CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191467 (2533797)

Formula C₂₃H₂₇ClF₃N₅O₅S

MW 578.01

InChIKey YNBLMVJKYWHKRJ-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.89

logP 5.6054

PSA 139.46

MR 140.985

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.09883

PM7_Total_Energy_ev -7437.15144

PM7_Electronic_Energy_ev -62548.95932

PM7_Dipole_Debye 10.55665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 536.99

PM7_COSMO_Volue_cubic_ang 628.04

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 3.021041251733266

OPENEYE_Name 1-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]-3-[5-(hydroxyamino)-5-oxo-pentyl]urea

SMILES c1cc(ccc1NC(=O)NCCCCC(=O)NO)S(=O)(=O)N2CCN(CC2)c3cc(cc(c3)Cl)C(F)(F)F

Canonical_SMILES ONC(=O)CCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1cc(Cl)cc(c1)C(F)(F)F

InChI 1/C23H27ClF3N5O5S/c24-17-13-16(23(25,26)27)14-19(15-17)31-9-11-32(12-10-31)38(36,37)20-6-4-18(5-7-20)29-22(34)28-8-2-1-3-21(33)30-35/h4-7,13-15,35H,1-3,8-12H2,(H,30,33)(H2,28,29,34)/f/h28-30H

InChI_3D 1S/C23H27ClF3N5O5S/c24-17-13-16(23(25,26)27)14-19(15-17)31-9-11-32(12-10-31)38(36,37)20-6-4-18(5-7-20)29-22(34)28-8-2-1-3-21(33)30-35/h4-7,13-15,35H,1-3,8-12H2,(H,30,33)(H2,28,29,34)

AuxInfo 1/1/N:20,21,19,1,2,3,4,22,15,16,17,18,6,5,7,8,12,10,9,11,13,14,23,38,34,35,36,28,26,27,24,25,29,30,33,31,32,37/E:(4,5)(6,7)(9,10)(11,12)(25,26,27)(36,37)/F:m/E:m/CRV:38.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s5d7;s1d2;s3d4;d6s7;;;;;s15;s16;s13;s19;s20;s21;s8;s9s15s16;s17s18;s10s14;s13;s14s22;d13;d14;;;s27;s23;s23;s23;s11s25d31d32;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s33;/rC:1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;1.7371,-2.9989,0;.8674,-1.4976,0;.8674,5.523,0;.8674,3.5126,0;-.0069,-3.0066,0;6.0636,10.523,0;1.7334,7.023,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.1975,10.023,0;4.3315,9.523,0;3.4655,9.023,0;2.5995,8.523,0;2.6046,-3.4964,0;.8674,-.4976,0;.8674,1.5126,0;.8674,6.523,0;6.0636,11.523,0;1.7334,8.023,0;6.9296,10.023,0;2.5995,6.523,0;1.8674,2.5126,0;-.1326,2.5126,0;6.9296,12.023,0;3.102,-2.6289,0;2.1071,-4.3639,0;3.472,-3.9939,0;.8674,2.5126,0;-.8722,-3.5079,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.4475,9.59,0;4.9475,10.456,0;4.5815,9.09,0;4.0815,9.956,0;3.7155,8.59,0;3.2155,9.456,0;2.8495,8.09,0;2.3495,8.956,0;.4344,6.773,0;5.6305,11.773,0;1.3004,8.273,0;6.9296,12.523,0;

Duplicates CHEMBL5191467

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191467.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191467.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191467.sdf

Formula	C₂₃H₂₇ClF₃N₅O₅S
MW	578.01
InChIKey	YNBLMVJKYWHKRJ-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.89
logP	5.6054
PSA	139.46
MR	140.985
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.09883
PM7_Total_Energy_ev	-7437.15144
PM7_Electronic_Energy_ev	-62548.95932
PM7_Dipole_Debye	10.55665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	536.99
PM7_COSMO_Volue_cubic_ang	628.04
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	3.021041251733266
OPENEYE_Name	1-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]-3-[5-(hydroxyamino)-5-oxo-pentyl]urea
SMILES	c1cc(ccc1NC(=O)NCCCCC(=O)NO)S(=O)(=O)N2CCN(CC2)c3cc(cc(c3)Cl)C(F)(F)F
Canonical_SMILES	ONC(=O)CCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1cc(Cl)cc(c1)C(F)(F)F
InChI	1/C23H27ClF3N5O5S/c24-17-13-16(23(25,26)27)14-19(15-17)31-9-11-32(12-10-31)38(36,37)20-6-4-18(5-7-20)29-22(34)28-8-2-1-3-21(33)30-35/h4-7,13-15,35H,1-3,8-12H2,(H,30,33)(H2,28,29,34)/f/h28-30H
InChI_3D	1S/C23H27ClF3N5O5S/c24-17-13-16(23(25,26)27)14-19(15-17)31-9-11-32(12-10-31)38(36,37)20-6-4-18(5-7-20)29-22(34)28-8-2-1-3-21(33)30-35/h4-7,13-15,35H,1-3,8-12H2,(H,30,33)(H2,28,29,34)
AuxInfo	1/1/N:20,21,19,1,2,3,4,22,15,16,17,18,6,5,7,8,12,10,9,11,13,14,23,38,34,35,36,28,26,27,24,25,29,30,33,31,32,37/E:(4,5)(6,7)(9,10)(11,12)(25,26,27)(36,37)/F:m/E:m/CRV:38.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s5d7;s1d2;s3d4;d6s7;;;;;s15;s16;s13;s19;s20;s21;s8;s9s15s16;s17s18;s10s14;s13;s14s22;d13;d14;;;s27;s23;s23;s23;s11s25d31d32;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s33;/rC:1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;1.7371,-2.9989,0;.8674,-1.4976,0;.8674,5.523,0;.8674,3.5126,0;-.0069,-3.0066,0;6.0636,10.523,0;1.7334,7.023,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.1975,10.023,0;4.3315,9.523,0;3.4655,9.023,0;2.5995,8.523,0;2.6046,-3.4964,0;.8674,-.4976,0;.8674,1.5126,0;.8674,6.523,0;6.0636,11.523,0;1.7334,8.023,0;6.9296,10.023,0;2.5995,6.523,0;1.8674,2.5126,0;-.1326,2.5126,0;6.9296,12.023,0;3.102,-2.6289,0;2.1071,-4.3639,0;3.472,-3.9939,0;.8674,2.5126,0;-.8722,-3.5079,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.4475,9.59,0;4.9475,10.456,0;4.5815,9.09,0;4.0815,9.956,0;3.7155,8.59,0;3.2155,9.456,0;2.8495,8.09,0;2.3495,8.956,0;.4344,6.773,0;5.6305,11.773,0;1.3004,8.273,0;6.9296,12.523,0;
Duplicates	CHEMBL5191467
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191467.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191467.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191467.sdf