CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191418_p7 (2533738)

Formula C₃₅H₃₈ClN₅O

MW 580.17

InChIKey UNGCJSVLAMOZAY-FEALSYGJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.18

logP 8.80198

PSA 73.97

MR 175.966

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 416.84347

PM7_Total_Energy_ev -6289.07544

PM7_Electronic_Energy_ev -60053.17349

PM7_Dipole_Debye 15.00097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.929

PM7_LUMO_Energy_ev -6.368

PM7_COSMO_Area_square_ang 622.76

PM7_COSMO_Volue_cubic_ang 713.26

PM7_Electron_Affinity_ev 6.368

PM7_Ionization_Energy_ev 11.929

PM7_Energy_Gap_ev 5.561

PM7_Global_Hardness_ev 2.7805

PM7_Global_Softness_ev 0.3596475454055026

PM7_Chemical_Potential_ev -9.1485

PM7_Electronigativity_ev 9.1485

PM7_Back_Donation_Energy_ev -0.695125

PM7_Electrophilicity_ev 15.050360052148894

OPENEYE_Name 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethyl-imidazol-3-ium-4-yl]piperidin-1-ium-1-yl]butyl]-1~{H}-indole-5-carbonitrile

SMILES C(#N)c1ccc2c(c1)c(c[nH]2)CCCC[NH+]3CCC(CC3)c4cn(c([nH+]4)CC)c5ccc(cc5)Oc6ccc(cc6)Cl

Canonical_SMILES CCc1[nH]c(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)[C@@H]1CC[N@H+](CC1)CCCCc1c[nH]c2c1cc(C#N)cc2

InChI 1/C35H36ClN5O/c1-2-35-39-34(24-41(35)29-9-13-31(14-10-29)42-30-11-7-28(36)8-12-30)26-16-19-40(20-17-26)18-4-3-5-27-23-38-33-15-6-25(22-37)21-32(27)33/h6-15,21,23-24,26,38H,2-5,16-20H2,1H3/p+2/fC35H38ClN5O/h39-40H/q+2

InChI_3D 1S/C35H37ClN5O/c1-2-35-39-34(24-41(35)29-9-13-31(14-10-29)42-30-11-7-28(36)8-12-30)26-16-19-40(20-17-26)18-4-3-5-27-23-38-33-15-6-25(22-37)21-32(27)33/h6-15,21,23-24,26,38-39H,2-5,16-20H2,1H3/p+1

AuxInfo 1/1/N:30,32,33,34,31,2,10,11,4,5,8,9,6,7,3,25,26,35,27,28,12,1,13,14,15,29,17,22,19,21,20,16,18,23,24,42,36,38,37,40,39,41/E:(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s9;;;;s1s2d12;s12;d13s16;s3d16;s4d5;s6d7;s8d9;s10d11;d14;;;;s25;s26;s23s25s26;;s17;s24s30;s31;s33;s34;t1;s23d24;s13s18;s14s19s24;s27s28s35;s20s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s37;s40;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;4.5972,-12.6211,0;2.9495,-12.0775,0;4.2822,-13.5757,0;2.6346,-13.0321,0;4.3954,-15.9878,0;3.1008,-17.1429,0;5.0646,-16.7378,0;3.77,-17.8929,0;.868,-.4978,0;3.2858,.5023,0;3.6567,-10.1151,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9292,-11.8769,0;3.2994,-13.786,0;3.4168,-16.1941,0;4.7553,-17.6942,0;4.2493,-9.3096,0;5.1969,-10.6231,0;3.0971,-6.8562,0;4.7045,-7.5093,0;3.4756,-5.9249,0;5.0829,-6.5781,0;3.7135,-7.6437,0;6.8094,-11.8062,0;3.0028,-1.2636,0;6.0031,-11.2147,0;3.3117,-2.2146,0;3.6207,-3.1657,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;5.2006,-9.6186,0;2.6938,1.3169,0;4.2425,-10.9272,0;4.4704,-5.7812,0;2.7511,-15.4479,0;5.4211,-18.4403,0;-.4337,1.2545,0;.868,2.0138,0;5.0866,-12.5187,0;2.6172,-11.704,0;4.6162,-13.9478,0;2.1448,-13.1324,0;4.5513,-15.5127,0;2.6111,-17.2439,0;5.5538,-16.6346,0;3.612,-18.3673,0;.8677,-.9978,0;3.7858,.5023,0;3.1567,-10.1127,0;2.7625,-7.2277,0;2.6734,-6.5908,0;5.1932,-7.6148,0;4.6851,-8.009,0;2.9865,-5.8209,0;3.4921,-5.4252,0;5.4197,-6.2085,0;5.5059,-6.8447,0;3.2718,-7.8779,0;6.5136,-12.2094,0;7.1052,-11.4031,0;7.2125,-12.102,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.7073,-11.6178,0;6.2989,-10.8115,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;4.4052,-3.9623,0;3.4541,-4.2713,0;2.8483,1.7924,0;5.6057,-9.3255,0;4.9128,-5.5482,0;

