CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194592_p7 (2537210)

Formula C₃₄H₃₆ClN₅O

MW 566.14

InChIKey OWLMRISRKJELDA-WNOOTZIWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 9

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 8.1

logP 8.75948

PSA 73.97

MR 171.159

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 417.2657

PM7_Total_Energy_ev -6139.26154

PM7_Electronic_Energy_ev -60593.76894

PM7_Dipole_Debye 23.5589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.802

PM7_LUMO_Energy_ev -6.247

PM7_COSMO_Area_square_ang 601.64

PM7_COSMO_Volue_cubic_ang 694.83

PM7_Electron_Affinity_ev 6.247

PM7_Ionization_Energy_ev 12.802

PM7_Energy_Gap_ev 6.555

PM7_Global_Hardness_ev 3.2775

PM7_Global_Softness_ev 0.30511060259344014

PM7_Chemical_Potential_ev -9.5245

PM7_Electronigativity_ev 9.5245

PM7_Back_Donation_Energy_ev -0.819375

PM7_Electrophilicity_ev 13.839222006102212

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

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

Canonical_SMILES CCCCc1[nH]c(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)[C@@H]1CC[N@H+](CC1)Cc1c[nH]c2c1cc(C#N)cc2

InChI 1/C34H34ClN5O/c1-2-3-4-34-38-33(23-40(34)28-8-12-30(13-9-28)41-29-10-6-27(35)7-11-29)25-15-17-39(18-16-25)22-26-21-37-32-14-5-24(20-36)19-31(26)32/h5-14,19,21,23,25,37H,2-4,15-18,22H2,1H3/p+2/fC34H36ClN5O/h38-39H/q+2

InChI_3D 1S/C34H35ClN5O/c1-2-3-4-34-38-33(23-40(34)28-8-12-30(13-9-28)41-29-10-6-27(35)7-11-29)25-15-17-39(18-16-25)22-26-21-37-32-14-5-24(20-36)19-31(26)32/h5-14,19,21,23,25,37-38H,2-4,15-18,22H2,1H3/p+1

AuxInfo 1/1/N:30,33,34,32,2,10,11,4,5,8,9,6,7,3,25,26,27,28,12,1,13,31,14,15,29,17,22,19,21,20,16,18,23,24,41,35,37,36,39,38,40/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s9;;;;s1s2d12;s12;d13s16;s3d16;s4d5;s6d7;s8d9;s10d11;d14;;;;s25;s26;s23s25s26;;s17;s24;s30;s32s33;t1;s23d24;s13s18;s14s19s24;s27s28s31;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;s37;s36;s39;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;3.6703,-9.7679,0;2.0226,-9.2243,0;3.3553,-10.7225,0;1.7077,-10.1789,0;3.4684,-13.1345,0;2.1739,-14.2897,0;4.1377,-13.8846,0;2.8431,-15.0397,0;.868,-.4978,0;3.2858,.5023,0;2.7298,-7.2619,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0023,-9.0237,0;2.3724,-10.9328,0;2.4899,-13.3409,0;3.8284,-14.841,0;3.3224,-6.4564,0;4.27,-7.7699,0;2.1702,-4.0029,0;3.7776,-4.6561,0;2.5487,-3.0717,0;4.156,-3.7249,0;2.7866,-4.7904,0;7.495,-10.1362,0;3.0028,-1.2636,0;5.0762,-8.3615,0;6.6887,-9.5446,0;5.8825,-8.953,0;-1.7306,-1.0025,0;4.2737,-6.7654,0;2.6938,1.3169,0;3.3156,-8.074,0;3.5435,-2.9279,0;1.8242,-12.5947,0;4.4942,-15.5871,0;-.4337,1.2545,0;.868,2.0138,0;4.1597,-9.6654,0;1.6903,-8.8508,0;3.6893,-11.0946,0;1.2179,-10.2792,0;3.6244,-12.6595,0;1.6842,-14.3907,0;4.6269,-13.7814,0;2.685,-15.514,0;.8677,-.9978,0;3.7858,.5023,0;2.2298,-7.2595,0;1.8356,-4.3745,0;1.7465,-3.7375,0;4.2663,-4.7615,0;3.7582,-5.1558,0;2.0596,-2.9677,0;2.5651,-2.572,0;4.4928,-3.3553,0;4.579,-3.9915,0;2.3449,-5.0247,0;7.1992,-10.5393,0;7.7907,-9.7331,0;7.8981,-10.432,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.372,-7.9583,0;4.7804,-8.7646,0;6.3929,-9.9477,0;6.9845,-9.1415,0;6.1783,-8.5499,0;5.5867,-9.3562,0;2.8483,1.7924,0;4.6788,-6.4723,0;3.9859,-2.695,0;

Duplicates CHEMBL5194592_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194592_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194592_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194592_p7.sdf

