CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199051_m1 (2541993)

Formula C₂₄H₃₉N₂O₃

MW 403.58

InChIKey RYXPRCDWWVFNHX-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.61

logP 6.0939

PSA 37.55

MR 121.545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.32915

PM7_Total_Energy_ev -4726.88082

PM7_Electronic_Energy_ev -45340.82987

PM7_Dipole_Debye 9.50167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.786

PM7_LUMO_Energy_ev -3.549

PM7_COSMO_Area_square_ang 446.44

PM7_COSMO_Volue_cubic_ang 556.69

PM7_Electron_Affinity_ev 3.549

PM7_Ionization_Energy_ev 11.786

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -7.6675

PM7_Electronigativity_ev 7.6675

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 7.137374802719437

OPENEYE_Name 1-decyl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]imidazol-3-ium

SMILES c1c(cc(c(c1OC)C[n+]2ccn(c2C)CCCCCCCCCC)OC)OC

Canonical_SMILES CCCCCCCCCCn1ccn(c1C)Cc1c(OC)cc(cc1OC)OC

InChI 1/C24H39N2O3/c1-6-7-8-9-10-11-12-13-14-25-15-16-26(20(25)2)19-22-23(28-4)17-21(27-3)18-24(22)29-5/h15-18H,6-14,19H2,1-5H3/q+1

InChI_3D 1S/C24H39N2O3/c1-6-7-8-9-10-11-12-13-14-25-15-16-26(20(25)2)19-22-23(28-4)17-21(27-3)18-24(22)29-5/h15-18H,6-14,19H2,1-5H3

AuxInfo 1/0/N:11,10,12,13,14,16,17,18,19,20,21,22,23,24,3,4,1,2,15,9,6,5,7,8,25,26,27,28,29/E:(4,5)(17,18)(23,24)(28,29)/CRV:26+1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1s2;s1d5;d2s5;;s9;;;;;s5;s11;s16;s17;s18;s19;s20;s21;s22;s23;s3s9s24;s4d9s15;s6s12;s7s13;s8s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-.3767,5.0413,0;1.3584,5.049,0;;-.3065,.9519,0;.4976,3.5426,0;.4856,5.5477,0;-.3751,4.0413,0;1.3688,4.0439,0;1.3131,.9519,0;2.2646,1.2597,0;6.87,-8.0969,0;-.3893,7.0426,0;-2.1072,4.036,0;3.1009,4.0517,0;.4992,2.5426,0;6.2831,-7.2872,0;5.6963,-6.4775,0;5.1094,-5.6678,0;4.5226,-4.8581,0;3.9357,-4.0484,0;3.3488,-3.2388,0;2.762,-2.4291,0;2.1751,-1.6194,0;1.5883,-.8097,0;1.0014,0,0;.5007,1.5426,0;.4797,6.5477,0;-1.2396,3.5387,0;2.2371,3.5478,0;-.8108,5.2894,0;1.7895,5.3022,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;7.2748,-7.8035,0;6.4652,-8.3903,0;7.1634,-8.5017,0;-.6367,6.6081,0;-.1418,7.477,0;-.8238,7.29,0;-1.8585,4.4698,0;-2.3559,3.6023,0;-2.5409,4.2847,0;2.8489,4.4836,0;3.5328,4.3036,0;3.3528,3.6198,0;.9992,2.5434,0;-.0008,2.5418,0;5.8783,-7.5806,0;6.688,-6.9938,0;5.2914,-6.7709,0;6.1011,-6.1841,0;4.7046,-5.9612,0;5.5143,-5.3744,0;4.1177,-5.1516,0;4.9274,-4.5647,0;3.5309,-4.3419,0;4.3405,-3.755,0;2.944,-3.5322,0;3.7537,-2.9453,0;2.3571,-2.7225,0;3.1668,-2.1356,0;1.7703,-1.9128,0;2.58,-1.3259,0;1.1834,-1.1031,0;1.9931,-.5163,0;

Duplicates CHEMBL5199051_m1;CHEMBL5222270

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199051_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199051_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199051_m1.sdf

