CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185771_p0_t0 (2527570)

Formula C₂₀H₂₂Cl₂N₄O₅

MW 469.32

InChIKey XJHFVHBZBUEZLH-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 5.211

PSA 143.11

MR 118.961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.17132

PM7_Total_Energy_ev -5505.97824

PM7_Electronic_Energy_ev -45695.27991

PM7_Dipole_Debye 4.84172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev -1.709

PM7_COSMO_Area_square_ang 444.9

PM7_COSMO_Volue_cubic_ang 521.64

PM7_Electron_Affinity_ev 1.709

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -5.658

PM7_Electronigativity_ev 5.658

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 4.0533000759685995

OPENEYE_Name 2-(2-aminoethoxy)-5-chloro-~{N}-[(1~{S})-1-[(2-chloro-4-nitro-phenyl)carbamoyl]-2-methyl-propyl]benzamide

SMILES c1cc(cc(c1NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCCN)Cl)Cl)[N+](=O)[O-]

Canonical_SMILES NCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)C(C)C)Cl

InChI 1/C20H22Cl2N4O5/c1-11(2)18(20(28)24-16-5-4-13(26(29)30)10-15(16)22)25-19(27)14-9-12(21)3-6-17(14)31-8-7-23/h3-6,9-11,18H,7-8,23H2,1-2H3,(H,24,28)(H,25,27)/f/h24-25H

InChI_3D 1S/C20H23Cl2N4O5/c1-11(2)18(20(28)24-16-5-4-13(26(29)30)10-15(16)22)25-19(27)14-9-12(21)3-6-17(14)31-8-7-23/h3-6,9-11,18H,7-8,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-/m0/s1

AuxInfo 1/1/N:15,16,4,2,1,3,17,18,5,6,20,11,9,7,12,8,10,19,13,14,30,31,21,22,23,24,26,27,25,28,29/E:(1,2)(29,30)/F:m/E:m/CRV:26.5/rA:53cCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;s17;s14;s15s16s19;s17;s8s14;s13s19;s9;s24;d13;d14;d24;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;/rC:-.8675,.4975,0;;-6.9632,-.6127,0;-6.4593,-1.4824,0;-4.958,-.6127,0;.8675,1.5027,0;-5.4619,.2571,0;-.8675,1.5027,0;.8675,.4975,0;-6.4619,.2527,0;-5.4541,-1.4869,0;0,2.0104,0;-4.9645,1.1246,0;-2.5995,1.4976,0;-3.8371,3.36,0;-5.202,2.9899,0;-8.9632,1.115,0;-7.9632,1.1165,0;-3.467,1.995,0;-4.3345,2.4925,0;-9.9632,1.1135,0;-1.735,2.0001,0;-3.9645,1.1275,0;1.7328,-.0038,0;2.5995,.495,0;-5.467,1.9891,0;-2.5966,.4976,0;1.7313,-1.0038,0;-6.9632,1.118,0;-4.9528,-2.3521,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-7.4632,-.6127,0;-6.7099,-1.9151,0;-4.458,-.6105,0;1.3012,1.7514,0;-4.2708,3.6087,0;-3.4033,3.1113,0;-3.5884,3.7937,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-5.6358,3.2386,0;-8.9625,.615,0;-8.964,1.615,0;-7.964,1.6165,0;-7.9625,.6165,0;-3.2183,2.4288,0;-4.5833,2.0587,0;-10.2126,.6801,0;-10.2139,1.5461,0;-1.7365,2.5001,0;-3.7132,.6953,0;

Duplicates CHEMBL5185771_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185771_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185771_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185771_p0_t0.sdf

Formula	C₂₀H₂₂Cl₂N₄O₅
MW	469.32
InChIKey	XJHFVHBZBUEZLH-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	5.211
PSA	143.11
MR	118.961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.17132
PM7_Total_Energy_ev	-5505.97824
PM7_Electronic_Energy_ev	-45695.27991
PM7_Dipole_Debye	4.84172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	-1.709
PM7_COSMO_Area_square_ang	444.9
PM7_COSMO_Volue_cubic_ang	521.64
PM7_Electron_Affinity_ev	1.709
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-5.658
PM7_Electronigativity_ev	5.658
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	4.0533000759685995
OPENEYE_Name	2-(2-aminoethoxy)-5-chloro-~{N}-[(1~{S})-1-[(2-chloro-4-nitro-phenyl)carbamoyl]-2-methyl-propyl]benzamide
SMILES	c1cc(cc(c1NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCCN)Cl)Cl)[N+](=O)[O-]
Canonical_SMILES	NCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)C(C)C)Cl
InChI	1/C20H22Cl2N4O5/c1-11(2)18(20(28)24-16-5-4-13(26(29)30)10-15(16)22)25-19(27)14-9-12(21)3-6-17(14)31-8-7-23/h3-6,9-11,18H,7-8,23H2,1-2H3,(H,24,28)(H,25,27)/f/h24-25H
InChI_3D	1S/C20H23Cl2N4O5/c1-11(2)18(20(28)24-16-5-4-13(26(29)30)10-15(16)22)25-19(27)14-9-12(21)3-6-17(14)31-8-7-23/h3-6,9-11,18H,7-8,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-/m0/s1
AuxInfo	1/1/N:15,16,4,2,1,3,17,18,5,6,20,11,9,7,12,8,10,19,13,14,30,31,21,22,23,24,26,27,25,28,29/E:(1,2)(29,30)/F:m/E:m/CRV:26.5/rA:53cCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;s17;s14;s15s16s19;s17;s8s14;s13s19;s9;s24;d13;d14;d24;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;/rC:-.8675,.4975,0;;-6.9632,-.6127,0;-6.4593,-1.4824,0;-4.958,-.6127,0;.8675,1.5027,0;-5.4619,.2571,0;-.8675,1.5027,0;.8675,.4975,0;-6.4619,.2527,0;-5.4541,-1.4869,0;0,2.0104,0;-4.9645,1.1246,0;-2.5995,1.4976,0;-3.8371,3.36,0;-5.202,2.9899,0;-8.9632,1.115,0;-7.9632,1.1165,0;-3.467,1.995,0;-4.3345,2.4925,0;-9.9632,1.1135,0;-1.735,2.0001,0;-3.9645,1.1275,0;1.7328,-.0038,0;2.5995,.495,0;-5.467,1.9891,0;-2.5966,.4976,0;1.7313,-1.0038,0;-6.9632,1.118,0;-4.9528,-2.3521,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-7.4632,-.6127,0;-6.7099,-1.9151,0;-4.458,-.6105,0;1.3012,1.7514,0;-4.2708,3.6087,0;-3.4033,3.1113,0;-3.5884,3.7937,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-5.6358,3.2386,0;-8.9625,.615,0;-8.964,1.615,0;-7.964,1.6165,0;-7.9625,.6165,0;-3.2183,2.4288,0;-4.5833,2.0587,0;-10.2126,.6801,0;-10.2139,1.5461,0;-1.7365,2.5001,0;-3.7132,.6953,0;
Duplicates	CHEMBL5185771_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185771_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185771_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185771_p0_t0.sdf