CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188751 (2530746)

Formula C₂₉H₂₈ClFN₄O₆S

MW 615.08

InChIKey SMZDVOBKFYVNST-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.23

logP 4.0206

PSA 132.55

MR 161.565

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.78167

PM7_Total_Energy_ev -7365.99196

PM7_Electronic_Energy_ev -71430.83826

PM7_Dipole_Debye 3.04892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.506

PM7_COSMO_Area_square_ang 533.48

PM7_COSMO_Volue_cubic_ang 697.32

PM7_Electron_Affinity_ev 1.506

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 3.6857119225136468

OPENEYE_Name 4-[4-[2-[[(1~{S})-1-benzyl-2-(4-chloro-~{N}-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-oxo-piperazine-1-carbonyl]benzenesulfonyl fluoride

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)CN3C(=O)CN(CC3)C(=O)c4ccc(cc4)S(=O)(=O)F

Canonical_SMILES O=C(CN1CCN(CC1=O)C(=O)c1ccc(cc1)S(=O)(=O)F)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1

InChI 1/C29H28ClFN4O6S/c1-33(23-11-9-22(30)10-12-23)29(39)25(17-20-5-3-2-4-6-20)32-26(36)18-34-15-16-35(19-27(34)37)28(38)21-7-13-24(14-8-21)42(31,40)41/h2-14,25H,15-19H2,1H3,(H,32,36)/f/h32H

InChI_3D 1S/C29H28ClFN4O6S/c1-33(23-11-9-22(30)10-12-23)29(39)25(17-20-5-3-2-4-6-20)32-26(36)18-34-15-16-35(19-27(34)37)28(38)21-7-13-24(14-8-21)42(31,40)41/h2-14,25H,15-19H2,1H3,(H,32,36)/t25-/m0/s1

AuxInfo 1/1/N:26,1,2,3,6,7,4,5,12,13,8,9,10,11,24,25,27,28,23,15,14,18,16,17,29,21,19,20,22,42,40,32,33,30,31,36,34,35,37,38,39,41/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(40,41)/F:m/E:m/CRV:42.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s14;;;s19;;s24;;s15;s21;s22s27;s19s24s28;s20s23s25;s21s29;s16s22s26;d19;d20;d21;d22;;;;s17d38d39s40;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;/rC:-4.009,-3.9976,0;-3.5115,-4.8651,0;-3.5115,-3.1301,0;2.38,4.3876,0;3.2475,2.8851,0;-2.5063,-4.8651,0;-2.5063,-3.1301,0;-.3737,-6.3763,0;1.1289,-7.2438,0;3.2506,4.8902,0;4.1181,3.3877,0;-.8763,-7.2468,0;.6263,-8.1143,0;2.3829,3.3876,0;-1.9986,-3.9976,0;.6264,-6.3792,0;4.124,4.3928,0;-.3788,-8.1202,0;;.8674,2.5126,0;.8674,-2.4976,0;1.0014,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.5014,-4.8636,0;-.9986,-3.9976,0;.8674,-1.4976,0;.0014,-3.9976,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-2.9976,0;1.5014,-4.8636,0;-.8653,-.5012,0;.0014,3.0126,0;1.7334,-2.9976,0;1.5014,-3.1316,0;4.49,5.7588,0;5.49,4.0268,0;5.8561,5.3928,0;4.99,4.8928,0;-.8788,-8.9863,0;-4.509,-3.9976,0;-3.7622,-5.2977,0;-3.7622,-2.6975,0;1.9467,4.637,0;3.2468,2.3851,0;-2.2576,-5.2988,0;-2.2576,-2.6964,0;-.623,-5.9429,0;1.6289,-7.243,0;3.2491,5.3902,0;4.5503,3.1364,0;-1.3763,-7.2453,0;.8776,-8.5466,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;2.5014,-5.3636,0;2.5014,-4.3636,0;3.0014,-4.8636,0;-.9986,-4.4976,0;-.9986,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.0014,-4.4976,0;-.4316,-2.7476,0;

Duplicates CHEMBL5188751

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188751.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188751.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188751.sdf

