CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100589_p0 (613)

Formula C₃₂H₄₁F₂N₅O₇S₂

MW 709.83

InChIKey LSHLFPZRBGUDCA-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.86

logP 6.8447

PSA 185.14

MR 183.047

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.28919

PM7_Total_Energy_ev -8766.62341

PM7_Electronic_Energy_ev -90815.04986

PM7_Dipole_Debye 6.60414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 628.78

PM7_COSMO_Volue_cubic_ang 811.87

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 3.1565617110361206

OPENEYE_Name 1-[(2,5-difluorophenyl)methyl]-3-[4-[[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]-1-isopropyl-urea

SMILES c1cc(c(cc1C(CNCC2CCN(CC2)S(=O)(=O)c3ccc(cc3)NC(=O)N(Cc4cc(ccc4F)F)C(C)C)O)NS(=O)(=O)C)O

Canonical_SMILES Fc1ccc(c(c1)CN(C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)CNC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C(C)C)F

InChI 1/C32H41F2N5O7S2/c1-21(2)39(20-24-16-25(33)5-10-28(24)34)32(42)36-26-6-8-27(9-7-26)48(45,46)38-14-12-22(13-15-38)18-35-19-31(41)23-4-11-30(40)29(17-23)37-47(3,43)44/h4-11,16-17,21-22,31,35,37,40-41H,12-15,18-20H2,1-3H3,(H,36,42)/f/h36H

InChI_3D 1S/C32H41F2N5O7S2/c1-21(2)39(20-24-16-25(33)5-10-28(24)34)32(42)36-26-6-8-27(9-7-26)48(45,46)38-14-12-22(13-15-38)18-35-19-31(41)23-4-11-30(40)29(17-23)37-47(3,43)44/h4-11,16-17,21-22,31,35,37,40-41H,12-15,18-20H2,1-3H3,(H,36,42)/t31-/m0/s1

AuxInfo 1/1/N:25,26,27,1,5,2,3,7,8,6,4,20,21,22,23,10,9,29,30,28,32,24,11,12,16,13,18,17,14,15,31,19,45,46,36,34,35,33,37,43,44,38,41,42,39,40,48,47/E:(1,2)(6,7)(8,9)(12,13)(14,15)(43,44)(45,46)/F:m/E:m/CRV:47.6,48.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d5;d2;s3;;;s1d9;s10;s2d3;s9;s4d14;s5d10;s6d12;s7d8;;;;s20;s21;s20s21;;;;s12;s24;;s11s30;s25s26;s22s23;s13s19;s14;s29s30;s19s28s32;d19;;;;;s15;s31;s16;s17;s18s33d39d40;s27s35d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;s43;s44;/rC:5.0608,-.6499,0;.8675,5.5233,0;-.8675,5.5233,0;6.0509,-.4763,0;-2.607,11.2656,0;-1.738,11.7708,0;.8675,4.5181,0;-.8675,4.5181,0;5.3604,-2.3588,0;-1.7351,9.7656,0;4.7206,-1.5902,0;-.866,10.2708,0;0,6.0208,0;6.3505,-2.1852,0;6.7007,-1.2431,0;-2.6011,10.2656,0;-.8631,11.2759,0;0,4.0104,0;.866,8.2708,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.232,8.9048,0;1.232,10.6368,0;9.4411,-3.1906,0;0,9.7708,0;1.1236,-1.3417,0;2.7506,-1.9356,0;3.7356,-1.7629,0;1.732,9.7708,0;0,2.0104,0;0,7.7708,0;7.4701,-3.5302,0;1.7656,-2.1083,0;.866,9.2708,0;1.732,7.7708,0;1,3.0104,0;-1,3.0104,0;8.6254,-4.3459,0;8.2858,-2.3749,0;7.6857,-1.0704,0;3.9083,-2.7479,0;-3.4657,9.7631,0;.0015,11.7785,0;0,3.0104,0;8.4556,-3.3604,0;4.7392,-.267,0;1.3001,5.7739,0;-1.3002,5.7739,0;6.2209,-.0061,0;-3.0411,11.5137,0;-1.7409,12.2708,0;1.3012,4.2694,0;-1.3012,4.2694,0;5.1882,-2.8282,0;-1.7343,9.2656,0;-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;1.799,8.6548,0;2.6651,9.1548,0;2.482,8.4718,0;.799,10.3868,0;1.6651,10.8868,0;.982,11.0698,0;9.3562,-2.6979,0;9.526,-3.6833,0;9.9338,-3.1057,0;.25,10.2038,0;-.25,9.3378,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.8369,-2.4281,0;2.6643,-1.4431,0;3.6492,-1.2705,0;2.1651,10.0208,0;-.433,8.0208,0;7.2973,-3.9994,0;1.5942,-2.578,0;7.8572,-.6007,0;3.5249,-3.0689,0;

Duplicates CHEMBL100589_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100589_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100589_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100589_p0.sdf

