CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190012_p0 (2532176)

Formula C₂₂H₂₅N₅

MW 359.47

InChIKey QXFCGUSOZWDSLY-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 5.1537

PSA 82.75

MR 112.248

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.66491

PM7_Total_Energy_ev -3970.32187

PM7_Electronic_Energy_ev -34863.48766

PM7_Dipole_Debye 4.75003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.132

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 387.45

PM7_COSMO_Volue_cubic_ang 453.18

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 8.132

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -4.253

PM7_Electronigativity_ev 4.253

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 2.3315299046145914

OPENEYE_Name 1-[[4-(aminomethyl)phenyl]methyl]-2-isobutyl-imidazo[4,5-c]quinolin-4-amine

SMILES c1ccc2c(c1)c3c(c(n2)N)nc(n3Cc4ccc(cc4)CN)CC(C)C

Canonical_SMILES NCc1ccc(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)/f/h24H2

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)

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:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0056,0;;.8679,1.5134,0;1.7953,4.9373,0;.5022,3.7805,0;1.1251,5.6865,0;-.168,4.5296,0;.8679,-.4978,0;1.7358,1.0056,0;1.4805,3.9881,0;.14,5.4864,0;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;-.5267,6.2317,0;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;-1.1935,6.977,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;2.2848,5.039,0;.3469,3.3052,0;1.2825,6.161,0;-.6571,4.4258,0;.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;-.1541,6.5651,0;-.8994,5.8983,0;4.752,3.2129,0;3.8876,3.7157,0;5.2548,4.0774,0;4.7739,-.2474,0;4.3412,-.9975,0;-1.0375,7.452,0;-1.6829,6.8746,0;

Duplicates CHEMBL5190012_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190012_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190012_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190012_p0.sdf

Formula	C₂₂H₂₅N₅
MW	359.47
InChIKey	QXFCGUSOZWDSLY-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	5.1537
PSA	82.75
MR	112.248
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.66491
PM7_Total_Energy_ev	-3970.32187
PM7_Electronic_Energy_ev	-34863.48766
PM7_Dipole_Debye	4.75003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.132
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	387.45
PM7_COSMO_Volue_cubic_ang	453.18
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	8.132
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-4.253
PM7_Electronigativity_ev	4.253
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	2.3315299046145914
OPENEYE_Name	1-[[4-(aminomethyl)phenyl]methyl]-2-isobutyl-imidazo[4,5-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3c(c(n2)N)nc(n3Cc4ccc(cc4)CN)CC(C)C
Canonical_SMILES	NCc1ccc(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)/f/h24H2
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)
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:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0056,0;;.8679,1.5134,0;1.7953,4.9373,0;.5022,3.7805,0;1.1251,5.6865,0;-.168,4.5296,0;.8679,-.4978,0;1.7358,1.0056,0;1.4805,3.9881,0;.14,5.4864,0;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;-.5267,6.2317,0;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;-1.1935,6.977,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;2.2848,5.039,0;.3469,3.3052,0;1.2825,6.161,0;-.6571,4.4258,0;.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;-.1541,6.5651,0;-.8994,5.8983,0;4.752,3.2129,0;3.8876,3.7157,0;5.2548,4.0774,0;4.7739,-.2474,0;4.3412,-.9975,0;-1.0375,7.452,0;-1.6829,6.8746,0;
Duplicates	CHEMBL5190012_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190012_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190012_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190012_p0.sdf