CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109360_p0 (10045)

Formula C₁₇H₂₄N₂O₂

MW 288.39

InChIKey AFACMZRKVDGTKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.2235

PSA 45.33

MR 86.2417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.61921

PM7_Total_Energy_ev -3375.06583

PM7_Electronic_Energy_ev -25530.77345

PM7_Dipole_Debye 2.32386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 337.35

PM7_COSMO_Volue_cubic_ang 380.65

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -4.269

PM7_Electronigativity_ev 4.269

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 2.2355693081452404

OPENEYE_Name [3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl] 2,2-dimethylpropanoate

SMILES c1cc(cc2c1[nH]cc2CCN(C)C)OC(=O)C(C)(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:45nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9515,-3.9088,0;4.5988,-3.3737,0;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;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;

Duplicates CHEMBL109360_p0;CHEMBL3251099_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109360_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109360_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109360_p0.sdf

Formula	C₁₇H₂₄N₂O₂
MW	288.39
InChIKey	AFACMZRKVDGTKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.2235
PSA	45.33
MR	86.2417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.61921
PM7_Total_Energy_ev	-3375.06583
PM7_Electronic_Energy_ev	-25530.77345
PM7_Dipole_Debye	2.32386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	337.35
PM7_COSMO_Volue_cubic_ang	380.65
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-4.269
PM7_Electronigativity_ev	4.269
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	2.2355693081452404
OPENEYE_Name	[3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-yl] 2,2-dimethylpropanoate
SMILES	c1cc(cc2c1[nH]cc2CCN(C)C)OC(=O)C(C)(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:45nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9515,-3.9088,0;4.5988,-3.3737,0;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;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;
Duplicates	CHEMBL109360_p0;CHEMBL3251099_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109360_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109360_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109360_p0.sdf