CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186302_p0_t0 (2528146)

Formula C₂₂H₂₆Cl₂N₄O₅

MW 497.38

InChIKey BBSFBTJTCITUQB-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 6

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 2.78

logP 5.9912

PSA 143.11

MR 128.575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.17117

PM7_Total_Energy_ev -5805.97169

PM7_Electronic_Energy_ev -52429.19565

PM7_Dipole_Debye 4.36334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev -1.57

PM7_COSMO_Area_square_ang 449.48

PM7_COSMO_Volue_cubic_ang 571.79

PM7_Electron_Affinity_ev 1.57

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -5.602

PM7_Electronigativity_ev 5.602

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 3.8916671626984125

OPENEYE_Name 2-(4-aminobutoxy)-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(ccc2OCCCCN)Cl)Cl)[N+](=O)[O-]

Canonical_SMILES NCCCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)C(C)C)Cl

InChI 1/C22H26Cl2N4O5/c1-13(2)20(22(30)26-18-7-6-15(28(31)32)12-17(18)24)27-21(29)16-11-14(23)5-8-19(16)33-10-4-3-9-25/h5-8,11-13,20H,3-4,9-10,25H2,1-2H3,(H,26,30)(H,27,29)/f/h26-27H

InChI_3D 1S/C22H27Cl2N4O5/c1-13(2)20(22(30)26-18-7-6-15(28(31)32)12-17(18)24)27-21(29)16-11-14(23)5-8-19(16)33-10-4-3-9-25/h5-8,11-13,20H,3-4,9-10,25H2,1-2H3,(H,26,30)(H,27,29)(H,31,32)/t20-/m0/s1

AuxInfo 1/1/N:15,16,17,18,4,2,1,3,19,20,5,6,22,11,9,7,12,8,10,21,13,14,32,33,23,24,25,26,28,29,27,30,31/E:(1,2)(31,32)/F:m/E:m/CRV:28.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;s17;s17;s18;s14;s15s16s21;s19;s8s14;s13s21;s9;s26;d13;d14;d26;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;/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;-9.9632,1.1135,0;-8.9632,1.115,0;-10.9632,1.112,0;-7.9632,1.1165,0;-3.467,1.995,0;-4.3345,2.4925,0;-11.9632,1.1105,0;-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;-9.9625,.6135,0;-9.964,1.6135,0;-8.964,1.615,0;-8.9625,.615,0;-10.9625,.612,0;-10.964,1.612,0;-7.964,1.6165,0;-7.9625,.6165,0;-3.2183,2.4288,0;-4.5833,2.0587,0;-12.2139,1.5431,0;-12.2126,.6771,0;-1.7365,2.5001,0;-3.7132,.6953,0;

Duplicates CHEMBL5186302_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186302_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186302_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186302_p0_t0.sdf

Formula	C₂₂H₂₆Cl₂N₄O₅
MW	497.38
InChIKey	BBSFBTJTCITUQB-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	6
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	2.78
logP	5.9912
PSA	143.11
MR	128.575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.17117
PM7_Total_Energy_ev	-5805.97169
PM7_Electronic_Energy_ev	-52429.19565
PM7_Dipole_Debye	4.36334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	-1.57
PM7_COSMO_Area_square_ang	449.48
PM7_COSMO_Volue_cubic_ang	571.79
PM7_Electron_Affinity_ev	1.57
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-5.602
PM7_Electronigativity_ev	5.602
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	3.8916671626984125
OPENEYE_Name	2-(4-aminobutoxy)-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(ccc2OCCCCN)Cl)Cl)[N+](=O)[O-]
Canonical_SMILES	NCCCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)C(C)C)Cl
InChI	1/C22H26Cl2N4O5/c1-13(2)20(22(30)26-18-7-6-15(28(31)32)12-17(18)24)27-21(29)16-11-14(23)5-8-19(16)33-10-4-3-9-25/h5-8,11-13,20H,3-4,9-10,25H2,1-2H3,(H,26,30)(H,27,29)/f/h26-27H
InChI_3D	1S/C22H27Cl2N4O5/c1-13(2)20(22(30)26-18-7-6-15(28(31)32)12-17(18)24)27-21(29)16-11-14(23)5-8-19(16)33-10-4-3-9-25/h5-8,11-13,20H,3-4,9-10,25H2,1-2H3,(H,26,30)(H,27,29)(H,31,32)/t20-/m0/s1
AuxInfo	1/1/N:15,16,17,18,4,2,1,3,19,20,5,6,22,11,9,7,12,8,10,21,13,14,32,33,23,24,25,26,28,29,27,30,31/E:(1,2)(31,32)/F:m/E:m/CRV:28.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;s17;s17;s18;s14;s15s16s21;s19;s8s14;s13s21;s9;s26;d13;d14;d26;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;/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;-9.9632,1.1135,0;-8.9632,1.115,0;-10.9632,1.112,0;-7.9632,1.1165,0;-3.467,1.995,0;-4.3345,2.4925,0;-11.9632,1.1105,0;-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;-9.9625,.6135,0;-9.964,1.6135,0;-8.964,1.615,0;-8.9625,.615,0;-10.9625,.612,0;-10.964,1.612,0;-7.964,1.6165,0;-7.9625,.6165,0;-3.2183,2.4288,0;-4.5833,2.0587,0;-12.2139,1.5431,0;-12.2126,.6771,0;-1.7365,2.5001,0;-3.7132,.6953,0;
Duplicates	CHEMBL5186302_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186302_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186302_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186302_p0_t0.sdf