-21(2)19-12-10-15-9-11-17(22)14-18(15)20(19)16-7-5-4-6-8-16/h4-9,11,14,19-20,22H,3,10,12-13H2,1-2H3/p+1/t19-,20-/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,13,7,14,20,8,10,9,12,11,16,15,21,22/E:(5,6)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s11;s14s15;;;s17;s19;s16s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s21;/rC:.1731,4.3838,0;1.1567,4.5641,0;-.1681,3.4438,0;1.8058,3.7965,0;.481,2.6762,0;.8679,-.4978,0;;.8679,1.5135,0;1.4712,2.8487,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;6.8912,1.6261,0;4.4142,3.592,0;5.9515,1.9681,0;5.0118,2.3102,0;4.0722,2.6523,0;-.8675,1.5032,0;-.1498,4.7656,0;1.3253,5.0348,0;-.6603,3.3558,0;2.2976,3.8867,0;.3104,2.2062,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;6.7201,1.1562,0;7.0622,2.0959,0;7.361,1.455,0;3.9444,3.763,0;4.8841,3.4209,0;4.5853,4.0618,0;5.7804,1.4983,0;6.1225,2.438,0;4.8408,1.8404,0;5.1829,2.7801,0;-1.2998,1.2519,0;3.6023,2.8234,0;

Duplicates CHEMBL110152_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110152_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110152_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110152_s0_p7.sdf

Formula	C₂₀H₂₆NO
MW	296.43
InChIKey	XYEUSNAILZBOBK-FSLXVYKONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	2.7636
PSA	24.67
MR	93.7657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.04304
PM7_Total_Energy_ev	-3282.88551
PM7_Electronic_Energy_ev	-27413.62828
PM7_Dipole_Debye	11.09358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.529
PM7_LUMO_Energy_ev	-3.603
PM7_COSMO_Area_square_ang	332.03
PM7_COSMO_Volue_cubic_ang	395.85
PM7_Electron_Affinity_ev	3.603
PM7_Ionization_Energy_ev	11.529
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-7.566
PM7_Electronigativity_ev	7.566
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	7.222351249053747
OPENEYE_Name	(~{R})-[(1~{S},2~{S})-7-hydroxy-1-phenyl-tetralin-2-yl]-methyl-propyl-ammonium
SMILES	c1ccc(cc1)C2c3cc(ccc3CCC2[NH+](C)CCC)O
Canonical_SMILES	CCC[N@H+]([C@H]1CCc2c([C@@H]1c1ccccc1)cc(cc2)O)C
InChI	1/C20H25NO/c1-3-13-21(2)19-12-10-15-9-11-17(22)14-18(15)20(19)16-7-5-4-6-8-16/h4-9,11,14,19-20,22H,3,10,12-13H2,1-2H3/p+1/fC20H26NO/h21H/q+1
InChI_3D	1S/C20H25NO/c1-3-13-21(2)19-12-10-15-9-11-17(22)14-18(15)20(19)16-7-5-4-6-8-16/h4-9,11,14,19-20,22H,3,10,12-13H2,1-2H3/p+1/t19-,20-/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,13,7,14,20,8,10,9,12,11,16,15,21,22/E:(5,6)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s11;s14s15;;;s17;s19;s16s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s21;/rC:.1731,4.3838,0;1.1567,4.5641,0;-.1681,3.4438,0;1.8058,3.7965,0;.481,2.6762,0;.8679,-.4978,0;;.8679,1.5135,0;1.4712,2.8487,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;6.8912,1.6261,0;4.4142,3.592,0;5.9515,1.9681,0;5.0118,2.3102,0;4.0722,2.6523,0;-.8675,1.5032,0;-.1498,4.7656,0;1.3253,5.0348,0;-.6603,3.3558,0;2.2976,3.8867,0;.3104,2.2062,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;6.7201,1.1562,0;7.0622,2.0959,0;7.361,1.455,0;3.9444,3.763,0;4.8841,3.4209,0;4.5853,4.0618,0;5.7804,1.4983,0;6.1225,2.438,0;4.8408,1.8404,0;5.1829,2.7801,0;-1.2998,1.2519,0;3.6023,2.8234,0;
Duplicates	CHEMBL110152_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110152_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110152_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110152_s0_p7.sdf