CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195535_t0 (2538263)

Formula C₂₂H₂₁IN₄

MW 468.34

InChIKey UGZASRPZTFYHQC-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.41

logP 6.58

PSA 53.6

MR 120.542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.34393

PM7_Total_Energy_ev -3953.41284

PM7_Electronic_Energy_ev -32583.8323

PM7_Dipole_Debye 8.52124

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.115

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 405.16

PM7_COSMO_Volue_cubic_ang 459.21

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.115

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 2.7726916505924497

OPENEYE_Name 2-cyclohexyl-~{N}-(4-iodophenyl)-1~{H}-imidazo[4,5-c]quinolin-4-amine

SMILES c1ccc2c(c1)c3c(c(n2)Nc4ccc(cc4)I)nc([nH]3)C5CCCCC5

Canonical_SMILES Ic1ccc(cc1)Nc1nc2ccccc2c2c1nc([nH]2)C1CCCCC1

InChI 1/C22H21IN4/c23-15-10-12-16(13-11-15)24-22-20-19(17-8-4-5-9-18(17)25-22)26-21(27-20)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C22H21IN4/c23-15-10-12-16(13-11-15)24-22-20-19(17-8-4-5-9-18(17)25-22)26-21(27-20)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H,24,25)(H,26,27)

AuxInfo 1/1/N:17,18,19,1,2,20,21,3,4,7,8,5,6,22,14,13,9,10,12,11,16,15,27,26,23,25,24/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNIHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;;s9d11;s5d6;s7d8;s11;;;s17;s17;s18;s19;s16s20s21;s10d15;s11d16;s12s16;s13s15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;5.209,-1.9947,0;3.474,-1.9953,0;5.2093,-2.9999,0;3.4743,-3.0005,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;4.3413,-1.4975,0;4.342,-3.5079,0;3.4748,.0022,0;3.817,2.5999,0;6.5895,4.7904,0;6.4137,3.806,0;5.8287,5.4394,0;5.4673,3.4671,0;4.8823,5.1005,0;4.6969,4.1126,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;4.3423,-4.5079,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.6416,-1.7439,0;3.0413,-1.7448,0;5.6432,-3.2485,0;3.0407,-3.2494,0;6.8422,5.2219,0;7.0587,4.6175,0;6.9137,3.8044,0;6.4984,3.3132,0;5.5814,5.874,0;6.214,5.7581,0;5.7159,3.0333,0;5.0839,3.1462,0;4.3824,5.1051,0;4.799,5.5935,0;4.2282,4.287,0;2.4806,2.8702,0;4.7739,-.2474,0;

Duplicates CHEMBL5195535_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195535_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195535_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195535_t0.sdf

Formula	C₂₂H₂₁IN₄
MW	468.34
InChIKey	UGZASRPZTFYHQC-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.41
logP	6.58
PSA	53.6
MR	120.542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.34393
PM7_Total_Energy_ev	-3953.41284
PM7_Electronic_Energy_ev	-32583.8323
PM7_Dipole_Debye	8.52124
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.115
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	405.16
PM7_COSMO_Volue_cubic_ang	459.21
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.115
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	2.7726916505924497
OPENEYE_Name	2-cyclohexyl-~{N}-(4-iodophenyl)-1~{H}-imidazo[4,5-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3c(c(n2)Nc4ccc(cc4)I)nc([nH]3)C5CCCCC5
Canonical_SMILES	Ic1ccc(cc1)Nc1nc2ccccc2c2c1nc([nH]2)C1CCCCC1
InChI	1/C22H21IN4/c23-15-10-12-16(13-11-15)24-22-20-19(17-8-4-5-9-18(17)25-22)26-21(27-20)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C22H21IN4/c23-15-10-12-16(13-11-15)24-22-20-19(17-8-4-5-9-18(17)25-22)26-21(27-20)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H,24,25)(H,26,27)
AuxInfo	1/1/N:17,18,19,1,2,20,21,3,4,7,8,5,6,22,14,13,9,10,12,11,16,15,27,26,23,25,24/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNIHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;;s9d11;s5d6;s7d8;s11;;;s17;s17;s18;s19;s16s20s21;s10d15;s11d16;s12s16;s13s15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;5.209,-1.9947,0;3.474,-1.9953,0;5.2093,-2.9999,0;3.4743,-3.0005,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;4.3413,-1.4975,0;4.342,-3.5079,0;3.4748,.0022,0;3.817,2.5999,0;6.5895,4.7904,0;6.4137,3.806,0;5.8287,5.4394,0;5.4673,3.4671,0;4.8823,5.1005,0;4.6969,4.1126,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;4.3423,-4.5079,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.6416,-1.7439,0;3.0413,-1.7448,0;5.6432,-3.2485,0;3.0407,-3.2494,0;6.8422,5.2219,0;7.0587,4.6175,0;6.9137,3.8044,0;6.4984,3.3132,0;5.5814,5.874,0;6.214,5.7581,0;5.7159,3.0333,0;5.0839,3.1462,0;4.3824,5.1051,0;4.799,5.5935,0;4.2282,4.287,0;2.4806,2.8702,0;4.7739,-.2474,0;
Duplicates	CHEMBL5195535_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195535_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195535_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195535_t0.sdf