Formula	C₃₄H₃₆ClN₅O
MW	566.14
InChIKey	OWLMRISRKJELDA-WNOOTZIWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	9
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	8.1
logP	8.75948
PSA	73.97
MR	171.159
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	417.2657
PM7_Total_Energy_ev	-6139.26154
PM7_Electronic_Energy_ev	-60593.76894
PM7_Dipole_Debye	23.5589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.802
PM7_LUMO_Energy_ev	-6.247
PM7_COSMO_Area_square_ang	601.64
PM7_COSMO_Volue_cubic_ang	694.83
PM7_Electron_Affinity_ev	6.247
PM7_Ionization_Energy_ev	12.802
PM7_Energy_Gap_ev	6.555
PM7_Global_Hardness_ev	3.2775
PM7_Global_Softness_ev	0.30511060259344014
PM7_Chemical_Potential_ev	-9.5245
PM7_Electronigativity_ev	9.5245
PM7_Back_Donation_Energy_ev	-0.819375
PM7_Electrophilicity_ev	13.839222006102212
OPENEYE_Name	3-[[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-3-ium-4-yl]piperidin-1-ium-1-yl]methyl]-1~{H}-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(c[nH]2)C[NH+]3CCC(CC3)c4cn(c([nH+]4)CCCC)c5ccc(cc5)Oc6ccc(cc6)Cl
Canonical_SMILES	CCCCc1[nH]c(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)[C@@H]1CC[N@H+](CC1)Cc1c[nH]c2c1cc(C#N)cc2
InChI	1/C34H34ClN5O/c1-2-3-4-34-38-33(23-40(34)28-8-12-30(13-9-28)41-29-10-6-27(35)7-11-29)25-15-17-39(18-16-25)22-26-21-37-32-14-5-24(20-36)19-31(26)32/h5-14,19,21,23,25,37H,2-4,15-18,22H2,1H3/p+2/fC34H36ClN5O/h38-39H/q+2
InChI_3D	1S/C34H35ClN5O/c1-2-3-4-34-38-33(23-40(34)28-8-12-30(13-9-28)41-29-10-6-27(35)7-11-29)25-15-17-39(18-16-25)22-26-21-37-32-14-5-24(20-36)19-31(26)32/h5-14,19,21,23,25,37-38H,2-4,15-18,22H2,1H3/p+1
AuxInfo	1/1/N:30,33,34,32,2,10,11,4,5,8,9,6,7,3,25,26,27,28,12,1,13,31,14,15,29,17,22,19,21,20,16,18,23,24,41,35,37,36,39,38,40/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s9;;;;s1s2d12;s12;d13s16;s3d16;s4d5;s6d7;s8d9;s10d11;d14;;;;s25;s26;s23s25s26;;s17;s24;s30;s32s33;t1;s23d24;s13s18;s14s19s24;s27s28s31;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;s37;s36;s39;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;3.6703,-9.7679,0;2.0226,-9.2243,0;3.3553,-10.7225,0;1.7077,-10.1789,0;3.4684,-13.1345,0;2.1739,-14.2897,0;4.1377,-13.8846,0;2.8431,-15.0397,0;.868,-.4978,0;3.2858,.5023,0;2.7298,-7.2619,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0023,-9.0237,0;2.3724,-10.9328,0;2.4899,-13.3409,0;3.8284,-14.841,0;3.3224,-6.4564,0;4.27,-7.7699,0;2.1702,-4.0029,0;3.7776,-4.6561,0;2.5487,-3.0717,0;4.156,-3.7249,0;2.7866,-4.7904,0;7.495,-10.1362,0;3.0028,-1.2636,0;5.0762,-8.3615,0;6.6887,-9.5446,0;5.8825,-8.953,0;-1.7306,-1.0025,0;4.2737,-6.7654,0;2.6938,1.3169,0;3.3156,-8.074,0;3.5435,-2.9279,0;1.8242,-12.5947,0;4.4942,-15.5871,0;-.4337,1.2545,0;.868,2.0138,0;4.1597,-9.6654,0;1.6903,-8.8508,0;3.6893,-11.0946,0;1.2179,-10.2792,0;3.6244,-12.6595,0;1.6842,-14.3907,0;4.6269,-13.7814,0;2.685,-15.514,0;.8677,-.9978,0;3.7858,.5023,0;2.2298,-7.2595,0;1.8356,-4.3745,0;1.7465,-3.7375,0;4.2663,-4.7615,0;3.7582,-5.1558,0;2.0596,-2.9677,0;2.5651,-2.572,0;4.4928,-3.3553,0;4.579,-3.9915,0;2.3449,-5.0247,0;7.1992,-10.5393,0;7.7907,-9.7331,0;7.8981,-10.432,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.372,-7.9583,0;4.7804,-8.7646,0;6.3929,-9.9477,0;6.9845,-9.1415,0;6.1783,-8.5499,0;5.5867,-9.3562,0;2.8483,1.7924,0;4.6788,-6.4723,0;3.9859,-2.695,0;
Duplicates	CHEMBL5194592_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194592_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194592_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194592_p7.sdf