CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199654_m1 (2542641)

Formula C₂₁H₂₅N₂O₃

MW 353.44

InChIKey GDPIECWQJJJDSW-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 3.95

logP 4.0015

PSA 37.55

MR 102.769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.10063

PM7_Total_Energy_ev -4167.96707

PM7_Electronic_Energy_ev -34545.87055

PM7_Dipole_Debye 3.26316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.737

PM7_LUMO_Energy_ev -3.373

PM7_COSMO_Area_square_ang 380.47

PM7_COSMO_Volue_cubic_ang 443.86

PM7_Electron_Affinity_ev 3.373

PM7_Ionization_Energy_ev 11.737

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -7.555

PM7_Electronigativity_ev 7.555

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 6.824249760879962

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

SMILES c1ccc(cc1)Cn2cc[n+](c2C)Cc3c(cc(cc3OC)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1Cn1ccn(c1C)Cc1ccccc1)OC

InChI 1/C21H25N2O3/c1-16-22(14-17-8-6-5-7-9-17)10-11-23(16)15-19-20(25-3)12-18(24-2)13-21(19)26-4/h5-13H,14-15H2,1-4H3/q+1

InChI_3D 1S/C21H25N2O3/c1-16-22(14-17-8-6-5-7-9-17)10-11-23(16)15-19-20(25-3)12-18(24-2)13-21(19)26-4/h5-13H,14-15H2,1-4H3

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,5,8,9,6,7,20,21,15,10,12,11,13,14,22,23,24,25,26/E:(3,4)(6,7)(8,9)(12,13)(20,21)(25,26)/CRV:23+1/rA:51nCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d4s5;;d6s7;s6d11;d7s11;;s15;;;;s10;s11;s8s15s20;s9d15s21;s12s17;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:3.3549,-3.2472,0;2.3606,-3.3535,0;3.7654,-2.3353,0;1.7707,-2.5396,0;3.1755,-1.5214,0;-.3767,5.0413,0;1.3584,5.049,0;;-.3065,.9519,0;2.1751,-1.6194,0;.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;-.3893,7.0426,0;-2.1072,4.036,0;3.1009,4.0517,0;1.5883,-.8097,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;.4797,6.5477,0;-1.2396,3.5387,0;2.2371,3.5478,0;3.6484,-3.652,0;2.1573,-3.8103,0;4.2628,-2.2843,0;1.2735,-2.5927,0;3.3807,-1.0654,0;-.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;-.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;1.1834,-1.1031,0;1.9931,-.5163,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5199654_m1;CHEMBL5222571

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199654_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199654_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199654_m1.sdf

Formula	C₂₁H₂₅N₂O₃
MW	353.44
InChIKey	GDPIECWQJJJDSW-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	3.95
logP	4.0015
PSA	37.55
MR	102.769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.10063
PM7_Total_Energy_ev	-4167.96707
PM7_Electronic_Energy_ev	-34545.87055
PM7_Dipole_Debye	3.26316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.737
PM7_LUMO_Energy_ev	-3.373
PM7_COSMO_Area_square_ang	380.47
PM7_COSMO_Volue_cubic_ang	443.86
PM7_Electron_Affinity_ev	3.373
PM7_Ionization_Energy_ev	11.737
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-7.555
PM7_Electronigativity_ev	7.555
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	6.824249760879962
OPENEYE_Name	1-benzyl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]imidazol-3-ium
SMILES	c1ccc(cc1)Cn2cc[n+](c2C)Cc3c(cc(cc3OC)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1Cn1ccn(c1C)Cc1ccccc1)OC
InChI	1/C21H25N2O3/c1-16-22(14-17-8-6-5-7-9-17)10-11-23(16)15-19-20(25-3)12-18(24-2)13-21(19)26-4/h5-13H,14-15H2,1-4H3/q+1
InChI_3D	1S/C21H25N2O3/c1-16-22(14-17-8-6-5-7-9-17)10-11-23(16)15-19-20(25-3)12-18(24-2)13-21(19)26-4/h5-13H,14-15H2,1-4H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,5,8,9,6,7,20,21,15,10,12,11,13,14,22,23,24,25,26/E:(3,4)(6,7)(8,9)(12,13)(20,21)(25,26)/CRV:23+1/rA:51nCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d4s5;;d6s7;s6d11;d7s11;;s15;;;;s10;s11;s8s15s20;s9d15s21;s12s17;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:3.3549,-3.2472,0;2.3606,-3.3535,0;3.7654,-2.3353,0;1.7707,-2.5396,0;3.1755,-1.5214,0;-.3767,5.0413,0;1.3584,5.049,0;;-.3065,.9519,0;2.1751,-1.6194,0;.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;-.3893,7.0426,0;-2.1072,4.036,0;3.1009,4.0517,0;1.5883,-.8097,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;.4797,6.5477,0;-1.2396,3.5387,0;2.2371,3.5478,0;3.6484,-3.652,0;2.1573,-3.8103,0;4.2628,-2.2843,0;1.2735,-2.5927,0;3.3807,-1.0654,0;-.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;-.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;1.1834,-1.1031,0;1.9931,-.5163,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5199654_m1;CHEMBL5222571
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199654_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199654_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199654_m1.sdf