CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196591_p0 (2539396)

Formula C₁₉H₂₉NO₂

MW 303.44

InChIKey GMVWSMQNIMCYFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 5.152

PSA 25.61

MR 93.99

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.09142

PM7_Total_Energy_ev -3501.3503

PM7_Electronic_Energy_ev -28842.8254

PM7_Dipole_Debye 2.49434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 350.67

PM7_COSMO_Volue_cubic_ang 414.1

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.2446150907354347

OPENEYE_Name ~{N}-butyl-~{N}-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]butan-1-amine

SMILES c1c2c(coc2cc(c1OC)C)CN(CCCC)CCCC

Canonical_SMILES CCCCN(Cc1coc2c1cc(OC)c(c2)C)CCCC

InChI 1/C19H29NO2/c1-5-7-9-20(10-8-6-2)13-16-14-22-19-11-15(3)18(21-4)12-17(16)19/h11-12,14H,5-10,13H2,1-4H3

InChI_3D 1S/C19H29NO2/c1-5-7-9-20(10-8-6-2)13-16-14-22-19-11-15(3)18(21-4)12-17(16)19/h11-12,14H,5-10,13H2,1-4H3

AuxInfo 1/0/N:10,11,9,12,14,15,16,17,18,19,2,1,13,3,5,6,4,8,7,20,22,21/E:(1,2)(5,6)(7,8)(9,10)/rA:51nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;s5;;;;s6;s10;s11;s14;s15;s16;s17;s13s18s19;s3s7;s8s12;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;;-.8675,1.5032,0;.6351,-5.1871,0;7.2243,-3.0465,0;-2.381,-.3784,0;3.0028,-1.2636,0;1.3042,-4.444,0;6.2462,-2.8385,0;1.9734,-3.7009,0;5.268,-2.6306,0;2.6426,-2.9578,0;4.2899,-2.4226,0;3.3117,-2.2146,0;2.6938,1.3169,0;-1.5143,-.8772,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-.6188,1.937,0;-1.3012,1.752,0;-1.1162,1.0695,0;1.0066,-5.5217,0;.2635,-4.8525,0;.3005,-5.5586,0;7.1203,-3.5355,0;7.3283,-2.5574,0;7.7134,-3.1505,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.6758,-4.7786,0;.9327,-4.1094,0;6.3501,-2.3495,0;6.1422,-3.3276,0;2.345,-4.0355,0;1.6019,-3.3663,0;5.372,-2.1415,0;5.164,-3.1196,0;3.0141,-3.2923,0;2.271,-2.6232,0;4.3939,-1.9335,0;4.1859,-2.9117,0;

Duplicates CHEMBL5196591_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196591_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196591_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196591_p0.sdf

Formula	C₁₉H₂₉NO₂
MW	303.44
InChIKey	GMVWSMQNIMCYFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	5.152
PSA	25.61
MR	93.99
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.09142
PM7_Total_Energy_ev	-3501.3503
PM7_Electronic_Energy_ev	-28842.8254
PM7_Dipole_Debye	2.49434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	350.67
PM7_COSMO_Volue_cubic_ang	414.1
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.2446150907354347
OPENEYE_Name	~{N}-butyl-~{N}-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]butan-1-amine
SMILES	c1c2c(coc2cc(c1OC)C)CN(CCCC)CCCC
Canonical_SMILES	CCCCN(Cc1coc2c1cc(OC)c(c2)C)CCCC
InChI	1/C19H29NO2/c1-5-7-9-20(10-8-6-2)13-16-14-22-19-11-15(3)18(21-4)12-17(16)19/h11-12,14H,5-10,13H2,1-4H3
InChI_3D	1S/C19H29NO2/c1-5-7-9-20(10-8-6-2)13-16-14-22-19-11-15(3)18(21-4)12-17(16)19/h11-12,14H,5-10,13H2,1-4H3
AuxInfo	1/0/N:10,11,9,12,14,15,16,17,18,19,2,1,13,3,5,6,4,8,7,20,22,21/E:(1,2)(5,6)(7,8)(9,10)/rA:51nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;s5;;;;s6;s10;s11;s14;s15;s16;s17;s13s18s19;s3s7;s8s12;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;;-.8675,1.5032,0;.6351,-5.1871,0;7.2243,-3.0465,0;-2.381,-.3784,0;3.0028,-1.2636,0;1.3042,-4.444,0;6.2462,-2.8385,0;1.9734,-3.7009,0;5.268,-2.6306,0;2.6426,-2.9578,0;4.2899,-2.4226,0;3.3117,-2.2146,0;2.6938,1.3169,0;-1.5143,-.8772,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-.6188,1.937,0;-1.3012,1.752,0;-1.1162,1.0695,0;1.0066,-5.5217,0;.2635,-4.8525,0;.3005,-5.5586,0;7.1203,-3.5355,0;7.3283,-2.5574,0;7.7134,-3.1505,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.6758,-4.7786,0;.9327,-4.1094,0;6.3501,-2.3495,0;6.1422,-3.3276,0;2.345,-4.0355,0;1.6019,-3.3663,0;5.372,-2.1415,0;5.164,-3.1196,0;3.0141,-3.2923,0;2.271,-2.6232,0;4.3939,-1.9335,0;4.1859,-2.9117,0;
Duplicates	CHEMBL5196591_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196591_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196591_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196591_p0.sdf