CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185484 (2527272)

Formula C₂₄H₃₁N₂

MW 347.52

InChIKey ITHDFTLXPMEIQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 5.6254

PSA 9.86

MR 112.453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.42705

PM7_Total_Energy_ev -3733.20217

PM7_Electronic_Energy_ev -34857.48039

PM7_Dipole_Debye 6.27305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.064

PM7_LUMO_Energy_ev -3.572

PM7_COSMO_Area_square_ang 379.14

PM7_COSMO_Volue_cubic_ang 484.12

PM7_Electron_Affinity_ev 3.572

PM7_Ionization_Energy_ev 12.064

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -7.818

PM7_Electronigativity_ev 7.818

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 7.19749458313707

OPENEYE_Name 4,5-dimethyl-1,3-bis(2-phenylethyl)-2-propyl-imidazol-1-ium

SMILES c1ccc(cc1)CCn2c(c([n+](c2CCC)CCc3ccccc3)C)C

Canonical_SMILES CCCc1n(CCc2ccccc2)c(c(n1CCc1ccccc1)C)C

InChI 1/C24H31N2/c1-4-11-24-25(18-16-22-12-7-5-8-13-22)20(2)21(3)26(24)19-17-23-14-9-6-10-15-23/h5-10,12-15H,4,11,16-19H2,1-3H3/q+1

InChI_3D 1S/C24H31N2/c1-4-11-24-25(18-16-22-12-7-5-8-13-22)20(2)21(3)26(24)19-17-23-14-9-6-10-15-23/h5-10,12-15H,4,11,16-19H2,1-3H3

AuxInfo 1/0/N:18,16,17,22,1,2,3,4,5,6,21,7,8,9,10,19,20,23,24,13,14,11,12,15,25,26/E:(2,3)(5,6)(7,8,9,10)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:26+1/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;s14;;s11;s12;s15;s18s21;s19;s20;s13s15s23;s14d15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:3.9418,-4.0569,0;.493,6.553,0;2.9474,-4.1631,0;4.3522,-3.1449,0;1.3613,6.0568,0;-.3737,6.0542,0;2.3575,-3.3492,0;3.7623,-2.331,0;1.3628,5.0516,0;-.3722,5.049,0;2.762,-2.4291,0;.4961,4.5426,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;3.5238,.6159,0;2.1751,-1.6194,0;.4976,3.5426,0;2.2646,1.2597,0;3.216,1.5674,0;1.5883,-.8097,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;4.2352,-4.4617,0;.4923,7.053,0;2.7442,-4.62,0;4.8496,-3.094,0;1.7936,6.3081,0;-.8067,6.3041,0;1.8604,-3.4024,0;3.9676,-1.8751,0;1.797,4.8036,0;-.8055,4.7996,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;3.9995,.7698,0;3.0481,.4621,0;3.6777,.1402,0;1.7703,-1.9128,0;2.58,-1.3259,0;.9976,3.5434,0;-.0024,3.5418,0;2.1107,1.7354,0;2.4184,.7839,0;3.0622,2.0431,0;3.6918,1.7213,0;1.1834,-1.1031,0;1.9931,-.5163,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5185484

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185484.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185484.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185484.sdf

Formula	C₂₄H₃₁N₂
MW	347.52
InChIKey	ITHDFTLXPMEIQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	5.6254
PSA	9.86
MR	112.453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.42705
PM7_Total_Energy_ev	-3733.20217
PM7_Electronic_Energy_ev	-34857.48039
PM7_Dipole_Debye	6.27305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.064
PM7_LUMO_Energy_ev	-3.572
PM7_COSMO_Area_square_ang	379.14
PM7_COSMO_Volue_cubic_ang	484.12
PM7_Electron_Affinity_ev	3.572
PM7_Ionization_Energy_ev	12.064
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-7.818
PM7_Electronigativity_ev	7.818
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	7.19749458313707
OPENEYE_Name	4,5-dimethyl-1,3-bis(2-phenylethyl)-2-propyl-imidazol-1-ium
SMILES	c1ccc(cc1)CCn2c(c([n+](c2CCC)CCc3ccccc3)C)C
Canonical_SMILES	CCCc1n(CCc2ccccc2)c(c(n1CCc1ccccc1)C)C
InChI	1/C24H31N2/c1-4-11-24-25(18-16-22-12-7-5-8-13-22)20(2)21(3)26(24)19-17-23-14-9-6-10-15-23/h5-10,12-15H,4,11,16-19H2,1-3H3/q+1
InChI_3D	1S/C24H31N2/c1-4-11-24-25(18-16-22-12-7-5-8-13-22)20(2)21(3)26(24)19-17-23-14-9-6-10-15-23/h5-10,12-15H,4,11,16-19H2,1-3H3
AuxInfo	1/0/N:18,16,17,22,1,2,3,4,5,6,21,7,8,9,10,19,20,23,24,13,14,11,12,15,25,26/E:(2,3)(5,6)(7,8,9,10)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:26+1/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;s14;;s11;s12;s15;s18s21;s19;s20;s13s15s23;s14d15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:3.9418,-4.0569,0;.493,6.553,0;2.9474,-4.1631,0;4.3522,-3.1449,0;1.3613,6.0568,0;-.3737,6.0542,0;2.3575,-3.3492,0;3.7623,-2.331,0;1.3628,5.0516,0;-.3722,5.049,0;2.762,-2.4291,0;.4961,4.5426,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;3.5238,.6159,0;2.1751,-1.6194,0;.4976,3.5426,0;2.2646,1.2597,0;3.216,1.5674,0;1.5883,-.8097,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;4.2352,-4.4617,0;.4923,7.053,0;2.7442,-4.62,0;4.8496,-3.094,0;1.7936,6.3081,0;-.8067,6.3041,0;1.8604,-3.4024,0;3.9676,-1.8751,0;1.797,4.8036,0;-.8055,4.7996,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;3.9995,.7698,0;3.0481,.4621,0;3.6777,.1402,0;1.7703,-1.9128,0;2.58,-1.3259,0;.9976,3.5434,0;-.0024,3.5418,0;2.1107,1.7354,0;2.4184,.7839,0;3.0622,2.0431,0;3.6918,1.7213,0;1.1834,-1.1031,0;1.9931,-.5163,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5185484
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185484.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185484.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185484.sdf