Formula	C₂₄H₃₉N₂O₃
MW	403.58
InChIKey	RYXPRCDWWVFNHX-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.61
logP	6.0939
PSA	37.55
MR	121.545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.32915
PM7_Total_Energy_ev	-4726.88082
PM7_Electronic_Energy_ev	-45340.82987
PM7_Dipole_Debye	9.50167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.786
PM7_LUMO_Energy_ev	-3.549
PM7_COSMO_Area_square_ang	446.44
PM7_COSMO_Volue_cubic_ang	556.69
PM7_Electron_Affinity_ev	3.549
PM7_Ionization_Energy_ev	11.786
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-7.6675
PM7_Electronigativity_ev	7.6675
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	7.137374802719437
OPENEYE_Name	1-decyl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]imidazol-3-ium
SMILES	c1c(cc(c(c1OC)C[n+]2ccn(c2C)CCCCCCCCCC)OC)OC
Canonical_SMILES	CCCCCCCCCCn1ccn(c1C)Cc1c(OC)cc(cc1OC)OC
InChI	1/C24H39N2O3/c1-6-7-8-9-10-11-12-13-14-25-15-16-26(20(25)2)19-22-23(28-4)17-21(27-3)18-24(22)29-5/h15-18H,6-14,19H2,1-5H3/q+1
InChI_3D	1S/C24H39N2O3/c1-6-7-8-9-10-11-12-13-14-25-15-16-26(20(25)2)19-22-23(28-4)17-21(27-3)18-24(22)29-5/h15-18H,6-14,19H2,1-5H3
AuxInfo	1/0/N:11,10,12,13,14,16,17,18,19,20,21,22,23,24,3,4,1,2,15,9,6,5,7,8,25,26,27,28,29/E:(4,5)(17,18)(23,24)(28,29)/CRV:26+1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1s2;s1d5;d2s5;;s9;;;;;s5;s11;s16;s17;s18;s19;s20;s21;s22;s23;s3s9s24;s4d9s15;s6s12;s7s13;s8s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-.3767,5.0413,0;1.3584,5.049,0;;-.3065,.9519,0;.4976,3.5426,0;.4856,5.5477,0;-.3751,4.0413,0;1.3688,4.0439,0;1.3131,.9519,0;2.2646,1.2597,0;6.87,-8.0969,0;-.3893,7.0426,0;-2.1072,4.036,0;3.1009,4.0517,0;.4992,2.5426,0;6.2831,-7.2872,0;5.6963,-6.4775,0;5.1094,-5.6678,0;4.5226,-4.8581,0;3.9357,-4.0484,0;3.3488,-3.2388,0;2.762,-2.4291,0;2.1751,-1.6194,0;1.5883,-.8097,0;1.0014,0,0;.5007,1.5426,0;.4797,6.5477,0;-1.2396,3.5387,0;2.2371,3.5478,0;-.8108,5.2894,0;1.7895,5.3022,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;7.2748,-7.8035,0;6.4652,-8.3903,0;7.1634,-8.5017,0;-.6367,6.6081,0;-.1418,7.477,0;-.8238,7.29,0;-1.8585,4.4698,0;-2.3559,3.6023,0;-2.5409,4.2847,0;2.8489,4.4836,0;3.5328,4.3036,0;3.3528,3.6198,0;.9992,2.5434,0;-.0008,2.5418,0;5.8783,-7.5806,0;6.688,-6.9938,0;5.2914,-6.7709,0;6.1011,-6.1841,0;4.7046,-5.9612,0;5.5143,-5.3744,0;4.1177,-5.1516,0;4.9274,-4.5647,0;3.5309,-4.3419,0;4.3405,-3.755,0;2.944,-3.5322,0;3.7537,-2.9453,0;2.3571,-2.7225,0;3.1668,-2.1356,0;1.7703,-1.9128,0;2.58,-1.3259,0;1.1834,-1.1031,0;1.9931,-.5163,0;
Duplicates	CHEMBL5199051_m1;CHEMBL5222270
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199051_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199051_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199051_m1.sdf