CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100057_p0 (59)

Formula C₂₉H₃₄F₂N₄O₆S

MW 604.67

InChIKey QAKKTLZWZARYJA-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.01

logP 5.2958

PSA 148.61

MR 156.595

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.04889

PM7_Total_Energy_ev -7644.97428

PM7_Electronic_Energy_ev -76897.05406

PM7_Dipole_Debye 9.7814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 527.05

PM7_COSMO_Volue_cubic_ang 716.28

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -4.5775

PM7_Electronigativity_ev 4.5775

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 2.70402713253323

OPENEYE_Name 1-[(2,5-difluorophenyl)methyl]-3-[4-[[4-[[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]urea

SMILES c1cc(ccc1NC(=O)NCc2cc(ccc2F)F)S(=O)(=O)N3CCC(CC3)CNCC(COc4ccc(cc4)O)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)NCc1cc(F)ccc1F

InChI 1/C29H34F2N4O6S/c30-22-1-10-28(31)21(15-22)17-33-29(38)34-23-2-8-27(9-3-23)42(39,40)35-13-11-20(12-14-35)16-32-18-25(37)19-41-26-6-4-24(36)5-7-26/h1-10,15,20,25,32,36-37H,11-14,16-19H2,(H2,33,34,38)/f/h33-34H

InChI_3D 1S/C29H34F2N4O6S/c30-22-1-10-28(31)21(15-22)17-33-29(38)34-23-2-8-27(9-3-23)42(39,40)35-13-11-20(12-14-35)16-32-18-25(37)19-41-26-6-4-24(36)5-7-26/h1-10,15,20,25,32,36-37H,11-14,16-19H2,(H2,33,34,38)/t25-/m0/s1

AuxInfo 1/1/N:7,1,2,3,4,5,6,9,10,8,20,21,22,23,11,26,25,27,28,24,12,16,13,14,29,15,18,17,19,40,41,33,32,31,30,37,38,34,35,36,39,42/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(39,40)/F:m/E:m/CRV:42.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;d7;d1;s2;;s11;s1d2;s3d4;s5d6;s7d11;s8d12;s9d10;;;;s20;s21;s20s21;s12;s24;;;s27s28;s22s23;s13s19;s19s25;s26s27;d19;;;s14;s29;s15s28;s16;s17;s18s30d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;s37;s38;/rC:.8675,5.5233,0;-.8675,5.5233,0;6.6538,-3.9011,0;7.984,-2.7871,0;6.0085,-3.1304,0;7.3386,-2.0165,0;4.3301,10.5311,0;4.3331,9.5259,0;.8675,4.5181,0;-.8675,4.5181,0;2.5951,10.526,0;2.5981,9.5208,0;0,6.0208,0;7.6383,-3.7255,0;6.3476,-2.1842,0;3.4611,11.0261,0;3.4671,9.0157,0;0,4.0104,0;.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.732,9.0208,0;1.1236,-1.3417,0;2.7506,-1.9356,0;4.7206,-1.5902,0;3.7356,-1.7629,0;0,2.0104,0;0,7.0208,0;.866,8.5208,0;1.7656,-2.1083,0;1.732,7.0208,0;1,3.0104,0;-1,3.0104,0;8.2804,-4.4922,0;3.5629,-.778,0;5.7055,-1.4176,0;3.4582,12.026,0;3.47,8.0157,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;6.4831,-4.371,0;8.4766,-2.7015,0;5.5162,-3.2182,0;7.5115,-1.5473,0;4.762,10.783,0;4.7675,9.2785,0;1.3012,4.2694,0;-1.3012,4.2694,0;2.1617,10.7753,0;-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;1.982,8.5878,0;1.482,9.4538,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.8369,-2.4281,0;2.6643,-1.4431,0;4.6342,-1.0978,0;4.8069,-2.0827,0;3.8219,-2.2554,0;-.433,7.2708,0;.433,8.7708,0;1.5942,-2.578,0;8.7729,-4.4058,0;3.0932,-.6065,0;

Duplicates CHEMBL100057_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p0.sdf

