CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193593_p7 (2536103)

Formula C₂₅H₂₇Cl₂N₅O

MW 484.43

InChIKey UMHUIFOWXDUSGE-CYFPQSGJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

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 5.99

logP 4.2491

PSA 58.62

MR 141.241

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.0847

PM7_Total_Energy_ev -5192.10233

PM7_Electronic_Energy_ev -51343.13741

PM7_Dipole_Debye 19.38834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.302

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 422.6

PM7_COSMO_Volue_cubic_ang 567.01

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 7.302

PM7_Energy_Gap_ev 6.217

PM7_Global_Hardness_ev 3.1085

PM7_Global_Softness_ev 0.32169856844137046

PM7_Chemical_Potential_ev -4.1935

PM7_Electronigativity_ev 4.1935

PM7_Back_Donation_Energy_ev -0.777125

PM7_Electrophilicity_ev 2.8286057986166964

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

SMILES c1cc2c(cc1c3cc(c(c(c3)Cl)[O-])Cl)c4c(cn2)nc(n4C5CCN(CC5)C[NH+](C)C)C

Canonical_SMILES C[NH+](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/f/h33h,30H

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-ClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;4.6969,4.1126,0;1.0167,7.2184,0;1.9835,8.2506,0;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;1.033,6.7187,0;1.0004,7.7182,0;.517,7.2021,0;1.4837,8.2343,0;2.4832,8.2669,0;1.9671,8.7503,0;1.5491,6.2353,0;2.5486,6.268,0;2.5159,7.2675,0;

Duplicates CHEMBL5193593_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193593_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193593_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193593_p7.sdf

Formula	C₂₅H₂₇Cl₂N₅O
MW	484.43
InChIKey	UMHUIFOWXDUSGE-CYFPQSGJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
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	5.99
logP	4.2491
PSA	58.62
MR	141.241
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.0847
PM7_Total_Energy_ev	-5192.10233
PM7_Electronic_Energy_ev	-51343.13741
PM7_Dipole_Debye	19.38834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.302
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	422.6
PM7_COSMO_Volue_cubic_ang	567.01
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	7.302
PM7_Energy_Gap_ev	6.217
PM7_Global_Hardness_ev	3.1085
PM7_Global_Softness_ev	0.32169856844137046
PM7_Chemical_Potential_ev	-4.1935
PM7_Electronigativity_ev	4.1935
PM7_Back_Donation_Energy_ev	-0.777125
PM7_Electrophilicity_ev	2.8286057986166964
OPENEYE_Name	2,6-dichloro-4-[1-[1-[(dimethylammonio)methyl]-4-piperidyl]-2-methyl-imidazo[4,5-c]quinolin-8-yl]phenolate
SMILES	c1cc2c(cc1c3cc(c(c(c3)Cl)[O-])Cl)c4c(cn2)nc(n4C5CCN(CC5)C[NH+](C)C)C
Canonical_SMILES	C[NH+](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/f/h33h,30H
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-ClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;4.6969,4.1126,0;1.0167,7.2184,0;1.9835,8.2506,0;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;1.033,6.7187,0;1.0004,7.7182,0;.517,7.2021,0;1.4837,8.2343,0;2.4832,8.2669,0;1.9671,8.7503,0;1.5491,6.2353,0;2.5486,6.268,0;2.5159,7.2675,0;
Duplicates	CHEMBL5193593_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193593_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193593_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193593_p7.sdf