CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196591_p7 (2539397)

Formula C₁₉H₃₀NO₂

MW 304.45

InChIKey GMVWSMQNIMCYFV-GPMFORRQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 3.7349

PSA 26.81

MR 95.2477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.70167

PM7_Total_Energy_ev -3509.03927

PM7_Electronic_Energy_ev -29161.15312

PM7_Dipole_Debye 7.61204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.966

PM7_LUMO_Energy_ev -3.699

PM7_COSMO_Area_square_ang 353.88

PM7_COSMO_Volue_cubic_ang 416.81

PM7_Electron_Affinity_ev 3.699

PM7_Ionization_Energy_ev 11.966

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -7.8325

PM7_Electronigativity_ev 7.8325

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 7.420836609410911

OPENEYE_Name dibutyl-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]ammonium

SMILES c1c2c(coc2cc(c1OC)C)C[NH+](CCCC)CCCC

Canonical_SMILES CCCC[NH+](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/p+1/fC19H30NO2/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;7.116,-.9788,0;-.4925,-3.4505,0;-2.381,-.3784,0;3.0028,-1.2636,0;6.165,-1.2877,0;.4585,-3.1416,0;5.2139,-1.5967,0;1.4096,-2.8326,0;4.2628,-1.9057,0;2.3607,-2.5236,0;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;6.9615,-.5032,0;7.2705,-1.4543,0;7.5916,-.8243,0;-.3381,-3.9261,0;-.647,-2.975,0;-.9681,-3.605,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.0105,-.8122,0;6.3194,-1.7633,0;.304,-2.666,0;.613,-3.6171,0;5.3684,-2.0722,0;5.0594,-1.1212,0;1.2551,-2.357,0;1.5641,-3.3081,0;4.4173,-2.3812,0;4.1083,-1.4301,0;2.2062,-2.0481,0;2.5152,-2.9991,0;3.4662,-2.6902,0;

Duplicates CHEMBL5196591_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196591_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196591_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196591_p7.sdf

Formula	C₁₉H₃₀NO₂
MW	304.45
InChIKey	GMVWSMQNIMCYFV-GPMFORRQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	3.7349
PSA	26.81
MR	95.2477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.70167
PM7_Total_Energy_ev	-3509.03927
PM7_Electronic_Energy_ev	-29161.15312
PM7_Dipole_Debye	7.61204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.966
PM7_LUMO_Energy_ev	-3.699
PM7_COSMO_Area_square_ang	353.88
PM7_COSMO_Volue_cubic_ang	416.81
PM7_Electron_Affinity_ev	3.699
PM7_Ionization_Energy_ev	11.966
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-7.8325
PM7_Electronigativity_ev	7.8325
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	7.420836609410911
OPENEYE_Name	dibutyl-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]ammonium
SMILES	c1c2c(coc2cc(c1OC)C)C[NH+](CCCC)CCCC
Canonical_SMILES	CCCC[NH+](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/p+1/fC19H30NO2/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;7.116,-.9788,0;-.4925,-3.4505,0;-2.381,-.3784,0;3.0028,-1.2636,0;6.165,-1.2877,0;.4585,-3.1416,0;5.2139,-1.5967,0;1.4096,-2.8326,0;4.2628,-1.9057,0;2.3607,-2.5236,0;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;6.9615,-.5032,0;7.2705,-1.4543,0;7.5916,-.8243,0;-.3381,-3.9261,0;-.647,-2.975,0;-.9681,-3.605,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.0105,-.8122,0;6.3194,-1.7633,0;.304,-2.666,0;.613,-3.6171,0;5.3684,-2.0722,0;5.0594,-1.1212,0;1.2551,-2.357,0;1.5641,-3.3081,0;4.4173,-2.3812,0;4.1083,-1.4301,0;2.2062,-2.0481,0;2.5152,-2.9991,0;3.4662,-2.6902,0;
Duplicates	CHEMBL5196591_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196591_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196591_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196591_p7.sdf