CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189204_t0 (2531260)

Formula C₂₃H₂₆Cl₂N₄O₇

MW 541.39

InChIKey DOBSTUQXQWRYPC-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

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 2.68

logP 5.8315

PSA 155.42

MR 135.188

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.67695

PM7_Total_Energy_ev -6520.01808

PM7_Electronic_Energy_ev -61458.54206

PM7_Dipole_Debye 3.02376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.713

PM7_LUMO_Energy_ev -1.771

PM7_COSMO_Area_square_ang 468.7

PM7_COSMO_Volue_cubic_ang 606.28

PM7_Electron_Affinity_ev 1.771

PM7_Ionization_Energy_ev 9.713

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -5.742

PM7_Electronigativity_ev 5.742

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 4.151418282548477

OPENEYE_Name ~{tert}-butyl ~{N}-[2-[4-chloro-2-[[(1~{S})-2-(2-chloro-4-nitro-anilino)-1-methyl-2-oxo-ethyl]carbamoyl]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)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)C)Cl

InChI 1/C23H26Cl2N4O7/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/h5-8,11-13H,9-10H2,1-4H3,(H,26,32)(H,27,31)(H,28,30)/f/h26-28H

InChI_3D 1S/C23H27Cl2N4O7/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/h5-8,11-13H,9-10H2,1-4H3,(H,26,32)(H,27,31)(H,28,30)(H,33,34)/t13-/m0/s1

AuxInfo 1/1/N:16,17,18,19,4,2,1,3,20,21,5,6,22,11,9,7,12,8,10,14,13,15,23,35,36,26,25,24,27,30,29,31,28,32,33,34/E:(2,3,4)(33,34)/F:m/E:m/CRV:29.5/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;;;;s20;s14s16;s17s18s19;s8s14;s13s22;s15s20;s9;s27;d13;d14;d15;d27;s10s21;s15s23;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;/rC:-.8675,.4975,0;;-2.5811,-3.5037,0;-3.4494,-4.0101,0;-4.3235,-2.5114,0;.8675,1.5027,0;-3.4552,-2.005,0;-.8675,1.5027,0;.8675,.4975,0;-2.5884,-2.5037,0;-4.3251,-3.5165,0;0,2.0104,0;-3.4582,-1.005,0;-2.5995,1.4976,0;.8844,-4.4884,0;-3.5966,.4946,0;1.7615,-6.9846,0;2.757,-5.9802,0;.7571,-5.989,0;.0118,-2.9922,0;-.8564,-2.496,0;-2.5966,.4976,0;1.7571,-5.9846,0;-1.735,2.0001,0;-2.5936,-.5024,0;.88,-3.4884,0;1.7328,-.0038,0;2.5995,.495,0;-4.3257,-.5075,0;-3.467,1.995,0;.0206,-4.9922,0;1.7313,-1.0038,0;-1.7246,-1.9999,0;1.7527,-4.9846,0;-5.1889,-4.0203,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-2.1467,-3.7511,0;-3.4458,-4.5101,0;-4.7569,-2.262,0;1.3012,1.7514,0;-3.5981,.9946,0;-3.5951,-.0054,0;-4.0966,.4932,0;1.2615,-6.9868,0;2.2614,-6.9824,0;1.7637,-7.4846,0;2.7592,-6.4802,0;2.7548,-5.4802,0;3.257,-5.978,0;.7549,-5.489,0;.7593,-6.489,0;.2571,-5.9912,0;-.2363,-3.4263,0;.2599,-2.5581,0;-.6083,-2.0619,0;-1.1045,-2.9302,0;-2.0966,.4991,0;-1.7365,2.5001,0;-2.1599,-.7511,0;1.3119,-3.2365,0;

Duplicates CHEMBL5189204_t0;CHEMBL5189204_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189204_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189204_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189204_t0.sdf

Formula	C₂₃H₂₆Cl₂N₄O₇
MW	541.39
InChIKey	DOBSTUQXQWRYPC-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
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	2.68
logP	5.8315
PSA	155.42
MR	135.188
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.67695
PM7_Total_Energy_ev	-6520.01808
PM7_Electronic_Energy_ev	-61458.54206
PM7_Dipole_Debye	3.02376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.713
PM7_LUMO_Energy_ev	-1.771
PM7_COSMO_Area_square_ang	468.7
PM7_COSMO_Volue_cubic_ang	606.28
PM7_Electron_Affinity_ev	1.771
PM7_Ionization_Energy_ev	9.713
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-5.742
PM7_Electronigativity_ev	5.742
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	4.151418282548477
OPENEYE_Name	~{tert}-butyl ~{N}-[2-[4-chloro-2-[[(1~{S})-2-(2-chloro-4-nitro-anilino)-1-methyl-2-oxo-ethyl]carbamoyl]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)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)C)Cl
InChI	1/C23H26Cl2N4O7/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/h5-8,11-13H,9-10H2,1-4H3,(H,26,32)(H,27,31)(H,28,30)/f/h26-28H
InChI_3D	1S/C23H27Cl2N4O7/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/h5-8,11-13H,9-10H2,1-4H3,(H,26,32)(H,27,31)(H,28,30)(H,33,34)/t13-/m0/s1
AuxInfo	1/1/N:16,17,18,19,4,2,1,3,20,21,5,6,22,11,9,7,12,8,10,14,13,15,23,35,36,26,25,24,27,30,29,31,28,32,33,34/E:(2,3,4)(33,34)/F:m/E:m/CRV:29.5/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;;;;s20;s14s16;s17s18s19;s8s14;s13s22;s15s20;s9;s27;d13;d14;d15;d27;s10s21;s15s23;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;/rC:-.8675,.4975,0;;-2.5811,-3.5037,0;-3.4494,-4.0101,0;-4.3235,-2.5114,0;.8675,1.5027,0;-3.4552,-2.005,0;-.8675,1.5027,0;.8675,.4975,0;-2.5884,-2.5037,0;-4.3251,-3.5165,0;0,2.0104,0;-3.4582,-1.005,0;-2.5995,1.4976,0;.8844,-4.4884,0;-3.5966,.4946,0;1.7615,-6.9846,0;2.757,-5.9802,0;.7571,-5.989,0;.0118,-2.9922,0;-.8564,-2.496,0;-2.5966,.4976,0;1.7571,-5.9846,0;-1.735,2.0001,0;-2.5936,-.5024,0;.88,-3.4884,0;1.7328,-.0038,0;2.5995,.495,0;-4.3257,-.5075,0;-3.467,1.995,0;.0206,-4.9922,0;1.7313,-1.0038,0;-1.7246,-1.9999,0;1.7527,-4.9846,0;-5.1889,-4.0203,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-2.1467,-3.7511,0;-3.4458,-4.5101,0;-4.7569,-2.262,0;1.3012,1.7514,0;-3.5981,.9946,0;-3.5951,-.0054,0;-4.0966,.4932,0;1.2615,-6.9868,0;2.2614,-6.9824,0;1.7637,-7.4846,0;2.7592,-6.4802,0;2.7548,-5.4802,0;3.257,-5.978,0;.7549,-5.489,0;.7593,-6.489,0;.2571,-5.9912,0;-.2363,-3.4263,0;.2599,-2.5581,0;-.6083,-2.0619,0;-1.1045,-2.9302,0;-2.0966,.4991,0;-1.7365,2.5001,0;-2.1599,-.7511,0;1.3119,-3.2365,0;
Duplicates	CHEMBL5189204_t0;CHEMBL5189204_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189204_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189204_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189204_t0.sdf