CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199337_t0 (2542294)

Formula C₂₇H₃₁Cl₂N₅O₈

MW 624.48

InChIKey CEKPKZZMCSLFFZ-SREBMQDQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 13

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.59

logP 5.2294

PSA 163.46

MR 155.302

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.60621

PM7_Total_Energy_ev -7557.6246

PM7_Electronic_Energy_ev -79842.85679

PM7_Dipole_Debye 12.85156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 503.59

PM7_COSMO_Volue_cubic_ang 722.98

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -5.2775

PM7_Electronigativity_ev 5.2775

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.441493420239713

OPENEYE_Name ~{tert}-butyl 2-[2-[2-[4-[2-[4-chloro-2-[(2-chloro-4-nitro-phenyl)carbamoyl]phenoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]acetate

SMILES c1cc(cc(c1NC(=O)c2cc(ccc2OCCc3cn(nn3)CCOCCOCC(=O)OC(C)(C)C)Cl)Cl)[N+](=O)[O-]

Canonical_SMILES O=C(OC(C)(C)C)COCCOCCn1nnc(c1)CCOc1ccc(cc1C(=O)Nc1ccc(cc1Cl)[N](=O)O)Cl

InChI 1/C27H31Cl2N5O8/c1-27(2,3)42-25(35)17-40-13-12-39-11-9-33-16-19(31-32-33)8-10-41-24-7-4-18(28)14-21(24)26(36)30-23-6-5-20(34(37)38)15-22(23)29/h4-7,14-16H,8-13,17H2,1-3H3,(H,30,36)/f/h30H

InChI_3D 1S/C27H32Cl2N5O8/c1-27(2,3)42-25(35)17-40-13-12-39-11-9-33-16-19(31-32-33)8-10-41-24-7-4-18(28)14-21(24)26(36)30-23-6-5-20(34(37)38)15-22(23)29/h4-7,14-16H,8-13,17H2,1-3H3,(H,30,36)(H,37,38)

AuxInfo 1/1/N:17,18,19,4,2,1,3,20,22,23,24,26,25,5,6,7,21,12,14,10,8,13,9,11,16,15,27,41,42,31,28,29,30,32,35,34,33,36,40,39,37,38/E:(1,2,3)(37,38)/F:m/E:m/CRV:34.5/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5;s1;s2d6;s3d8;s4d5;s6d9;d7;s8;;;;;s14;s16;;s20;s22;;s25;s17s18s19;s14;d28;s7s22s29;s9s15;s10;s32;d15;d16;d32;s11s23;s16s27;s21s25;s24s26;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:-1.8149,-6.8187,0;-1.408,-7.7322,0;-2.8573,-2.3554,0;-3.8569,-2.249,0;-4.0405,-3.9743,0;-2.9909,-8.4428,0;;-3.0409,-4.0807,0;-2.8149,-6.7168,0;-1.9909,-8.5448,0;-2.4544,-3.2707,0;-4.4535,-3.0579,0;-3.408,-7.5283,0;.3065,-.9518,0;-2.6341,-4.9942,0;1.7966,7.5923,0;4.2979,6.7301,0;3.2964,7.7286,0;3.2994,5.7286,0;-.2823,-1.76,0;.7966,7.5908,0;.8058,1.5908,0;-.8712,-2.5683,0;.8042,2.5908,0;.7997,5.5908,0;.8012,4.5908,0;3.2979,6.7286,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-3.2218,-5.8033,0;-1.58,-9.4565,0;-2.1641,-10.2682,0;-1.6395,-5.0986,0;2.2953,8.4591,0;-.585,-9.5565,0;-1.46,-3.3765,0;2.2979,6.7271,0;.7981,6.5908,0;.8027,3.5908,0;-5.4479,-2.9521,0;-4.4028,-7.4268,0;-1.5216,-6.4137,0;-.9105,-7.783,0;-2.5623,-1.9517,0;-4.0583,-1.7914,0;-4.3337,-4.3793,0;-3.2824,-8.8491,0;-.4756,.1543,0;4.2987,6.2301,0;4.2972,7.2301,0;4.7979,6.7309,0;3.7964,7.7294,0;2.7964,7.7278,0;3.2956,8.2286,0;2.7995,5.7278,0;3.7994,5.7294,0;3.3002,5.2286,0;.1218,-2.0545,0;-.6865,-1.4656,0;.2966,7.59,0;.7958,8.0908,0;1.3058,1.5916,0;.3058,1.59,0;-.4671,-2.8627,0;-1.2753,-2.2739,0;.3042,2.59,0;1.3042,2.5916,0;.2997,5.59,0;1.2997,5.5916,0;1.3012,4.5916,0;.3012,4.59,0;-3.719,-5.7511,0;

Duplicates CHEMBL5199337_t0;CHEMBL5199337_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199337_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199337_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199337_t0.sdf