Formula	C₂₉H₂₈ClFN₄O₆S
MW	615.08
InChIKey	SMZDVOBKFYVNST-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.23
logP	4.0206
PSA	132.55
MR	161.565
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.78167
PM7_Total_Energy_ev	-7365.99196
PM7_Electronic_Energy_ev	-71430.83826
PM7_Dipole_Debye	3.04892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.506
PM7_COSMO_Area_square_ang	533.48
PM7_COSMO_Volue_cubic_ang	697.32
PM7_Electron_Affinity_ev	1.506
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	3.6857119225136468
OPENEYE_Name	4-[4-[2-[[(1~{S})-1-benzyl-2-(4-chloro-~{N}-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-oxo-piperazine-1-carbonyl]benzenesulfonyl fluoride
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)CN3C(=O)CN(CC3)C(=O)c4ccc(cc4)S(=O)(=O)F
Canonical_SMILES	O=C(CN1CCN(CC1=O)C(=O)c1ccc(cc1)S(=O)(=O)F)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1
InChI	1/C29H28ClFN4O6S/c1-33(23-11-9-22(30)10-12-23)29(39)25(17-20-5-3-2-4-6-20)32-26(36)18-34-15-16-35(19-27(34)37)28(38)21-7-13-24(14-8-21)42(31,40)41/h2-14,25H,15-19H2,1H3,(H,32,36)/f/h32H
InChI_3D	1S/C29H28ClFN4O6S/c1-33(23-11-9-22(30)10-12-23)29(39)25(17-20-5-3-2-4-6-20)32-26(36)18-34-15-16-35(19-27(34)37)28(38)21-7-13-24(14-8-21)42(31,40)41/h2-14,25H,15-19H2,1H3,(H,32,36)/t25-/m0/s1
AuxInfo	1/1/N:26,1,2,3,6,7,4,5,12,13,8,9,10,11,24,25,27,28,23,15,14,18,16,17,29,21,19,20,22,42,40,32,33,30,31,36,34,35,37,38,39,41/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(40,41)/F:m/E:m/CRV:42.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s14;;;s19;;s24;;s15;s21;s22s27;s19s24s28;s20s23s25;s21s29;s16s22s26;d19;d20;d21;d22;;;;s17d38d39s40;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;/rC:-4.009,-3.9976,0;-3.5115,-4.8651,0;-3.5115,-3.1301,0;2.38,4.3876,0;3.2475,2.8851,0;-2.5063,-4.8651,0;-2.5063,-3.1301,0;-.3737,-6.3763,0;1.1289,-7.2438,0;3.2506,4.8902,0;4.1181,3.3877,0;-.8763,-7.2468,0;.6263,-8.1143,0;2.3829,3.3876,0;-1.9986,-3.9976,0;.6264,-6.3792,0;4.124,4.3928,0;-.3788,-8.1202,0;;.8674,2.5126,0;.8674,-2.4976,0;1.0014,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.5014,-4.8636,0;-.9986,-3.9976,0;.8674,-1.4976,0;.0014,-3.9976,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-2.9976,0;1.5014,-4.8636,0;-.8653,-.5012,0;.0014,3.0126,0;1.7334,-2.9976,0;1.5014,-3.1316,0;4.49,5.7588,0;5.49,4.0268,0;5.8561,5.3928,0;4.99,4.8928,0;-.8788,-8.9863,0;-4.509,-3.9976,0;-3.7622,-5.2977,0;-3.7622,-2.6975,0;1.9467,4.637,0;3.2468,2.3851,0;-2.2576,-5.2988,0;-2.2576,-2.6964,0;-.623,-5.9429,0;1.6289,-7.243,0;3.2491,5.3902,0;4.5503,3.1364,0;-1.3763,-7.2453,0;.8776,-8.5466,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;2.5014,-5.3636,0;2.5014,-4.3636,0;3.0014,-4.8636,0;-.9986,-4.4976,0;-.9986,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.0014,-4.4976,0;-.4316,-2.7476,0;
Duplicates	CHEMBL5188751
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188751.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188751.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188751.sdf