Duplicates CHEMBL5191418_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191418_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191418_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191418_p7.sdf

Formula	C₃₅H₃₈ClN₅O
MW	580.17
InChIKey	UNGCJSVLAMOZAY-FEALSYGJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.18
logP	8.80198
PSA	73.97
MR	175.966
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	416.84347
PM7_Total_Energy_ev	-6289.07544
PM7_Electronic_Energy_ev	-60053.17349
PM7_Dipole_Debye	15.00097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.929
PM7_LUMO_Energy_ev	-6.368
PM7_COSMO_Area_square_ang	622.76
PM7_COSMO_Volue_cubic_ang	713.26
PM7_Electron_Affinity_ev	6.368
PM7_Ionization_Energy_ev	11.929
PM7_Energy_Gap_ev	5.561
PM7_Global_Hardness_ev	2.7805
PM7_Global_Softness_ev	0.3596475454055026
PM7_Chemical_Potential_ev	-9.1485
PM7_Electronigativity_ev	9.1485
PM7_Back_Donation_Energy_ev	-0.695125
PM7_Electrophilicity_ev	15.050360052148894
OPENEYE_Name	3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethyl-imidazol-3-ium-4-yl]piperidin-1-ium-1-yl]butyl]-1~{H}-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(c[nH]2)CCCC[NH+]3CCC(CC3)c4cn(c([nH+]4)CC)c5ccc(cc5)Oc6ccc(cc6)Cl
Canonical_SMILES	CCc1[nH]c(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)[C@@H]1CC[N@H+](CC1)CCCCc1c[nH]c2c1cc(C#N)cc2
InChI	1/C35H36ClN5O/c1-2-35-39-34(24-41(35)29-9-13-31(14-10-29)42-30-11-7-28(36)8-12-30)26-16-19-40(20-17-26)18-4-3-5-27-23-38-33-15-6-25(22-37)21-32(27)33/h6-15,21,23-24,26,38H,2-5,16-20H2,1H3/p+2/fC35H38ClN5O/h39-40H/q+2
InChI_3D	1S/C35H37ClN5O/c1-2-35-39-34(24-41(35)29-9-13-31(14-10-29)42-30-11-7-28(36)8-12-30)26-16-19-40(20-17-26)18-4-3-5-27-23-38-33-15-6-25(22-37)21-32(27)33/h6-15,21,23-24,26,38-39H,2-5,16-20H2,1H3/p+1
AuxInfo	1/1/N:30,32,33,34,31,2,10,11,4,5,8,9,6,7,3,25,26,35,27,28,12,1,13,14,15,29,17,22,19,21,20,16,18,23,24,42,36,38,37,40,39,41/E:(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s9;;;;s1s2d12;s12;d13s16;s3d16;s4d5;s6d7;s8d9;s10d11;d14;;;;s25;s26;s23s25s26;;s17;s24s30;s31;s33;s34;t1;s23d24;s13s18;s14s19s24;s27s28s35;s20s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s37;s40;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;4.5972,-12.6211,0;2.9495,-12.0775,0;4.2822,-13.5757,0;2.6346,-13.0321,0;4.3954,-15.9878,0;3.1008,-17.1429,0;5.0646,-16.7378,0;3.77,-17.8929,0;.868,-.4978,0;3.2858,.5023,0;3.6567,-10.1151,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9292,-11.8769,0;3.2994,-13.786,0;3.4168,-16.1941,0;4.7553,-17.6942,0;4.2493,-9.3096,0;5.1969,-10.6231,0;3.0971,-6.8562,0;4.7045,-7.5093,0;3.4756,-5.9249,0;5.0829,-6.5781,0;3.7135,-7.6437,0;6.8094,-11.8062,0;3.0028,-1.2636,0;6.0031,-11.2147,0;3.3117,-2.2146,0;3.6207,-3.1657,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;5.2006,-9.6186,0;2.6938,1.3169,0;4.2425,-10.9272,0;4.4704,-5.7812,0;2.7511,-15.4479,0;5.4211,-18.4403,0;-.4337,1.2545,0;.868,2.0138,0;5.0866,-12.5187,0;2.6172,-11.704,0;4.6162,-13.9478,0;2.1448,-13.1324,0;4.5513,-15.5127,0;2.6111,-17.2439,0;5.5538,-16.6346,0;3.612,-18.3673,0;.8677,-.9978,0;3.7858,.5023,0;3.1567,-10.1127,0;2.7625,-7.2277,0;2.6734,-6.5908,0;5.1932,-7.6148,0;4.6851,-8.009,0;2.9865,-5.8209,0;3.4921,-5.4252,0;5.4197,-6.2085,0;5.5059,-6.8447,0;3.2718,-7.8779,0;6.5136,-12.2094,0;7.1052,-11.4031,0;7.2125,-12.102,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.7073,-11.6178,0;6.2989,-10.8115,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;4.4052,-3.9623,0;3.4541,-4.2713,0;2.8483,1.7924,0;5.6057,-9.3255,0;4.9128,-5.5482,0;
Duplicates	CHEMBL5191418_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191418_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191418_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191418_p7.sdf