Formula	C₂₉H₃₄F₂N₄O₆S
MW	604.67
InChIKey	QAKKTLZWZARYJA-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.01
logP	5.2958
PSA	148.61
MR	156.595
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.04889
PM7_Total_Energy_ev	-7644.97428
PM7_Electronic_Energy_ev	-76897.05406
PM7_Dipole_Debye	9.7814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	527.05
PM7_COSMO_Volue_cubic_ang	716.28
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-4.5775
PM7_Electronigativity_ev	4.5775
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	2.70402713253323
OPENEYE_Name	1-[(2,5-difluorophenyl)methyl]-3-[4-[[4-[[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]urea
SMILES	c1cc(ccc1NC(=O)NCc2cc(ccc2F)F)S(=O)(=O)N3CCC(CC3)CNCC(COc4ccc(cc4)O)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)NCc1cc(F)ccc1F
InChI	1/C29H34F2N4O6S/c30-22-1-10-28(31)21(15-22)17-33-29(38)34-23-2-8-27(9-3-23)42(39,40)35-13-11-20(12-14-35)16-32-18-25(37)19-41-26-6-4-24(36)5-7-26/h1-10,15,20,25,32,36-37H,11-14,16-19H2,(H2,33,34,38)/f/h33-34H
InChI_3D	1S/C29H34F2N4O6S/c30-22-1-10-28(31)21(15-22)17-33-29(38)34-23-2-8-27(9-3-23)42(39,40)35-13-11-20(12-14-35)16-32-18-25(37)19-41-26-6-4-24(36)5-7-26/h1-10,15,20,25,32,36-37H,11-14,16-19H2,(H2,33,34,38)/t25-/m0/s1
AuxInfo	1/1/N:7,1,2,3,4,5,6,9,10,8,20,21,22,23,11,26,25,27,28,24,12,16,13,14,29,15,18,17,19,40,41,33,32,31,30,37,38,34,35,36,39,42/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(39,40)/F:m/E:m/CRV:42.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;d7;d1;s2;;s11;s1d2;s3d4;s5d6;s7d11;s8d12;s9d10;;;;s20;s21;s20s21;s12;s24;;;s27s28;s22s23;s13s19;s19s25;s26s27;d19;;;s14;s29;s15s28;s16;s17;s18s30d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;s37;s38;/rC:.8675,5.5233,0;-.8675,5.5233,0;6.6538,-3.9011,0;7.984,-2.7871,0;6.0085,-3.1304,0;7.3386,-2.0165,0;4.3301,10.5311,0;4.3331,9.5259,0;.8675,4.5181,0;-.8675,4.5181,0;2.5951,10.526,0;2.5981,9.5208,0;0,6.0208,0;7.6383,-3.7255,0;6.3476,-2.1842,0;3.4611,11.0261,0;3.4671,9.0157,0;0,4.0104,0;.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.732,9.0208,0;1.1236,-1.3417,0;2.7506,-1.9356,0;4.7206,-1.5902,0;3.7356,-1.7629,0;0,2.0104,0;0,7.0208,0;.866,8.5208,0;1.7656,-2.1083,0;1.732,7.0208,0;1,3.0104,0;-1,3.0104,0;8.2804,-4.4922,0;3.5629,-.778,0;5.7055,-1.4176,0;3.4582,12.026,0;3.47,8.0157,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;6.4831,-4.371,0;8.4766,-2.7015,0;5.5162,-3.2182,0;7.5115,-1.5473,0;4.762,10.783,0;4.7675,9.2785,0;1.3012,4.2694,0;-1.3012,4.2694,0;2.1617,10.7753,0;-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;1.982,8.5878,0;1.482,9.4538,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.8369,-2.4281,0;2.6643,-1.4431,0;4.6342,-1.0978,0;4.8069,-2.0827,0;3.8219,-2.2554,0;-.433,7.2708,0;.433,8.7708,0;1.5942,-2.578,0;8.7729,-4.4058,0;3.0932,-.6065,0;
Duplicates	CHEMBL100057_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p0.sdf