CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199535_p0_t0 (2542511)

Formula C₂₃H₂₆Cl₂N₄O₅

MW 509.39

InChIKey VVSUKRYDFBMHQK-VEORKLDJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.84

logP 5.6328

PSA 129.12

MR 135.277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.31479

PM7_Total_Energy_ev -5928.70804

PM7_Electronic_Energy_ev -54735.04466

PM7_Dipole_Debye 3.06907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -1.734

PM7_COSMO_Area_square_ang 458.52

PM7_COSMO_Volue_cubic_ang 577.03

PM7_Electron_Affinity_ev 1.734

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -5.464

PM7_Electronigativity_ev 5.464

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 4.002050402144772

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

SMILES c1cc(cc(c1NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OC3CCNCC3)Cl)Cl)[N+](=O)[O-]

Canonical_SMILES Clc1ccc(c(c1)C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)C(C)C)OC1CCNCC1

InChI 1/C23H26Cl2N4O5/c1-13(2)21(23(31)27-19-5-4-15(29(32)33)12-18(19)25)28-22(30)17-11-14(24)3-6-20(17)34-16-7-9-26-10-8-16/h3-6,11-13,16,21,26H,7-10H2,1-2H3,(H,27,31)(H,28,30)/f/h27-28H

InChI_3D 1S/C23H27Cl2N4O5/c1-13(2)21(23(31)27-19-5-4-15(29(32)33)12-18(19)25)28-22(30)17-11-14(24)3-6-20(17)34-16-7-9-26-10-8-16/h3-6,11-13,16,21,26H,7-10H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/t21-/m0/s1

AuxInfo 1/1/N:20,21,4,2,1,3,15,16,17,18,5,6,23,11,9,19,7,12,8,10,22,13,14,33,34,24,25,26,27,29,30,28,31,32/E:(1,2)(7,8)(9,10)(32,33)/F:m/E:m/CRV:29.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;s15;s16;s15s16;;;s14;s20s21s22;s17s18;s8s14;s13s22;s9;s27;d13;d14;d27;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:3.7709,-4.138,0;3.945,-5.1227,0;-.6864,-1.8759,0;-1.0311,-2.8201,0;.5987,-3.4151,0;5.6545,-4.8256,0;.9434,-2.4709,0;4.5425,-3.4938,0;4.8829,-5.4698,0;.2991,-1.706,0;-.3903,-3.5945,0;5.4882,-3.8343,0;1.9281,-2.2967,0;3.4285,-2.1675,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.065,-.0239,0;2.9062,.7867,0;3.2544,-1.1827,0;3.0803,-.198,0;0,2.0104,0;4.3684,-2.509,0;2.2697,-1.3569,0;5.0526,-6.4553,0;5.991,-6.801,0;2.5713,-3.0625,0;2.6628,-2.8106,0;4.2841,-7.0951,0;.642,-.7667,0;-.7332,-4.5339,0;6.2559,-3.1934,0;3.3012,-3.9665,0;3.5612,-5.4432,0;-1.0069,-1.4921,0;-1.5238,-2.905,0;.9208,-3.7975,0;6.1234,-4.9991,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.1521,-.5163,0;3.978,.4685,0;4.5574,.0632,0;3.3985,.8738,0;2.4138,.6996,0;2.8191,1.2791,0;3.7468,-1.0957,0;2.5879,-.2851,0;0,2.5104,0;4.7513,-2.1875,0;1.9481,-.974,0;

Duplicates CHEMBL5199535_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199535_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199535_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199535_p0_t0.sdf

Formula	C₂₃H₂₆Cl₂N₄O₅
MW	509.39
InChIKey	VVSUKRYDFBMHQK-VEORKLDJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.84
logP	5.6328
PSA	129.12
MR	135.277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.31479
PM7_Total_Energy_ev	-5928.70804
PM7_Electronic_Energy_ev	-54735.04466
PM7_Dipole_Debye	3.06907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-1.734
PM7_COSMO_Area_square_ang	458.52
PM7_COSMO_Volue_cubic_ang	577.03
PM7_Electron_Affinity_ev	1.734
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-5.464
PM7_Electronigativity_ev	5.464
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	4.002050402144772
OPENEYE_Name	5-chloro-~{N}-[(1~{S})-1-[(2-chloro-4-nitro-phenyl)carbamoyl]-2-methyl-propyl]-2-(4-piperidyloxy)benzamide
SMILES	c1cc(cc(c1NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OC3CCNCC3)Cl)Cl)[N+](=O)[O-]
Canonical_SMILES	Clc1ccc(c(c1)C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)C(C)C)OC1CCNCC1
InChI	1/C23H26Cl2N4O5/c1-13(2)21(23(31)27-19-5-4-15(29(32)33)12-18(19)25)28-22(30)17-11-14(24)3-6-20(17)34-16-7-9-26-10-8-16/h3-6,11-13,16,21,26H,7-10H2,1-2H3,(H,27,31)(H,28,30)/f/h27-28H
InChI_3D	1S/C23H27Cl2N4O5/c1-13(2)21(23(31)27-19-5-4-15(29(32)33)12-18(19)25)28-22(30)17-11-14(24)3-6-20(17)34-16-7-9-26-10-8-16/h3-6,11-13,16,21,26H,7-10H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/t21-/m0/s1
AuxInfo	1/1/N:20,21,4,2,1,3,15,16,17,18,5,6,23,11,9,19,7,12,8,10,22,13,14,33,34,24,25,26,27,29,30,28,31,32/E:(1,2)(7,8)(9,10)(32,33)/F:m/E:m/CRV:29.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;s15;s16;s15s16;;;s14;s20s21s22;s17s18;s8s14;s13s22;s9;s27;d13;d14;d27;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:3.7709,-4.138,0;3.945,-5.1227,0;-.6864,-1.8759,0;-1.0311,-2.8201,0;.5987,-3.4151,0;5.6545,-4.8256,0;.9434,-2.4709,0;4.5425,-3.4938,0;4.8829,-5.4698,0;.2991,-1.706,0;-.3903,-3.5945,0;5.4882,-3.8343,0;1.9281,-2.2967,0;3.4285,-2.1675,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.065,-.0239,0;2.9062,.7867,0;3.2544,-1.1827,0;3.0803,-.198,0;0,2.0104,0;4.3684,-2.509,0;2.2697,-1.3569,0;5.0526,-6.4553,0;5.991,-6.801,0;2.5713,-3.0625,0;2.6628,-2.8106,0;4.2841,-7.0951,0;.642,-.7667,0;-.7332,-4.5339,0;6.2559,-3.1934,0;3.3012,-3.9665,0;3.5612,-5.4432,0;-1.0069,-1.4921,0;-1.5238,-2.905,0;.9208,-3.7975,0;6.1234,-4.9991,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.1521,-.5163,0;3.978,.4685,0;4.5574,.0632,0;3.3985,.8738,0;2.4138,.6996,0;2.8191,1.2791,0;3.7468,-1.0957,0;2.5879,-.2851,0;0,2.5104,0;4.7513,-2.1875,0;1.9481,-.974,0;
Duplicates	CHEMBL5199535_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199535_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199535_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199535_p0_t0.sdf