CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185582_p7 (2527377)

Formula C₂₅H₂₆Cl₂N₄O

MW 469.41

InChIKey HKVDGHORAFFDCH-WYVKQSDWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

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 6.75

logP 5.2005

PSA 55.38

MR 134.43

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.07326

PM7_Total_Energy_ev -4993.44221

PM7_Electronic_Energy_ev -49117.77028

PM7_Dipole_Debye 15.05594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.774

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 400.69

PM7_COSMO_Volue_cubic_ang 543.68

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 7.774

PM7_Energy_Gap_ev 6.982

PM7_Global_Hardness_ev 3.491

PM7_Global_Softness_ev 0.2864508736751647

PM7_Chemical_Potential_ev -4.283

PM7_Electronigativity_ev 4.283

PM7_Back_Donation_Energy_ev -0.87275

PM7_Electrophilicity_ev 2.6273401604124893

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

SMILES c1cc2c(cc1c3cc(c(c(c3)Cl)[O-])Cl)c4c(cn2)nc(n4C5CCC(CC5)[NH+](C)C)C

Canonical_SMILES Clc1cc(cc(c1O)Cl)c1ccc2c(c1)c1c(cn2)nc(n1[C@@H]1CC[C@H](CC1)[NH+](C)C)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/f/h32h,30H

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/p+1/t17-,18-

AuxInfo 1/1/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)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-ClClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;.7639,4.2707,0;2.4979,4.3274,0;.731,5.2754,0;2.4651,5.3321,0;1.6472,3.8018,0;1.5815,5.8112,0;4.3198,3.4643,0;1.1541,7.7809,0;-.2581,7.8553,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;.4108,7.1119,0;-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;.6092,3.7952,0;.2688,4.3409,0;2.9873,4.4298,0;2.6833,3.863,0;.2419,5.1715,0;.5429,5.7386,0;2.6225,5.8066,0;2.9599,5.2604,0;1.3388,3.4082,0;1.8909,6.2039,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;.8196,8.1525,0;1.5258,8.1154,0;1.4886,7.4092,0;.1135,8.1897,0;-.5926,8.2269,0;-.6298,7.5208,0;.0391,6.7775,0;

Duplicates CHEMBL5185582_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185582_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185582_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185582_p7.sdf

Formula	C₂₅H₂₆Cl₂N₄O
MW	469.41
InChIKey	HKVDGHORAFFDCH-WYVKQSDWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
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	6.75
logP	5.2005
PSA	55.38
MR	134.43
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.07326
PM7_Total_Energy_ev	-4993.44221
PM7_Electronic_Energy_ev	-49117.77028
PM7_Dipole_Debye	15.05594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.774
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	400.69
PM7_COSMO_Volue_cubic_ang	543.68
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	7.774
PM7_Energy_Gap_ev	6.982
PM7_Global_Hardness_ev	3.491
PM7_Global_Softness_ev	0.2864508736751647
PM7_Chemical_Potential_ev	-4.283
PM7_Electronigativity_ev	4.283
PM7_Back_Donation_Energy_ev	-0.87275
PM7_Electrophilicity_ev	2.6273401604124893
OPENEYE_Name	2,6-dichloro-4-[1-[4-(dimethylammonio)cyclohexyl]-2-methyl-imidazo[4,5-c]quinolin-8-yl]phenolate
SMILES	c1cc2c(cc1c3cc(c(c(c3)Cl)[O-])Cl)c4c(cn2)nc(n4C5CCC(CC5)[NH+](C)C)C
Canonical_SMILES	Clc1cc(cc(c1O)Cl)c1ccc2c(c1)c1c(cn2)nc(n1[C@@H]1CC[C@H](CC1)[NH+](C)C)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/f/h32h,30H
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/p+1/t17-,18-
AuxInfo	1/1/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)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-ClClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;.7639,4.2707,0;2.4979,4.3274,0;.731,5.2754,0;2.4651,5.3321,0;1.6472,3.8018,0;1.5815,5.8112,0;4.3198,3.4643,0;1.1541,7.7809,0;-.2581,7.8553,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;.4108,7.1119,0;-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;.6092,3.7952,0;.2688,4.3409,0;2.9873,4.4298,0;2.6833,3.863,0;.2419,5.1715,0;.5429,5.7386,0;2.6225,5.8066,0;2.9599,5.2604,0;1.3388,3.4082,0;1.8909,6.2039,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;.8196,8.1525,0;1.5258,8.1154,0;1.4886,7.4092,0;.1135,8.1897,0;-.5926,8.2269,0;-.6298,7.5208,0;.0391,6.7775,0;
Duplicates	CHEMBL5185582_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185582_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185582_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185582_p7.sdf