CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195397_t0 (2538110)

Formula C₂₃H₂₄Cl₂N₄O₇

MW 539.37

InChIKey RTADRQJFZWJYAS-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.02

logP 5.9567

PSA 155.42

MR 134.714

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.10975

PM7_Total_Energy_ev -6492.23486

PM7_Electronic_Energy_ev -62019.23793

PM7_Dipole_Debye 8.19199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 441.44

PM7_COSMO_Volue_cubic_ang 617.03

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -5.637

PM7_Electronigativity_ev 5.637

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 3.8348743664011584

OPENEYE_Name ~{tert}-butyl ~{N}-[2-[4-chloro-2-[1-[(2-chloro-4-nitro-phenyl)carbamoyl]vinylcarbamoyl]phenoxy]ethyl]carbamate

SMILES c1cc(cc(c1NC(=O)C(=C)NC(=O)c2cc(ccc2OCCNC(=O)OC(C)(C)C)Cl)Cl)[N+](=O)[O-]

Canonical_SMILES O=C(OC(C)(C)C)NCCOc1ccc(cc1C(=O)NC(=C)C(=O)Nc1ccc(cc1Cl)[N](=O)O)Cl

InChI 1/C23H24Cl2N4O7/c1-13(20(30)28-18-7-6-15(29(33)34)12-17(18)25)27-21(31)16-11-14(24)5-8-19(16)35-10-9-26-22(32)36-23(2,3)4/h5-8,11-12H,1,9-10H2,2-4H3,(H,26,32)(H,27,31)(H,28,30)/f/h26-28H

InChI_3D 1S/C23H25Cl2N4O7/c1-13(20(30)28-18-7-6-15(29(33)34)12-17(18)25)27-21(31)16-11-14(24)5-8-19(16)35-10-9-26-22(32)36-23(2,3)4/h5-8,11-12H,1,9-10H2,2-4H3,(H,26,32)(H,27,31)(H,28,30)(H,33,34)

AuxInfo 1/1/N:13,18,19,20,4,2,1,3,21,22,5,6,15,11,9,7,12,8,10,16,14,17,23,35,36,26,25,24,27,30,29,31,28,32,33,34/E:(2,3,4)(33,34)/F:m/E:m/CRV:29.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;;s7;d13;s15;;;;;;s21;s18s19s20;s8s16;s14s15;s17s21;s9;s27;d14;d16;d17;d27;s10s22;s17s23;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:-.8675,.4975,0;;-4.3529,7.4937,0;-3.4846,8.0002,0;-2.6105,6.5014,0;.8675,1.5027,0;-3.4788,5.995,0;-.8675,1.5027,0;.8675,.4975,0;-4.3456,6.4937,0;-2.609,7.5066,0;0,2.0104,0;-3.47,2.995,0;-3.4759,4.995,0;-2.6054,3.4976,0;-1.7379,3.0001,0;-8.6779,6.9747,0;-9.5549,9.4708,0;-8.5506,8.4752,0;-10.5505,8.4664,0;-6.9459,6.9823,0;-6.0777,6.4861,0;-9.5505,8.4708,0;-1.735,2.0001,0;-2.6084,4.4976,0;-7.8141,7.4785,0;1.7328,-.0038,0;2.5995,.495,0;-4.3404,4.4925,0;-.8734,3.5027,0;-8.6735,5.9747,0;1.7313,-1.0038,0;-5.2095,5.9899,0;-9.5461,7.4709,0;-1.7452,8.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-4.7874,7.7412,0;-3.4883,8.5001,0;-2.1772,6.2521,0;1.3012,1.7514,0;-3.4685,2.495,0;-3.9037,3.2438,0;-10.0549,9.4686,0;-9.055,9.473,0;-9.5571,9.9708,0;-8.5528,8.9752,0;-8.5484,7.9752,0;-8.0506,8.4774,0;-10.5483,7.9664,0;-10.5527,8.9664,0;-11.0505,8.4642,0;-6.6978,7.4164,0;-7.194,6.5482,0;-6.3258,6.052,0;-5.8296,6.9202,0;-2.1673,1.7489,0;-2.1761,4.7489,0;-7.8163,7.9785,0;

Duplicates CHEMBL5195397_t0;CHEMBL5195397_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195397_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195397_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195397_t0.sdf

