CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100589_p7 (614)

Formula C₃₂H₄₂F₂N₅O₇S₂

MW 710.83

InChIKey LSHLFPZRBGUDCA-TYOZMAMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.86

logP 5.4276

PSA 189.72

MR 184.305

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.70598

PM7_Total_Energy_ev -8774.29021

PM7_Electronic_Energy_ev -92565.77477

PM7_Dipole_Debye 26.31755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.651

PM7_LUMO_Energy_ev -3.612

PM7_COSMO_Area_square_ang 628.91

PM7_COSMO_Volue_cubic_ang 813.81

PM7_Electron_Affinity_ev 3.612

PM7_Ionization_Energy_ev 10.651

PM7_Energy_Gap_ev 7.039

PM7_Global_Hardness_ev 3.5195

PM7_Global_Softness_ev 0.2841312686461145

PM7_Chemical_Potential_ev -7.1315

PM7_Electronigativity_ev 7.1315

PM7_Back_Donation_Energy_ev -0.879875

PM7_Electrophilicity_ev 7.225215549083677

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

SMILES c1cc(c(cc1C(C[NH2+]CC2CCN(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)C[NH2+]C[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)/p+1/fC32H42F2N5O7S2/h35-36H/q+1

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)/p+1/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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:3.3461,-5.3467,0;.8675,5.5233,0;-.8675,5.5233,0;3.9915,-6.1174,0;-2.607,11.2656,0;-1.738,11.7708,0;.8675,4.5181,0;-.8675,4.5181,0;4.6763,-4.2328,0;-1.7351,9.7656,0;3.6918,-4.4083,0;-.866,10.2708,0;0,6.0208,0;5.3217,-5.0034,0;4.9825,-5.9496,0;-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;8.3331,-6.2257,0;0,9.7708,0;1.1236,-1.3417,0;2.4077,-2.875,0;3.0497,-3.6417,0;1.732,9.7708,0;0,2.0104,0;0,7.7708,0;7.0445,-4.6961,0;1.7656,-2.1083,0;.866,9.2708,0;1.732,7.7708,0;1,3.0104,0;-1,3.0104,0;8.4535,-4.8166,0;6.924,-6.1052,0;5.6246,-6.7163,0;2.2831,-4.2837,0;-3.4657,9.7631,0;.0015,11.7785,0;0,3.0104,0;7.6888,-5.4609,0;2.8535,-5.4324,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.8186,-6.5865,0;-3.0411,11.5137,0;-1.7409,12.2708,0;1.3012,4.2694,0;-1.3012,4.2694,0;4.847,-3.7628,0;-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;7.9507,-6.5478,0;8.7155,-5.9035,0;8.6552,-6.608,0;.25,10.2038,0;-.25,9.3378,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;3.4331,-3.3206,0;2.1651,10.0208,0;-.433,8.0208,0;7.2145,-4.2259,0;2.149,-1.7873,0;5.4531,-7.186,0;1.8134,-4.1122,0;1.3823,-2.4294,0;

Duplicates CHEMBL100589_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100589_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100589_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100589_p7.sdf

Formula	C₃₂H₄₂F₂N₅O₇S₂
MW	710.83
InChIKey	LSHLFPZRBGUDCA-TYOZMAMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.86
logP	5.4276
PSA	189.72
MR	184.305
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.70598
PM7_Total_Energy_ev	-8774.29021
PM7_Electronic_Energy_ev	-92565.77477
PM7_Dipole_Debye	26.31755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.651
PM7_LUMO_Energy_ev	-3.612
PM7_COSMO_Area_square_ang	628.91
PM7_COSMO_Volue_cubic_ang	813.81
PM7_Electron_Affinity_ev	3.612
PM7_Ionization_Energy_ev	10.651
PM7_Energy_Gap_ev	7.039
PM7_Global_Hardness_ev	3.5195
PM7_Global_Softness_ev	0.2841312686461145
PM7_Chemical_Potential_ev	-7.1315
PM7_Electronigativity_ev	7.1315
PM7_Back_Donation_Energy_ev	-0.879875
PM7_Electrophilicity_ev	7.225215549083677
OPENEYE_Name	[1-[4-[[(2,5-difluorophenyl)methyl-isopropyl-carbamoyl]amino]phenyl]sulfonyl-4-piperidyl]methyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1cc(c(cc1C(C[NH2+]CC2CCN(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)C[NH2+]C[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)/p+1/fC32H42F2N5O7S2/h35-36H/q+1
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)/p+1/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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:3.3461,-5.3467,0;.8675,5.5233,0;-.8675,5.5233,0;3.9915,-6.1174,0;-2.607,11.2656,0;-1.738,11.7708,0;.8675,4.5181,0;-.8675,4.5181,0;4.6763,-4.2328,0;-1.7351,9.7656,0;3.6918,-4.4083,0;-.866,10.2708,0;0,6.0208,0;5.3217,-5.0034,0;4.9825,-5.9496,0;-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;8.3331,-6.2257,0;0,9.7708,0;1.1236,-1.3417,0;2.4077,-2.875,0;3.0497,-3.6417,0;1.732,9.7708,0;0,2.0104,0;0,7.7708,0;7.0445,-4.6961,0;1.7656,-2.1083,0;.866,9.2708,0;1.732,7.7708,0;1,3.0104,0;-1,3.0104,0;8.4535,-4.8166,0;6.924,-6.1052,0;5.6246,-6.7163,0;2.2831,-4.2837,0;-3.4657,9.7631,0;.0015,11.7785,0;0,3.0104,0;7.6888,-5.4609,0;2.8535,-5.4324,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.8186,-6.5865,0;-3.0411,11.5137,0;-1.7409,12.2708,0;1.3012,4.2694,0;-1.3012,4.2694,0;4.847,-3.7628,0;-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;7.9507,-6.5478,0;8.7155,-5.9035,0;8.6552,-6.608,0;.25,10.2038,0;-.25,9.3378,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;3.4331,-3.3206,0;2.1651,10.0208,0;-.433,8.0208,0;7.2145,-4.2259,0;2.149,-1.7873,0;5.4531,-7.186,0;1.8134,-4.1122,0;1.3823,-2.4294,0;
Duplicates	CHEMBL100589_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100589_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100589_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100589_p7.sdf