Formula	C₃₂H₄₁F₂N₅O₇S₂
MW	709.83
InChIKey	LSHLFPZRBGUDCA-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.86
logP	6.8447
PSA	185.14
MR	183.047
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.28919
PM7_Total_Energy_ev	-8766.62341
PM7_Electronic_Energy_ev	-90815.04986
PM7_Dipole_Debye	6.60414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	628.78
PM7_COSMO_Volue_cubic_ang	811.87
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	3.1565617110361206
OPENEYE_Name	1-[(2,5-difluorophenyl)methyl]-3-[4-[[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]-1-isopropyl-urea
SMILES	c1cc(c(cc1C(CNCC2CCN(CC2)S(=O)(=O)c3ccc(cc3)NC(=O)N(Cc4cc(ccc4F)F)C(C)C)O)NS(=O)(=O)C)O
Canonical_SMILES	Fc1ccc(c(c1)CN(C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)CNC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C(C)C)F
InChI	1/C32H41F2N5O7S2/c1-21(2)39(20-24-16-25(33)5-10-28(24)34)32(42)36-26-6-8-27(9-7-26)48(45,46)38-14-12-22(13-15-38)18-35-19-31(41)23-4-11-30(40)29(17-23)37-47(3,43)44/h4-11,16-17,21-22,31,35,37,40-41H,12-15,18-20H2,1-3H3,(H,36,42)/f/h36H
InChI_3D	1S/C32H41F2N5O7S2/c1-21(2)39(20-24-16-25(33)5-10-28(24)34)32(42)36-26-6-8-27(9-7-26)48(45,46)38-14-12-22(13-15-38)18-35-19-31(41)23-4-11-30(40)29(17-23)37-47(3,43)44/h4-11,16-17,21-22,31,35,37,40-41H,12-15,18-20H2,1-3H3,(H,36,42)/t31-/m0/s1
AuxInfo	1/1/N:25,26,27,1,5,2,3,7,8,6,4,20,21,22,23,10,9,29,30,28,32,24,11,12,16,13,18,17,14,15,31,19,45,46,36,34,35,33,37,43,44,38,41,42,39,40,48,47/E:(1,2)(6,7)(8,9)(12,13)(14,15)(43,44)(45,46)/F:m/E:m/CRV:47.6,48.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d5;d2;s3;;;s1d9;s10;s2d3;s9;s4d14;s5d10;s6d12;s7d8;;;;s20;s21;s20s21;;;;s12;s24;;s11s30;s25s26;s22s23;s13s19;s14;s29s30;s19s28s32;d19;;;;;s15;s31;s16;s17;s18s33d39d40;s27s35d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;s43;s44;/rC:5.0608,-.6499,0;.8675,5.5233,0;-.8675,5.5233,0;6.0509,-.4763,0;-2.607,11.2656,0;-1.738,11.7708,0;.8675,4.5181,0;-.8675,4.5181,0;5.3604,-2.3588,0;-1.7351,9.7656,0;4.7206,-1.5902,0;-.866,10.2708,0;0,6.0208,0;6.3505,-2.1852,0;6.7007,-1.2431,0;-2.6011,10.2656,0;-.8631,11.2759,0;0,4.0104,0;.866,8.2708,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.232,8.9048,0;1.232,10.6368,0;9.4411,-3.1906,0;0,9.7708,0;1.1236,-1.3417,0;2.7506,-1.9356,0;3.7356,-1.7629,0;1.732,9.7708,0;0,2.0104,0;0,7.7708,0;7.4701,-3.5302,0;1.7656,-2.1083,0;.866,9.2708,0;1.732,7.7708,0;1,3.0104,0;-1,3.0104,0;8.6254,-4.3459,0;8.2858,-2.3749,0;7.6857,-1.0704,0;3.9083,-2.7479,0;-3.4657,9.7631,0;.0015,11.7785,0;0,3.0104,0;8.4556,-3.3604,0;4.7392,-.267,0;1.3001,5.7739,0;-1.3002,5.7739,0;6.2209,-.0061,0;-3.0411,11.5137,0;-1.7409,12.2708,0;1.3012,4.2694,0;-1.3012,4.2694,0;5.1882,-2.8282,0;-1.7343,9.2656,0;-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;1.799,8.6548,0;2.6651,9.1548,0;2.482,8.4718,0;.799,10.3868,0;1.6651,10.8868,0;.982,11.0698,0;9.3562,-2.6979,0;9.526,-3.6833,0;9.9338,-3.1057,0;.25,10.2038,0;-.25,9.3378,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.8369,-2.4281,0;2.6643,-1.4431,0;3.6492,-1.2705,0;2.1651,10.0208,0;-.433,8.0208,0;7.2973,-3.9994,0;1.5942,-2.578,0;7.8572,-.6007,0;3.5249,-3.0689,0;
Duplicates	CHEMBL100589_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100589_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100589_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100589_p0.sdf