CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199535_p0_t1 (2542512)

Formula C₂₃H₂₇Cl₂N₄O₅

MW 510.4

InChIKey VVSUKRYDFBMHQK-SAJGBFFQNA-O

Entry_Date 2023-10-01

Net_Charge 1

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 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.45

logP 5.9556

PSA 129.86

MR 137.82

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.95169

PM7_Total_Energy_ev -5936.15765

PM7_Electronic_Energy_ev -56938.60795

PM7_Dipole_Debye 15.25434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.276

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 441.32

PM7_COSMO_Volue_cubic_ang 570.28

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 12.276

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -8.133

PM7_Electronigativity_ev 8.133

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 7.982825126719768

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

SMILES c1cc(c(cc1N(=O)=O)Cl)NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OC3CC[NH2+]CC3)Cl

Canonical_SMILES Clc1ccc(c(c1)C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)N(=O)=O)C(C)C)OC1CC[NH2+]CC1

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)/p+1/fC23H27Cl2N4O5/h26-28H/q+1

InChI_3D 1S/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)/p+1/t21-/m0/s1

AuxInfo 1/1/N:20,21,4,1,2,3,15,16,17,18,5,6,23,11,8,19,7,12,9,10,22,13,14,33,34,27,24,25,26,28,29,30,31,32/E:(1,2)(7,8)(9,10)(32,33)/F:m/E:m/CRV:29.5/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;;;;s15;s16;s15s16;;;s14;s20s21s22;s9s14;s13s22;s8;s17s18;d13;d14;d26;d26;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;s27;s27;/rC:3.945,-5.1227,0;3.7709,-4.138,0;-.6864,-1.8759,0;-1.0311,-2.8201,0;.5987,-3.4151,0;5.6545,-4.8256,0;.9434,-2.4709,0;4.8829,-5.4698,0;4.5425,-3.4938,0;.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;4.3684,-2.509,0;2.2697,-1.3569,0;5.0526,-6.4553,0;0,2.0104,0;2.5713,-3.0625,0;2.6628,-2.8106,0;5.991,-6.801,0;4.2841,-7.0951,0;.642,-.7667,0;-.7332,-4.5339,0;6.2559,-3.1934,0;3.5612,-5.4432,0;3.3012,-3.9665,0;-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;4.7513,-2.1875,0;1.9481,-.974,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL5199535_p0_t1;CHEMBL5199535_p7_t0;CHEMBL5199535_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199535_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199535_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199535_p0_t1.sdf

Formula	C₂₃H₂₇Cl₂N₄O₅
MW	510.4
InChIKey	VVSUKRYDFBMHQK-SAJGBFFQNA-O
Entry_Date	2023-10-01
Net_Charge	1
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	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.45
logP	5.9556
PSA	129.86
MR	137.82
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.95169
PM7_Total_Energy_ev	-5936.15765
PM7_Electronic_Energy_ev	-56938.60795
PM7_Dipole_Debye	15.25434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.276
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	441.32
PM7_COSMO_Volue_cubic_ang	570.28
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	12.276
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-8.133
PM7_Electronigativity_ev	8.133
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	7.982825126719768
OPENEYE_Name	5-chloro-~{N}-[(1~{S})-1-[(2-chloro-4-nitro-phenyl)carbamoyl]-2-methyl-propyl]-2-piperidin-1-ium-4-yloxy-benzamide
SMILES	c1cc(c(cc1N(=O)=O)Cl)NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OC3CC[NH2+]CC3)Cl
Canonical_SMILES	Clc1ccc(c(c1)C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)N(=O)=O)C(C)C)OC1CC[NH2+]CC1
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)/p+1/fC23H27Cl2N4O5/h26-28H/q+1
InChI_3D	1S/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)/p+1/t21-/m0/s1
AuxInfo	1/1/N:20,21,4,1,2,3,15,16,17,18,5,6,23,11,8,19,7,12,9,10,22,13,14,33,34,27,24,25,26,28,29,30,31,32/E:(1,2)(7,8)(9,10)(32,33)/F:m/E:m/CRV:29.5/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;;;;s15;s16;s15s16;;;s14;s20s21s22;s9s14;s13s22;s8;s17s18;d13;d14;d26;d26;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;s27;s27;/rC:3.945,-5.1227,0;3.7709,-4.138,0;-.6864,-1.8759,0;-1.0311,-2.8201,0;.5987,-3.4151,0;5.6545,-4.8256,0;.9434,-2.4709,0;4.8829,-5.4698,0;4.5425,-3.4938,0;.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;4.3684,-2.509,0;2.2697,-1.3569,0;5.0526,-6.4553,0;0,2.0104,0;2.5713,-3.0625,0;2.6628,-2.8106,0;5.991,-6.801,0;4.2841,-7.0951,0;.642,-.7667,0;-.7332,-4.5339,0;6.2559,-3.1934,0;3.5612,-5.4432,0;3.3012,-3.9665,0;-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;4.7513,-2.1875,0;1.9481,-.974,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL5199535_p0_t1;CHEMBL5199535_p7_t0;CHEMBL5199535_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199535_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199535_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199535_p0_t1.sdf