CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109360_p7 (10046)

Formula C₁₇H₂₅N₂O₂

MW 289.4

InChIKey AFACMZRKVDGTKP-DCNDOJEPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 1.8064

PSA 46.53

MR 87.4994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.24819

PM7_Total_Energy_ev -3382.50918

PM7_Electronic_Energy_ev -26266.84506

PM7_Dipole_Debye 13.93788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.157

PM7_LUMO_Energy_ev -3.572

PM7_COSMO_Area_square_ang 334.65

PM7_COSMO_Volue_cubic_ang 383.33

PM7_Electron_Affinity_ev 3.572

PM7_Ionization_Energy_ev 11.157

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -7.3645

PM7_Electronigativity_ev 7.3645

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 7.150410052735663

OPENEYE_Name 2-[5-(2,2-dimethylpropanoyloxy)-1~{H}-indol-3-yl]ethyl-dimethyl-ammonium

SMILES c1cc(cc2c1[nH]cc2CC[NH+](C)C)OC(=O)C(C)(C)C

Canonical_SMILES C[NH+](CCc1c[nH]c2c1cc(cc2)OC(=O)C(C)(C)C)C

InChI 1/C17H24N2O2/c1-17(2,3)16(20)21-13-6-7-15-14(10-13)12(11-18-15)8-9-19(4)5/h6-7,10-11,18H,8-9H2,1-5H3/p+1/fC17H25N2O2/h19H/q+1

InChI_3D 1S/C17H24N2O2/c1-17(2,3)16(20)21-13-6-7-15-14(10-13)12(11-18-15)8-9-19(4)5/h6-7,10-11,18H,8-9H2,1-5H3/p+1

AuxInfo 1/1/N:10,11,12,13,14,2,1,15,16,3,4,6,8,5,7,9,17,18,19,20,21/E:(1,2,3)(4,5)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;;;;s6;s15;s9s10s11s12;s4s7;s13s14s16;d9;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;-.8639,-1.5013,0;-2.2304,-1.1372,0;-1.2279,-2.8678,0;-2.5945,-2.5038,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;-1.7292,-2.0025,0;2.6938,1.3169,0;3.6207,-3.1657,0;.0029,-2,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-2.6631,-1.3878,0;-1.7978,-.8866,0;-2.481,-.7045,0;-1.6606,-3.1184,0;-.7953,-2.6172,0;-.9773,-3.3005,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;

Duplicates CHEMBL109360_p7;CHEMBL3251099_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109360_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109360_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109360_p7.sdf

Formula	C₁₇H₂₅N₂O₂
MW	289.4
InChIKey	AFACMZRKVDGTKP-DCNDOJEPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	1.8064
PSA	46.53
MR	87.4994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.24819
PM7_Total_Energy_ev	-3382.50918
PM7_Electronic_Energy_ev	-26266.84506
PM7_Dipole_Debye	13.93788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.157
PM7_LUMO_Energy_ev	-3.572
PM7_COSMO_Area_square_ang	334.65
PM7_COSMO_Volue_cubic_ang	383.33
PM7_Electron_Affinity_ev	3.572
PM7_Ionization_Energy_ev	11.157
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-7.3645
PM7_Electronigativity_ev	7.3645
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	7.150410052735663
OPENEYE_Name	2-[5-(2,2-dimethylpropanoyloxy)-1~{H}-indol-3-yl]ethyl-dimethyl-ammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH+](C)C)OC(=O)C(C)(C)C
Canonical_SMILES	C[NH+](CCc1c[nH]c2c1cc(cc2)OC(=O)C(C)(C)C)C
InChI	1/C17H24N2O2/c1-17(2,3)16(20)21-13-6-7-15-14(10-13)12(11-18-15)8-9-19(4)5/h6-7,10-11,18H,8-9H2,1-5H3/p+1/fC17H25N2O2/h19H/q+1
InChI_3D	1S/C17H24N2O2/c1-17(2,3)16(20)21-13-6-7-15-14(10-13)12(11-18-15)8-9-19(4)5/h6-7,10-11,18H,8-9H2,1-5H3/p+1
AuxInfo	1/1/N:10,11,12,13,14,2,1,15,16,3,4,6,8,5,7,9,17,18,19,20,21/E:(1,2,3)(4,5)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;;;;s6;s15;s9s10s11s12;s4s7;s13s14s16;d9;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;-.8639,-1.5013,0;-2.2304,-1.1372,0;-1.2279,-2.8678,0;-2.5945,-2.5038,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;-1.7292,-2.0025,0;2.6938,1.3169,0;3.6207,-3.1657,0;.0029,-2,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-2.6631,-1.3878,0;-1.7978,-.8866,0;-2.481,-.7045,0;-1.6606,-3.1184,0;-.7953,-2.6172,0;-.9773,-3.3005,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;
Duplicates	CHEMBL109360_p7;CHEMBL3251099_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109360_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109360_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109360_p7.sdf