Formula	C₂₇H₃₁Cl₂N₅O₈
MW	624.48
InChIKey	CEKPKZZMCSLFFZ-SREBMQDQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	13
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.59
logP	5.2294
PSA	163.46
MR	155.302
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.60621
PM7_Total_Energy_ev	-7557.6246
PM7_Electronic_Energy_ev	-79842.85679
PM7_Dipole_Debye	12.85156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	503.59
PM7_COSMO_Volue_cubic_ang	722.98
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-5.2775
PM7_Electronigativity_ev	5.2775
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.441493420239713
OPENEYE_Name	~{tert}-butyl 2-[2-[2-[4-[2-[4-chloro-2-[(2-chloro-4-nitro-phenyl)carbamoyl]phenoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]acetate
SMILES	c1cc(cc(c1NC(=O)c2cc(ccc2OCCc3cn(nn3)CCOCCOCC(=O)OC(C)(C)C)Cl)Cl)[N+](=O)[O-]
Canonical_SMILES	O=C(OC(C)(C)C)COCCOCCn1nnc(c1)CCOc1ccc(cc1C(=O)Nc1ccc(cc1Cl)[N](=O)O)Cl
InChI	1/C27H31Cl2N5O8/c1-27(2,3)42-25(35)17-40-13-12-39-11-9-33-16-19(31-32-33)8-10-41-24-7-4-18(28)14-21(24)26(36)30-23-6-5-20(34(37)38)15-22(23)29/h4-7,14-16H,8-13,17H2,1-3H3,(H,30,36)/f/h30H
InChI_3D	1S/C27H32Cl2N5O8/c1-27(2,3)42-25(35)17-40-13-12-39-11-9-33-16-19(31-32-33)8-10-41-24-7-4-18(28)14-21(24)26(36)30-23-6-5-20(34(37)38)15-22(23)29/h4-7,14-16H,8-13,17H2,1-3H3,(H,30,36)(H,37,38)
AuxInfo	1/1/N:17,18,19,4,2,1,3,20,22,23,24,26,25,5,6,7,21,12,14,10,8,13,9,11,16,15,27,41,42,31,28,29,30,32,35,34,33,36,40,39,37,38/E:(1,2,3)(37,38)/F:m/E:m/CRV:34.5/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s5;s1;s2d6;s3d8;s4d5;s6d9;d7;s8;;;;;s14;s16;;s20;s22;;s25;s17s18s19;s14;d28;s7s22s29;s9s15;s10;s32;d15;d16;d32;s11s23;s16s27;s21s25;s24s26;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:-1.8149,-6.8187,0;-1.408,-7.7322,0;-2.8573,-2.3554,0;-3.8569,-2.249,0;-4.0405,-3.9743,0;-2.9909,-8.4428,0;;-3.0409,-4.0807,0;-2.8149,-6.7168,0;-1.9909,-8.5448,0;-2.4544,-3.2707,0;-4.4535,-3.0579,0;-3.408,-7.5283,0;.3065,-.9518,0;-2.6341,-4.9942,0;1.7966,7.5923,0;4.2979,6.7301,0;3.2964,7.7286,0;3.2994,5.7286,0;-.2823,-1.76,0;.7966,7.5908,0;.8058,1.5908,0;-.8712,-2.5683,0;.8042,2.5908,0;.7997,5.5908,0;.8012,4.5908,0;3.2979,6.7286,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-3.2218,-5.8033,0;-1.58,-9.4565,0;-2.1641,-10.2682,0;-1.6395,-5.0986,0;2.2953,8.4591,0;-.585,-9.5565,0;-1.46,-3.3765,0;2.2979,6.7271,0;.7981,6.5908,0;.8027,3.5908,0;-5.4479,-2.9521,0;-4.4028,-7.4268,0;-1.5216,-6.4137,0;-.9105,-7.783,0;-2.5623,-1.9517,0;-4.0583,-1.7914,0;-4.3337,-4.3793,0;-3.2824,-8.8491,0;-.4756,.1543,0;4.2987,6.2301,0;4.2972,7.2301,0;4.7979,6.7309,0;3.7964,7.7294,0;2.7964,7.7278,0;3.2956,8.2286,0;2.7995,5.7278,0;3.7994,5.7294,0;3.3002,5.2286,0;.1218,-2.0545,0;-.6865,-1.4656,0;.2966,7.59,0;.7958,8.0908,0;1.3058,1.5916,0;.3058,1.59,0;-.4671,-2.8627,0;-1.2753,-2.2739,0;.3042,2.59,0;1.3042,2.5916,0;.2997,5.59,0;1.2997,5.5916,0;1.3012,4.5916,0;.3012,4.59,0;-3.719,-5.7511,0;
Duplicates	CHEMBL5199337_t0;CHEMBL5199337_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199337_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199337_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199337_t0.sdf