CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190220_p7 (2532401)

Formula C₂₄H₂₈N₅O₂

MW 418.52

InChIKey ZLDNOUHDDANJBL-JVRIDIJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.5232

PSA 110.67

MR 124.785

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.02458

PM7_Total_Energy_ev -4840.48564

PM7_Electronic_Energy_ev -44502.57667

PM7_Dipole_Debye 21.91675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.366

PM7_LUMO_Energy_ev -4.246

PM7_COSMO_Area_square_ang 428.06

PM7_COSMO_Volue_cubic_ang 523.55

PM7_Electron_Affinity_ev 4.246

PM7_Ionization_Energy_ev 10.366

PM7_Energy_Gap_ev 6.12

PM7_Global_Hardness_ev 3.06

PM7_Global_Softness_ev 0.32679738562091504

PM7_Chemical_Potential_ev -7.306

PM7_Electronigativity_ev 7.306

PM7_Back_Donation_Energy_ev -0.765

PM7_Electrophilicity_ev 8.721835947712417

OPENEYE_Name [4-[(4-amino-2-isobutyl-7-methoxycarbonyl-imidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylammonium

SMILES c1cc(cc2c1c3c(c(n2)N)nc(n3Cc4ccc(cc4)C[NH3+])CC(C)C)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)nc(c1c2n(Cc2ccc(cc2)C[NH3+])c(n1)CC(C)C)N

InChI 1/C24H27N5O2/c1-14(2)10-20-28-21-22(29(20)13-16-6-4-15(12-25)5-7-16)18-9-8-17(24(30)31-3)11-19(18)27-23(21)26/h4-9,11,14H,10,12-13,25H2,1-3H3,(H2,26,27)/p+1/fC24H28N5O2/h25H,26H2/q+1

InChI_3D 1S/C24H27N5O2/c1-14(2)10-20-28-21-22(29(20)13-16-6-4-15(12-25)5-7-16)18-9-8-17(24(30)31-3)11-19(18)27-23(21)26/h4-9,11,14H,10,12-13,25H2,1-3H3,(H2,26,27)/p+1

AuxInfo 1/1/N:18,19,20,5,6,3,4,2,1,23,7,22,21,24,11,10,9,8,12,16,13,14,15,17,29,28,25,26,27,30,31/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2d7;s3d4;s5d6;s7d8;;s8d13;s13;;s9;;;;s10;s11;s16;s18s19s23;s12d15;s13d16;s14s16s21;s15;s22;d17;s17s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s28;s29;s29;s29;/rC:.8679,1.5134,0;0,1.0056,0;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;-.8653,-.5012,0;3.9581,4.8315,0;5.3253,5.1932,0;-1.7292,-2.0025,0;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;-1.732,-.0025,0;-.8639,-1.5012,0;.8679,2.0134,0;-.4337,1.2543,0;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;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;2.5199,3.5763,0;1.7746,2.9095,0;-.1541,6.5651,0;-.8994,5.8983,0;3.8876,3.7157,0;4.752,3.2129,0;5.2548,4.0774,0;4.7739,-.2474,0;4.3412,-.9975,0;-.8209,7.3104,0;-1.5661,6.6436,0;-1.5269,7.3496,0;

Duplicates CHEMBL5190220_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190220_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190220_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190220_p7.sdf

Formula	C₂₄H₂₈N₅O₂
MW	418.52
InChIKey	ZLDNOUHDDANJBL-JVRIDIJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.5232
PSA	110.67
MR	124.785
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.02458
PM7_Total_Energy_ev	-4840.48564
PM7_Electronic_Energy_ev	-44502.57667
PM7_Dipole_Debye	21.91675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.366
PM7_LUMO_Energy_ev	-4.246
PM7_COSMO_Area_square_ang	428.06
PM7_COSMO_Volue_cubic_ang	523.55
PM7_Electron_Affinity_ev	4.246
PM7_Ionization_Energy_ev	10.366
PM7_Energy_Gap_ev	6.12
PM7_Global_Hardness_ev	3.06
PM7_Global_Softness_ev	0.32679738562091504
PM7_Chemical_Potential_ev	-7.306
PM7_Electronigativity_ev	7.306
PM7_Back_Donation_Energy_ev	-0.765
PM7_Electrophilicity_ev	8.721835947712417
OPENEYE_Name	[4-[(4-amino-2-isobutyl-7-methoxycarbonyl-imidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylammonium
SMILES	c1cc(cc2c1c3c(c(n2)N)nc(n3Cc4ccc(cc4)C[NH3+])CC(C)C)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)nc(c1c2n(Cc2ccc(cc2)C[NH3+])c(n1)CC(C)C)N
InChI	1/C24H27N5O2/c1-14(2)10-20-28-21-22(29(20)13-16-6-4-15(12-25)5-7-16)18-9-8-17(24(30)31-3)11-19(18)27-23(21)26/h4-9,11,14H,10,12-13,25H2,1-3H3,(H2,26,27)/p+1/fC24H28N5O2/h25H,26H2/q+1
InChI_3D	1S/C24H27N5O2/c1-14(2)10-20-28-21-22(29(20)13-16-6-4-15(12-25)5-7-16)18-9-8-17(24(30)31-3)11-19(18)27-23(21)26/h4-9,11,14H,10,12-13,25H2,1-3H3,(H2,26,27)/p+1
AuxInfo	1/1/N:18,19,20,5,6,3,4,2,1,23,7,22,21,24,11,10,9,8,12,16,13,14,15,17,29,28,25,26,27,30,31/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2d7;s3d4;s5d6;s7d8;;s8d13;s13;;s9;;;;s10;s11;s16;s18s19s23;s12d15;s13d16;s14s16s21;s15;s22;d17;s17s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s28;s29;s29;s29;/rC:.8679,1.5134,0;0,1.0056,0;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;-.8653,-.5012,0;3.9581,4.8315,0;5.3253,5.1932,0;-1.7292,-2.0025,0;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;-1.732,-.0025,0;-.8639,-1.5012,0;.8679,2.0134,0;-.4337,1.2543,0;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;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;2.5199,3.5763,0;1.7746,2.9095,0;-.1541,6.5651,0;-.8994,5.8983,0;3.8876,3.7157,0;4.752,3.2129,0;5.2548,4.0774,0;4.7739,-.2474,0;4.3412,-.9975,0;-.8209,7.3104,0;-1.5661,6.6436,0;-1.5269,7.3496,0;
Duplicates	CHEMBL5190220_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190220_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190220_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190220_p7.sdf