CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187649 (2529570)

Formula C₃₂H₂₈F₂N₂O₄S

MW 574.64

InChIKey SANCTGKADFWAPI-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.86

logP 7.4762

PSA 100.72

MR 152.693

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.60809

PM7_Total_Energy_ev -6969.12183

PM7_Electronic_Energy_ev -66845.37394

PM7_Dipole_Debye 3.54529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 520.77

PM7_COSMO_Volue_cubic_ang 683.79

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 3.263324744388295

OPENEYE_Name ~{N}-[[2-[[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]carbamoyl]phenyl]methyl]-3,5-difluoro-benzamide

SMILES c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)c3ccccc3CNC(=O)c4cc(cc(c4)F)F

Canonical_SMILES Fc1cc(F)cc(c1)C(=O)NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1

InChI 1/C32H28F2N2O4S/c33-26-19-25(20-27(34)21-26)31(37)35-22-24-11-7-8-14-30(24)32(38)36-28(16-15-23-9-3-1-4-10-23)17-18-41(39,40)29-12-5-2-6-13-29/h1-14,17-21,28H,15-16,22H2,(H,35,37)(H,36,38)/f/h35-36H

InChI_3D 1S/C32H28F2N2O4S/c33-26-19-25(20-27(34)21-26)31(37)35-22-24-11-7-8-14-30(24)32(38)36-28(16-15-23-9-3-1-4-10-23)17-18-41(39,40)29-12-5-2-6-13-29/h1-14,17-21,28H,15-16,22H2,(H,35,37)(H,36,38)/b18-17+/t28-/m0/s1

AuxInfo 1/1/N:1,2,4,5,7,8,6,3,10,11,12,13,14,9,29,31,25,26,15,16,17,30,20,21,19,22,23,32,24,18,28,27,39,40,33,34,36,35,37,38,41/E:(3,4)(5,6)(9,10)(12,13)(19,20)(26,27)(33,34)(39,40)/F:m/E:m/CRV:41.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;;;;d9;d15s16;d10s11;d12s18;s15d17;d16s17;d13s14;;w25;s18;s19;s20;s21;s29;s25s31;s28s30;s27s32;d27;d28;;;s22;s23;s24s26d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s26;s29;s29;s30;s30;s31;s31;s32;s33;s34;/rC:;-.866,10.5208,0;4.0001,5.0044,0;-.8675,.4975,0;.8675,.4975,0;4.5051,5.8675,0;-1.7335,10.0233,0;.0015,10.0233,0;3,5.0044,0;-.8675,1.5027,0;.8675,1.5027,0;4.0051,6.7395,0;-1.7335,9.0181,0;.0015,9.0181,0;4.7564,8.476,0;4.7641,10.2111,0;6.2628,9.337,0;2.5,5.8764,0;4.2577,9.3428,0;0,2.0104,0;3,6.7484,0;5.7564,8.4687,0;5.7692,10.2126,0;-.866,8.5104,0;0,6.0104,0;-.866,6.5104,0;1.5,5.8764,0;2.5077,9.3479,0;0,3.0104,0;2.5026,7.6159,0;0,4.0104,0;0,5.0104,0;2.0051,8.4834,0;1,5.0104,0;1,6.7425,0;2.0102,10.2154,0;-1.866,7.5104,0;.134,7.5104,0;6.2513,7.5997,0;6.273,11.0764,0;-.866,7.5104,0;0,-.5,0;-.866,11.0208,0;4.2488,4.5706,0;-1.3001,.2469,0;1.3001,.2469,0;5.0051,5.8653,0;-2.1662,10.2739,0;.4341,10.2739,0;2.7494,4.5718,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2577,7.171,0;-2.1673,8.7694,0;.4352,8.7694,0;4.5045,8.0441,0;4.5147,10.6444,0;6.7628,9.3333,0;.433,6.2604,0;-1.299,6.2604,0;-.5,3.0104,0;.5,3.0104,0;2.9363,7.8646,0;2.0688,7.3672,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;1.5051,8.4849,0;1.25,4.5774,0;

Duplicates CHEMBL5187649

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187649.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187649.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187649.sdf

