CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193593_p0 (2536102)

Formula C₂₅H₂₇Cl₂N₅O

MW 484.43

InChIKey UMHUIFOWXDUSGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 5.6662

PSA 57.42

MR 139.983

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.27376

PM7_Total_Energy_ev -5193.87093

PM7_Electronic_Energy_ev -48515.61125

PM7_Dipole_Debye 6.83057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 456.74

PM7_COSMO_Volue_cubic_ang 562.24

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 3.222282608695652

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

SMILES c1cc2c(cc1c3cc(c(c(c3)Cl)O)Cl)c4c(cn2)nc(n4C5CCN(CC5)CN(C)C)C

Canonical_SMILES CN(CN1CCC(CC1)n1c(C)nc2c1c1cc(ccc1nc2)c1cc(Cl)c(c(c1)Cl)O)C

InChI 1/C25H27Cl2N5O/c1-15-29-23-13-28-22-5-4-16(17-11-20(26)25(33)21(27)12-17)10-19(22)24(23)32(15)18-6-8-31(9-7-18)14-30(2)3/h4-5,10-13,18,33H,6-9,14H2,1-3H3

InChI_3D 1S/C25H27Cl2N5O/c1-15-29-23-13-28-22-5-4-16(17-11-20(26)25(33)21(27)12-17)10-19(22)24(23)32(15)18-6-8-31(9-7-18)14-30(2)3/h4-5,10-13,18,33H,6-9,14H2,1-3H3

AuxInfo 1/0/N:22,23,24,1,2,17,18,19,20,3,4,5,6,25,16,8,9,21,7,14,15,10,11,12,13,32,33,26,27,30,29,28,31/E:(2,3)(6,7)(8,9)(11,12)(20,21)(26,27)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d4s5s8;s2s7;d6;d7s11;;s4d13;d5s13;;;;s17;s18;s17s18;s16;;;;s6d10;s11d16;s12s16s21;s19s20s25;s23s24s25;s13;s14;s15;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;/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;4.6969,4.1126,0;1.1343,7.7226,0;2.8654,7.7792,0;2.0488,6.2517,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;2.0815,5.2522,0;2.0162,7.2511,0;-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;4.2646,4.364,0;5.1291,3.8612,0;4.9482,4.5448,0;.8985,7.2816,0;1.37,8.1635,0;.6933,7.9583,0;2.6014,8.2038,0;3.1294,7.3546,0;3.29,8.0432,0;2.5486,6.268,0;1.5491,6.2353,0;-3.9056,2.7525,0;

Duplicates CHEMBL5193593_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193593_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193593_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193593_p0.sdf

Formula	C₂₅H₂₇Cl₂N₅O
MW	484.43
InChIKey	UMHUIFOWXDUSGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	5.6662
PSA	57.42
MR	139.983
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.27376
PM7_Total_Energy_ev	-5193.87093
PM7_Electronic_Energy_ev	-48515.61125
PM7_Dipole_Debye	6.83057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	456.74
PM7_COSMO_Volue_cubic_ang	562.24
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	3.222282608695652
OPENEYE_Name	2,6-dichloro-4-[1-[1-[(dimethylamino)methyl]-4-piperidyl]-2-methyl-imidazo[4,5-c]quinolin-8-yl]phenol
SMILES	c1cc2c(cc1c3cc(c(c(c3)Cl)O)Cl)c4c(cn2)nc(n4C5CCN(CC5)CN(C)C)C
Canonical_SMILES	CN(CN1CCC(CC1)n1c(C)nc2c1c1cc(ccc1nc2)c1cc(Cl)c(c(c1)Cl)O)C
InChI	1/C25H27Cl2N5O/c1-15-29-23-13-28-22-5-4-16(17-11-20(26)25(33)21(27)12-17)10-19(22)24(23)32(15)18-6-8-31(9-7-18)14-30(2)3/h4-5,10-13,18,33H,6-9,14H2,1-3H3
InChI_3D	1S/C25H27Cl2N5O/c1-15-29-23-13-28-22-5-4-16(17-11-20(26)25(33)21(27)12-17)10-19(22)24(23)32(15)18-6-8-31(9-7-18)14-30(2)3/h4-5,10-13,18,33H,6-9,14H2,1-3H3
AuxInfo	1/0/N:22,23,24,1,2,17,18,19,20,3,4,5,6,25,16,8,9,21,7,14,15,10,11,12,13,32,33,26,27,30,29,28,31/E:(2,3)(6,7)(8,9)(11,12)(20,21)(26,27)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d4s5s8;s2s7;d6;d7s11;;s4d13;d5s13;;;;s17;s18;s17s18;s16;;;;s6d10;s11d16;s12s16s21;s19s20s25;s23s24s25;s13;s14;s15;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;/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;4.6969,4.1126,0;1.1343,7.7226,0;2.8654,7.7792,0;2.0488,6.2517,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;2.0815,5.2522,0;2.0162,7.2511,0;-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;4.2646,4.364,0;5.1291,3.8612,0;4.9482,4.5448,0;.8985,7.2816,0;1.37,8.1635,0;.6933,7.9583,0;2.6014,8.2038,0;3.1294,7.3546,0;3.29,8.0432,0;2.5486,6.268,0;1.5491,6.2353,0;-3.9056,2.7525,0;
Duplicates	CHEMBL5193593_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193593_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193593_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193593_p0.sdf