CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186302_p0_t1 (2528147)

Formula C₂₂H₂₇Cl₂N₄O₅

MW 498.39

InChIKey BBSFBTJTCITUQB-FFSPTQJBNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.6827

PSA 140.89

MR 131.413

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.49494

PM7_Total_Energy_ev -5813.40234

PM7_Electronic_Energy_ev -53435.44699

PM7_Dipole_Debye 18.8872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.91

PM7_LUMO_Energy_ev -3.875

PM7_COSMO_Area_square_ang 453.56

PM7_COSMO_Volue_cubic_ang 559.34

PM7_Electron_Affinity_ev 3.875

PM7_Ionization_Energy_ev 11.91

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -7.8925

PM7_Electronigativity_ev 7.8925

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 7.752527224642191

OPENEYE_Name 4-[4-chloro-2-[[(1~{S})-1-[(2-chloro-4-nitro-phenyl)carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]butylammonium

SMILES c1cc(c(cc1N(=O)=O)Cl)NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCCCC[NH3+])Cl

Canonical_SMILES [NH3+]CCCCOc1ccc(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)/p+1/fC22H27Cl2N4O5/h25-27H/q+1

InChI_3D 1S/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)/p+1/t20-/m0/s1

AuxInfo 1/1/N:15,16,17,18,4,1,2,3,19,20,5,6,22,11,8,7,12,9,10,21,13,14,32,33,26,23,24,25,27,28,29,30,31/E:(1,2)(31,32)/F:m/E:m/CRV:28.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;;;;;s17;s17;s18;s14;s15s16s21;s9s14;s13s21;s8;s19;d13;d14;d25;d25;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;s24;s26;s26;s26;/rC:;-.8675,.4975,0;-2.7714,8.2052,0;-1.7662,8.2096,0;-1.7585,6.4746,0;.8675,1.5027,0;-2.7637,6.4702,0;.8675,.4975,0;-.8675,1.5027,0;-3.265,7.3355,0;-1.2547,7.3444,0;0,2.0104,0;-3.2612,5.6027,0;-2.3886,3.3732,0;-4.621,3.5006,0;-4.9911,4.8655,0;-5.7765,9.9226,0;-5.2727,9.0587,0;-6.2803,10.7864,0;-4.7688,8.1949,0;-3.2561,3.8707,0;-4.1236,4.3681,0;-2.3856,2.3732,0;-2.7586,4.7382,0;1.7328,-.0038,0;-6.7841,11.6502,0;-4.2612,5.5998,0;-1.524,3.8758,0;2.5995,.495,0;1.7313,-1.0038,0;-4.265,7.3311,0;-.2547,7.3488,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.0239,8.6367,0;-1.5194,8.6445,0;-1.5079,6.042,0;1.3012,1.7514,0;-5.0548,3.7493,0;-4.1873,3.2519,0;-4.8697,3.0669,0;-4.7423,5.2993,0;-5.4248,5.1143,0;-5.2398,4.4318,0;-5.3446,10.1745,0;-6.2084,9.6706,0;-5.7046,8.8068,0;-4.8407,9.3106,0;-5.8484,11.0383,0;-6.7122,10.5345,0;-5.2008,7.943,0;-4.3369,8.4468,0;-3.5048,3.4369,0;-3.8748,4.8019,0;-2.8179,2.1219,0;-2.2586,4.7396,0;-6.3522,11.9021,0;-7.216,11.3983,0;-7.036,12.0821,0;

Duplicates CHEMBL5186302_p0_t1;CHEMBL5186302_p7_t0;CHEMBL5186302_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186302_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186302_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186302_p0_t1.sdf

Formula	C₂₂H₂₇Cl₂N₄O₅
MW	498.39
InChIKey	BBSFBTJTCITUQB-FFSPTQJBNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.6827
PSA	140.89
MR	131.413
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.49494
PM7_Total_Energy_ev	-5813.40234
PM7_Electronic_Energy_ev	-53435.44699
PM7_Dipole_Debye	18.8872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.91
PM7_LUMO_Energy_ev	-3.875
PM7_COSMO_Area_square_ang	453.56
PM7_COSMO_Volue_cubic_ang	559.34
PM7_Electron_Affinity_ev	3.875
PM7_Ionization_Energy_ev	11.91
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-7.8925
PM7_Electronigativity_ev	7.8925
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	7.752527224642191
OPENEYE_Name	4-[4-chloro-2-[[(1~{S})-1-[(2-chloro-4-nitro-phenyl)carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]butylammonium
SMILES	c1cc(c(cc1N(=O)=O)Cl)NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCCCC[NH3+])Cl
Canonical_SMILES	[NH3+]CCCCOc1ccc(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)/p+1/fC22H27Cl2N4O5/h25-27H/q+1
InChI_3D	1S/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)/p+1/t20-/m0/s1
AuxInfo	1/1/N:15,16,17,18,4,1,2,3,19,20,5,6,22,11,8,7,12,9,10,21,13,14,32,33,26,23,24,25,27,28,29,30,31/E:(1,2)(31,32)/F:m/E:m/CRV:28.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;;;;;s17;s17;s18;s14;s15s16s21;s9s14;s13s21;s8;s19;d13;d14;d25;d25;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;s24;s26;s26;s26;/rC:;-.8675,.4975,0;-2.7714,8.2052,0;-1.7662,8.2096,0;-1.7585,6.4746,0;.8675,1.5027,0;-2.7637,6.4702,0;.8675,.4975,0;-.8675,1.5027,0;-3.265,7.3355,0;-1.2547,7.3444,0;0,2.0104,0;-3.2612,5.6027,0;-2.3886,3.3732,0;-4.621,3.5006,0;-4.9911,4.8655,0;-5.7765,9.9226,0;-5.2727,9.0587,0;-6.2803,10.7864,0;-4.7688,8.1949,0;-3.2561,3.8707,0;-4.1236,4.3681,0;-2.3856,2.3732,0;-2.7586,4.7382,0;1.7328,-.0038,0;-6.7841,11.6502,0;-4.2612,5.5998,0;-1.524,3.8758,0;2.5995,.495,0;1.7313,-1.0038,0;-4.265,7.3311,0;-.2547,7.3488,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.0239,8.6367,0;-1.5194,8.6445,0;-1.5079,6.042,0;1.3012,1.7514,0;-5.0548,3.7493,0;-4.1873,3.2519,0;-4.8697,3.0669,0;-4.7423,5.2993,0;-5.4248,5.1143,0;-5.2398,4.4318,0;-5.3446,10.1745,0;-6.2084,9.6706,0;-5.7046,8.8068,0;-4.8407,9.3106,0;-5.8484,11.0383,0;-6.7122,10.5345,0;-5.2008,7.943,0;-4.3369,8.4468,0;-3.5048,3.4369,0;-3.8748,4.8019,0;-2.8179,2.1219,0;-2.2586,4.7396,0;-6.3522,11.9021,0;-7.216,11.3983,0;-7.036,12.0821,0;
Duplicates	CHEMBL5186302_p0_t1;CHEMBL5186302_p7_t0;CHEMBL5186302_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186302_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186302_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186302_p0_t1.sdf