CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190012_p7 (2532177)

Formula C₂₂H₂₆N₅

MW 360.48

InChIKey QXFCGUSOZWDSLY-HNRWFHIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 3.7366

PSA 84.37

MR 113.506

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.30227

PM7_Total_Energy_ev -3977.16834

PM7_Electronic_Energy_ev -35613.07373

PM7_Dipole_Debye 23.4979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.158

PM7_LUMO_Energy_ev -4.22

PM7_COSMO_Area_square_ang 384.73

PM7_COSMO_Volue_cubic_ang 459.01

PM7_Electron_Affinity_ev 4.22

PM7_Ionization_Energy_ev 10.158

PM7_Energy_Gap_ev 5.938

PM7_Global_Hardness_ev 2.969

PM7_Global_Softness_ev 0.33681374200067365

PM7_Chemical_Potential_ev -7.189

PM7_Electronigativity_ev 7.189

PM7_Back_Donation_Energy_ev -0.74225

PM7_Electrophilicity_ev 8.703556921522399

OPENEYE_Name [4-[(4-amino-2-isobutyl-imidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylammonium

SMILES c1ccc2c(c1)c3c(c(n2)N)nc(n3Cc4ccc(cc4)C[NH3+])CC(C)C

Canonical_SMILES [NH3+]Cc1ccc(cc1)Cn1c(CC(C)C)nc2c1c1ccccc1nc2N

InChI 1/C22H25N5/c1-14(2)11-19-26-20-21(17-5-3-4-6-18(17)25-22(20)24)27(19)13-16-9-7-15(12-23)8-10-16/h3-10,14H,11-13,23H2,1-2H3,(H2,24,25)/p+1/fC22H26N5/h23H,24H2/q+1

InChI_3D 1S/C22H25N5/c1-14(2)11-19-26-20-21(17-5-3-4-6-18(17)25-22(20)24)27(19)13-16-9-7-15(12-23)8-10-16/h3-10,14H,11-13,23H2,1-2H3,(H2,24,25)/p+1

AuxInfo 1/1/N:17,18,1,2,3,8,6,7,4,5,21,20,19,22,11,10,9,12,16,13,14,15,27,26,23,24,25/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9d13;s13;;;;s10;s11;s16;s17s18s21;s12d15;s13d16;s14s16s19;s15;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s26;s27;s27;s27;/rC:0,1.0056,0;;.8679,1.5134,0;.0022,4.3395,0;1.2952,5.4963,0;-.6681,5.0886,0;.625,6.2454,0;.8679,-.4978,0;1.7358,1.0056,0;.9804,4.5471,0;-.3601,6.0454,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;3.9581,4.8315,0;5.3253,5.1932,0;2.1472,3.2429,0;-1.0268,6.7907,0;4.3198,3.4643,0;4.8225,4.3287,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;-1.6936,7.5359,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;-.1532,3.8642,0;1.7848,5.598,0;-1.1572,4.9848,0;.7824,6.72,0;.8677,-.9978,0;3.7067,4.3993,0;4.2095,5.2637,0;3.5259,5.0829,0;4.8931,5.4445,0;5.7575,4.9418,0;5.5767,5.6254,0;2.5199,3.5763,0;1.7746,2.9095,0;-1.3995,6.4573,0;-.6542,7.124,0;4.752,3.2129,0;3.8876,3.7157,0;5.2548,4.0774,0;4.7739,-.2474,0;4.3412,-.9975,0;-2.0662,7.2025,0;-1.3209,7.8693,0;-2.027,7.9086,0;

Duplicates CHEMBL5190012_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190012_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190012_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190012_p7.sdf

Formula	C₂₂H₂₆N₅
MW	360.48
InChIKey	QXFCGUSOZWDSLY-HNRWFHIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	3.7366
PSA	84.37
MR	113.506
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.30227
PM7_Total_Energy_ev	-3977.16834
PM7_Electronic_Energy_ev	-35613.07373
PM7_Dipole_Debye	23.4979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.158
PM7_LUMO_Energy_ev	-4.22
PM7_COSMO_Area_square_ang	384.73
PM7_COSMO_Volue_cubic_ang	459.01
PM7_Electron_Affinity_ev	4.22
PM7_Ionization_Energy_ev	10.158
PM7_Energy_Gap_ev	5.938
PM7_Global_Hardness_ev	2.969
PM7_Global_Softness_ev	0.33681374200067365
PM7_Chemical_Potential_ev	-7.189
PM7_Electronigativity_ev	7.189
PM7_Back_Donation_Energy_ev	-0.74225
PM7_Electrophilicity_ev	8.703556921522399
OPENEYE_Name	[4-[(4-amino-2-isobutyl-imidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylammonium
SMILES	c1ccc2c(c1)c3c(c(n2)N)nc(n3Cc4ccc(cc4)C[NH3+])CC(C)C
Canonical_SMILES	[NH3+]Cc1ccc(cc1)Cn1c(CC(C)C)nc2c1c1ccccc1nc2N
InChI	1/C22H25N5/c1-14(2)11-19-26-20-21(17-5-3-4-6-18(17)25-22(20)24)27(19)13-16-9-7-15(12-23)8-10-16/h3-10,14H,11-13,23H2,1-2H3,(H2,24,25)/p+1/fC22H26N5/h23H,24H2/q+1
InChI_3D	1S/C22H25N5/c1-14(2)11-19-26-20-21(17-5-3-4-6-18(17)25-22(20)24)27(19)13-16-9-7-15(12-23)8-10-16/h3-10,14H,11-13,23H2,1-2H3,(H2,24,25)/p+1
AuxInfo	1/1/N:17,18,1,2,3,8,6,7,4,5,21,20,19,22,11,10,9,12,16,13,14,15,27,26,23,24,25/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9d13;s13;;;;s10;s11;s16;s17s18s21;s12d15;s13d16;s14s16s19;s15;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s26;s27;s27;s27;/rC:0,1.0056,0;;.8679,1.5134,0;.0022,4.3395,0;1.2952,5.4963,0;-.6681,5.0886,0;.625,6.2454,0;.8679,-.4978,0;1.7358,1.0056,0;.9804,4.5471,0;-.3601,6.0454,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;3.9581,4.8315,0;5.3253,5.1932,0;2.1472,3.2429,0;-1.0268,6.7907,0;4.3198,3.4643,0;4.8225,4.3287,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;-1.6936,7.5359,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;-.1532,3.8642,0;1.7848,5.598,0;-1.1572,4.9848,0;.7824,6.72,0;.8677,-.9978,0;3.7067,4.3993,0;4.2095,5.2637,0;3.5259,5.0829,0;4.8931,5.4445,0;5.7575,4.9418,0;5.5767,5.6254,0;2.5199,3.5763,0;1.7746,2.9095,0;-1.3995,6.4573,0;-.6542,7.124,0;4.752,3.2129,0;3.8876,3.7157,0;5.2548,4.0774,0;4.7739,-.2474,0;4.3412,-.9975,0;-2.0662,7.2025,0;-1.3209,7.8693,0;-2.027,7.9086,0;
Duplicates	CHEMBL5190012_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190012_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190012_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190012_p7.sdf