CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185582_p0 (2527376)

Formula C₂₅H₂₆Cl₂N₄O

MW 469.41

InChIKey HKVDGHORAFFDCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.21

logP 6.6176

PSA 54.18

MR 133.172

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.83092

PM7_Total_Energy_ev -4994.69692

PM7_Electronic_Energy_ev -46237.43006

PM7_Dipole_Debye 7.48517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 440.72

PM7_COSMO_Volue_cubic_ang 543.67

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 3.198171894924764

OPENEYE_Name 2,6-dichloro-4-[1-[4-(dimethylamino)cyclohexyl]-2-methyl-imidazo[4,5-c]quinolin-8-yl]phenol

SMILES c1cc2c(cc1c3cc(c(c(c3)Cl)O)Cl)c4c(cn2)nc(n4C5CCC(CC5)N(C)C)C

Canonical_SMILES CN([C@@H]1CC[C@H](CC1)n1c(C)nc2c1c1cc(ccc1nc2)c1cc(Cl)c(c(c1)Cl)O)C

InChI 1/C25H26Cl2N4O/c1-14-29-23-13-28-22-9-4-15(16-11-20(26)25(32)21(27)12-16)10-19(22)24(23)31(14)18-7-5-17(6-8-18)30(2)3/h4,9-13,17-18,32H,5-8H2,1-3H3

InChI_3D 1S/C25H26Cl2N4O/c1-14-29-23-13-28-22-9-4-15(16-11-20(26)25(32)21(27)12-16)10-19(22)24(23)31(14)18-7-5-17(6-8-18)30(2)3/h4,9-13,17-18,32H,5-8H2,1-3H3/t17-,18-

AuxInfo 1/0/N:23,24,25,1,19,20,17,18,2,3,4,5,6,16,8,9,22,21,7,14,15,10,11,12,13,31,32,26,27,29,28,30/E:(2,3)(5,6)(7,8)(11,12)(20,21)(26,27)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d4s5s8;s2s7;d6;d7s11;;s4d13;d5s13;;;;s17;s18;s17s18;s19s20;s16;;;s6d10;s11d16;s12s16s21;s22s24s25;s13;s14;s15;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:;.8679,-.4978,0;.8679,1.5134,0;-.8718,2.5031,0;-1.7373,.9992,0;3.4748,.0022,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6069,2.5005,0;-1.7371,3.0044,0;-2.6114,1.4954,0;3.817,2.5999,0;1.2639,3.7118,0;2.998,3.7685,0;1.2311,4.7164,0;2.9652,4.7731,0;2.1472,3.2429,0;2.0815,5.2522,0;4.6969,4.1126,0;4.1544,6.4834,0;2.794,7.5554,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;3.1647,6.6267,0;-3.4722,3.0018,0;-1.7371,4.0044,0;-3.4767,.9942,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0134,0;-.4392,2.7537,0;-1.7351,.4992,0;3.9079,-.2477,0;1.1093,3.2363,0;.7689,3.782,0;3.4874,3.8709,0;3.1834,3.3041,0;.742,4.6126,0;1.043,5.1797,0;3.1226,5.2477,0;3.46,4.7015,0;1.8389,2.8492,0;1.7471,5.6239,0;4.2646,4.364,0;5.1291,3.8612,0;4.9482,4.5448,0;4.0827,5.9885,0;4.226,6.9782,0;4.6492,6.4117,0;3.2583,7.7408,0;2.3296,7.3701,0;2.6086,8.0198,0;-3.9056,2.7525,0;

Duplicates CHEMBL5185582_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185582_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185582_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185582_p0.sdf

Formula	C₂₅H₂₆Cl₂N₄O
MW	469.41
InChIKey	HKVDGHORAFFDCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.21
logP	6.6176
PSA	54.18
MR	133.172
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.83092
PM7_Total_Energy_ev	-4994.69692
PM7_Electronic_Energy_ev	-46237.43006
PM7_Dipole_Debye	7.48517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	440.72
PM7_COSMO_Volue_cubic_ang	543.67
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	3.198171894924764
OPENEYE_Name	2,6-dichloro-4-[1-[4-(dimethylamino)cyclohexyl]-2-methyl-imidazo[4,5-c]quinolin-8-yl]phenol
SMILES	c1cc2c(cc1c3cc(c(c(c3)Cl)O)Cl)c4c(cn2)nc(n4C5CCC(CC5)N(C)C)C
Canonical_SMILES	CN([C@@H]1CC[C@H](CC1)n1c(C)nc2c1c1cc(ccc1nc2)c1cc(Cl)c(c(c1)Cl)O)C
InChI	1/C25H26Cl2N4O/c1-14-29-23-13-28-22-9-4-15(16-11-20(26)25(32)21(27)12-16)10-19(22)24(23)31(14)18-7-5-17(6-8-18)30(2)3/h4,9-13,17-18,32H,5-8H2,1-3H3
InChI_3D	1S/C25H26Cl2N4O/c1-14-29-23-13-28-22-9-4-15(16-11-20(26)25(32)21(27)12-16)10-19(22)24(23)31(14)18-7-5-17(6-8-18)30(2)3/h4,9-13,17-18,32H,5-8H2,1-3H3/t17-,18-
AuxInfo	1/0/N:23,24,25,1,19,20,17,18,2,3,4,5,6,16,8,9,22,21,7,14,15,10,11,12,13,31,32,26,27,29,28,30/E:(2,3)(5,6)(7,8)(11,12)(20,21)(26,27)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d4s5s8;s2s7;d6;d7s11;;s4d13;d5s13;;;;s17;s18;s17s18;s19s20;s16;;;s6d10;s11d16;s12s16s21;s22s24s25;s13;s14;s15;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:;.8679,-.4978,0;.8679,1.5134,0;-.8718,2.5031,0;-1.7373,.9992,0;3.4748,.0022,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6069,2.5005,0;-1.7371,3.0044,0;-2.6114,1.4954,0;3.817,2.5999,0;1.2639,3.7118,0;2.998,3.7685,0;1.2311,4.7164,0;2.9652,4.7731,0;2.1472,3.2429,0;2.0815,5.2522,0;4.6969,4.1126,0;4.1544,6.4834,0;2.794,7.5554,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;3.1647,6.6267,0;-3.4722,3.0018,0;-1.7371,4.0044,0;-3.4767,.9942,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0134,0;-.4392,2.7537,0;-1.7351,.4992,0;3.9079,-.2477,0;1.1093,3.2363,0;.7689,3.782,0;3.4874,3.8709,0;3.1834,3.3041,0;.742,4.6126,0;1.043,5.1797,0;3.1226,5.2477,0;3.46,4.7015,0;1.8389,2.8492,0;1.7471,5.6239,0;4.2646,4.364,0;5.1291,3.8612,0;4.9482,4.5448,0;4.0827,5.9885,0;4.226,6.9782,0;4.6492,6.4117,0;3.2583,7.7408,0;2.3296,7.3701,0;2.6086,8.0198,0;-3.9056,2.7525,0;
Duplicates	CHEMBL5185582_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185582_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185582_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185582_p0.sdf