Formula	C₂₃H₂₄Cl₂N₄O₇
MW	539.37
InChIKey	RTADRQJFZWJYAS-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.02
logP	5.9567
PSA	155.42
MR	134.714
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.10975
PM7_Total_Energy_ev	-6492.23486
PM7_Electronic_Energy_ev	-62019.23793
PM7_Dipole_Debye	8.19199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	441.44
PM7_COSMO_Volue_cubic_ang	617.03
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-5.637
PM7_Electronigativity_ev	5.637
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	3.8348743664011584
OPENEYE_Name	~{tert}-butyl ~{N}-[2-[4-chloro-2-[1-[(2-chloro-4-nitro-phenyl)carbamoyl]vinylcarbamoyl]phenoxy]ethyl]carbamate
SMILES	c1cc(cc(c1NC(=O)C(=C)NC(=O)c2cc(ccc2OCCNC(=O)OC(C)(C)C)Cl)Cl)[N+](=O)[O-]
Canonical_SMILES	O=C(OC(C)(C)C)NCCOc1ccc(cc1C(=O)NC(=C)C(=O)Nc1ccc(cc1Cl)[N](=O)O)Cl
InChI	1/C23H24Cl2N4O7/c1-13(20(30)28-18-7-6-15(29(33)34)12-17(18)25)27-21(31)16-11-14(24)5-8-19(16)35-10-9-26-22(32)36-23(2,3)4/h5-8,11-12H,1,9-10H2,2-4H3,(H,26,32)(H,27,31)(H,28,30)/f/h26-28H
InChI_3D	1S/C23H25Cl2N4O7/c1-13(20(30)28-18-7-6-15(29(33)34)12-17(18)25)27-21(31)16-11-14(24)5-8-19(16)35-10-9-26-22(32)36-23(2,3)4/h5-8,11-12H,1,9-10H2,2-4H3,(H,26,32)(H,27,31)(H,28,30)(H,33,34)
AuxInfo	1/1/N:13,18,19,20,4,2,1,3,21,22,5,6,15,11,9,7,12,8,10,16,14,17,23,35,36,26,25,24,27,30,29,31,28,32,33,34/E:(2,3,4)(33,34)/F:m/E:m/CRV:29.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;;s7;d13;s15;;;;;;s21;s18s19s20;s8s16;s14s15;s17s21;s9;s27;d14;d16;d17;d27;s10s22;s17s23;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:-.8675,.4975,0;;-4.3529,7.4937,0;-3.4846,8.0002,0;-2.6105,6.5014,0;.8675,1.5027,0;-3.4788,5.995,0;-.8675,1.5027,0;.8675,.4975,0;-4.3456,6.4937,0;-2.609,7.5066,0;0,2.0104,0;-3.47,2.995,0;-3.4759,4.995,0;-2.6054,3.4976,0;-1.7379,3.0001,0;-8.6779,6.9747,0;-9.5549,9.4708,0;-8.5506,8.4752,0;-10.5505,8.4664,0;-6.9459,6.9823,0;-6.0777,6.4861,0;-9.5505,8.4708,0;-1.735,2.0001,0;-2.6084,4.4976,0;-7.8141,7.4785,0;1.7328,-.0038,0;2.5995,.495,0;-4.3404,4.4925,0;-.8734,3.5027,0;-8.6735,5.9747,0;1.7313,-1.0038,0;-5.2095,5.9899,0;-9.5461,7.4709,0;-1.7452,8.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-4.7874,7.7412,0;-3.4883,8.5001,0;-2.1772,6.2521,0;1.3012,1.7514,0;-3.4685,2.495,0;-3.9037,3.2438,0;-10.0549,9.4686,0;-9.055,9.473,0;-9.5571,9.9708,0;-8.5528,8.9752,0;-8.5484,7.9752,0;-8.0506,8.4774,0;-10.5483,7.9664,0;-10.5527,8.9664,0;-11.0505,8.4642,0;-6.6978,7.4164,0;-7.194,6.5482,0;-6.3258,6.052,0;-5.8296,6.9202,0;-2.1673,1.7489,0;-2.1761,4.7489,0;-7.8163,7.9785,0;
Duplicates	CHEMBL5195397_t0;CHEMBL5195397_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195397_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195397_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195397_t0.sdf