CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106047_s0_p7 (6342)

Formula C₁₇H₂₈NO

MW 262.41

InChIKey SMAYDEMZELAUEB-KGIRZMHPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 2.2574

PSA 13.67

MR 83.3617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.29265

PM7_Total_Energy_ev -2941.88392

PM7_Electronic_Energy_ev -23102.14001

PM7_Dipole_Debye 9.92651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.354

PM7_LUMO_Energy_ev -3.457

PM7_COSMO_Area_square_ang 315.31

PM7_COSMO_Volue_cubic_ang 362.94

PM7_Electron_Affinity_ev 3.457

PM7_Ionization_Energy_ev 11.354

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -7.4055

PM7_Electronigativity_ev 7.4055

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 6.944590382423705

OPENEYE_Name [(2~{S})-6-methoxytetralin-2-yl]-dipropyl-ammonium

SMILES c1cc(cc2c1CC(CC2)[NH+](CCC)CCC)OC

Canonical_SMILES CCC[NH+]([C@H]1CCc2c(C1)ccc(c2)OC)CCC

InChI 1/C17H27NO/c1-4-10-18(11-5-2)16-8-6-15-13-17(19-3)9-7-14(15)12-16/h7,9,13,16H,4-6,8,10-12H2,1-3H3/p+1/fC17H28NO/h18H/q+1

InChI_3D 1S/C17H27NO/c1-4-10-18(11-5-2)16-8-6-15-13-17(19-3)9-7-14(15)12-16/h7,9,13,16H,4-6,8,10-12H2,1-3H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,8,1,9,2,16,17,7,3,4,5,10,6,18,19/E:(1,2)(4,5)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s8;s7s9;;;;s11;s12;s14;s15;s10s16s17;s6s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;6.8912,1.6261,0;5.0984,5.4713,0;-.8639,-1.5012,0;5.9515,1.9681,0;4.7563,4.5317,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;-.8653,-.5012,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;7.0622,2.0959,0;6.7201,1.1562,0;7.361,1.455,0;4.6286,5.6424,0;5.5683,5.3003,0;5.2695,5.9412,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;5.7804,1.4983,0;6.1225,2.438,0;4.2865,4.7027,0;5.2262,4.3606,0;4.8408,1.8404,0;5.1829,2.7801,0;4.8841,3.4209,0;3.9444,3.763,0;3.6023,2.8234,0;

Duplicates CHEMBL106047_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106047_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106047_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106047_s0_p7.sdf

Formula	C₁₇H₂₈NO
MW	262.41
InChIKey	SMAYDEMZELAUEB-KGIRZMHPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	2.2574
PSA	13.67
MR	83.3617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.29265
PM7_Total_Energy_ev	-2941.88392
PM7_Electronic_Energy_ev	-23102.14001
PM7_Dipole_Debye	9.92651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.354
PM7_LUMO_Energy_ev	-3.457
PM7_COSMO_Area_square_ang	315.31
PM7_COSMO_Volue_cubic_ang	362.94
PM7_Electron_Affinity_ev	3.457
PM7_Ionization_Energy_ev	11.354
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-7.4055
PM7_Electronigativity_ev	7.4055
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	6.944590382423705
OPENEYE_Name	[(2~{S})-6-methoxytetralin-2-yl]-dipropyl-ammonium
SMILES	c1cc(cc2c1CC(CC2)[NH+](CCC)CCC)OC
Canonical_SMILES	CCC[NH+]([C@H]1CCc2c(C1)ccc(c2)OC)CCC
InChI	1/C17H27NO/c1-4-10-18(11-5-2)16-8-6-15-13-17(19-3)9-7-14(15)12-16/h7,9,13,16H,4-6,8,10-12H2,1-3H3/p+1/fC17H28NO/h18H/q+1
InChI_3D	1S/C17H27NO/c1-4-10-18(11-5-2)16-8-6-15-13-17(19-3)9-7-14(15)12-16/h7,9,13,16H,4-6,8,10-12H2,1-3H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,8,1,9,2,16,17,7,3,4,5,10,6,18,19/E:(1,2)(4,5)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s8;s7s9;;;;s11;s12;s14;s15;s10s16s17;s6s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;6.8912,1.6261,0;5.0984,5.4713,0;-.8639,-1.5012,0;5.9515,1.9681,0;4.7563,4.5317,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;-.8653,-.5012,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;7.0622,2.0959,0;6.7201,1.1562,0;7.361,1.455,0;4.6286,5.6424,0;5.5683,5.3003,0;5.2695,5.9412,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;5.7804,1.4983,0;6.1225,2.438,0;4.2865,4.7027,0;5.2262,4.3606,0;4.8408,1.8404,0;5.1829,2.7801,0;4.8841,3.4209,0;3.9444,3.763,0;3.6023,2.8234,0;
Duplicates	CHEMBL106047_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106047_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106047_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106047_s0_p7.sdf