Formula	C₃₂H₂₈F₂N₂O₄S
MW	574.64
InChIKey	SANCTGKADFWAPI-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.86
logP	7.4762
PSA	100.72
MR	152.693
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.60809
PM7_Total_Energy_ev	-6969.12183
PM7_Electronic_Energy_ev	-66845.37394
PM7_Dipole_Debye	3.54529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	520.77
PM7_COSMO_Volue_cubic_ang	683.79
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	3.263324744388295
OPENEYE_Name	~{N}-[[2-[[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]carbamoyl]phenyl]methyl]-3,5-difluoro-benzamide
SMILES	c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)c3ccccc3CNC(=O)c4cc(cc(c4)F)F
Canonical_SMILES	Fc1cc(F)cc(c1)C(=O)NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChI	1/C32H28F2N2O4S/c33-26-19-25(20-27(34)21-26)31(37)35-22-24-11-7-8-14-30(24)32(38)36-28(16-15-23-9-3-1-4-10-23)17-18-41(39,40)29-12-5-2-6-13-29/h1-14,17-21,28H,15-16,22H2,(H,35,37)(H,36,38)/f/h35-36H
InChI_3D	1S/C32H28F2N2O4S/c33-26-19-25(20-27(34)21-26)31(37)35-22-24-11-7-8-14-30(24)32(38)36-28(16-15-23-9-3-1-4-10-23)17-18-41(39,40)29-12-5-2-6-13-29/h1-14,17-21,28H,15-16,22H2,(H,35,37)(H,36,38)/b18-17+/t28-/m0/s1
AuxInfo	1/1/N:1,2,4,5,7,8,6,3,10,11,12,13,14,9,29,31,25,26,15,16,17,30,20,21,19,22,23,32,24,18,28,27,39,40,33,34,36,35,37,38,41/E:(3,4)(5,6)(9,10)(12,13)(19,20)(26,27)(33,34)(39,40)/F:m/E:m/CRV:41.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;;;;d9;d15s16;d10s11;d12s18;s15d17;d16s17;d13s14;;w25;s18;s19;s20;s21;s29;s25s31;s28s30;s27s32;d27;d28;;;s22;s23;s24s26d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s26;s29;s29;s30;s30;s31;s31;s32;s33;s34;/rC:;-.866,10.5208,0;4.0001,5.0044,0;-.8675,.4975,0;.8675,.4975,0;4.5051,5.8675,0;-1.7335,10.0233,0;.0015,10.0233,0;3,5.0044,0;-.8675,1.5027,0;.8675,1.5027,0;4.0051,6.7395,0;-1.7335,9.0181,0;.0015,9.0181,0;4.7564,8.476,0;4.7641,10.2111,0;6.2628,9.337,0;2.5,5.8764,0;4.2577,9.3428,0;0,2.0104,0;3,6.7484,0;5.7564,8.4687,0;5.7692,10.2126,0;-.866,8.5104,0;0,6.0104,0;-.866,6.5104,0;1.5,5.8764,0;2.5077,9.3479,0;0,3.0104,0;2.5026,7.6159,0;0,4.0104,0;0,5.0104,0;2.0051,8.4834,0;1,5.0104,0;1,6.7425,0;2.0102,10.2154,0;-1.866,7.5104,0;.134,7.5104,0;6.2513,7.5997,0;6.273,11.0764,0;-.866,7.5104,0;0,-.5,0;-.866,11.0208,0;4.2488,4.5706,0;-1.3001,.2469,0;1.3001,.2469,0;5.0051,5.8653,0;-2.1662,10.2739,0;.4341,10.2739,0;2.7494,4.5718,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2577,7.171,0;-2.1673,8.7694,0;.4352,8.7694,0;4.5045,8.0441,0;4.5147,10.6444,0;6.7628,9.3333,0;.433,6.2604,0;-1.299,6.2604,0;-.5,3.0104,0;.5,3.0104,0;2.9363,7.8646,0;2.0688,7.3672,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;1.5051,8.4849,0;1.25,4.5774,0;
Duplicates	CHEMBL5187649
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187649.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187649.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187649.sdf