CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106511_p7 (6874)

Formula C₃₁H₄₀F₂N₅O₆S

MW 648.75

InChIKey HTTMLQPEHHEAOV-RHPAUVRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.41

logP 3.9294

PSA 165.22

MR 172.801

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.5599

PM7_Total_Energy_ev -8152.62135

PM7_Electronic_Energy_ev -76728.1166

PM7_Dipole_Debye 29.36145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.33

PM7_LUMO_Energy_ev -3.428

PM7_COSMO_Area_square_ang 621.55

PM7_COSMO_Volue_cubic_ang 753.41

PM7_Electron_Affinity_ev 3.428

PM7_Ionization_Energy_ev 10.33

PM7_Energy_Gap_ev 6.902

PM7_Global_Hardness_ev 3.451

PM7_Global_Softness_ev 0.28977108084613157

PM7_Chemical_Potential_ev -6.879

PM7_Electronigativity_ev 6.879

PM7_Back_Donation_Energy_ev -0.86275

PM7_Electrophilicity_ev 6.856076644450884

OPENEYE_Name 2-[4-[[1-[(2,5-difluorophenyl)methylcarbamoyl]-4-piperidyl]amino]phenyl]ethyl-[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]ammonium

SMILES c1cc(ccc1CC[NH2+]CC(COc2ccc(c(c2)NS(=O)(=O)C)O)O)NC3CCN(CC3)C(=O)NCc4cc(ccc4F)F

Canonical_SMILES O[C@H](COc1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]CCc1ccc(cc1)NC1CCN(CC1)C(=O)NCc1cc(F)ccc1F

InChI 1/C31H39F2N5O6S/c1-45(42,43)37-29-17-27(7-9-30(29)40)44-20-26(39)19-34-13-10-21-2-5-24(6-3-21)36-25-11-14-38(15-12-25)31(41)35-18-22-16-23(32)4-8-28(22)33/h2-9,16-17,25-26,34,36-37,39-40H,10-15,18-20H2,1H3,(H,35,41)/p+1/fC31H40F2N5O6S/h34-35H/q+1

InChI_3D 1S/C31H39F2N5O6S/c1-45(42,43)37-29-17-27(7-9-30(29)40)44-20-26(39)19-34-13-10-21-2-5-24(6-3-21)36-25-11-14-38(15-12-25)31(41)35-18-22-16-23(32)4-8-28(22)33/h2-9,16-17,25-26,34,36-37,39-40H,10-15,18-20H2,1H3,(H,35,41)/p+1/t26-/m0/s1

AuxInfo 1/1/N:25,1,2,7,3,4,5,8,6,26,20,21,28,22,23,9,10,27,29,30,11,12,17,13,24,31,15,18,14,16,19,43,44,36,35,33,34,32,41,40,37,38,39,42,45/E:(2,3)(5,6)(11,12)(14,15)(42,43)/F:m/E:m/CRV:45.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;;;s1d2;s9;s3d4;s10;s5d10;s6d14;s7d9;s8d12;;;;s20;s21;s20s21;;s11;s12;s26;;;s29s30;s19s22s23;s13s24;s14;s19s27;s28s29;d19;;;s16;s31;s15s30;s17;s18;s25s34d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;s36;s40;s41;s36;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-3.6345,-11.8581,0;-4.6246,-12.0317,0;-.875,7.5155,0;-.003,7.0155,0;-1.738,6.0104,0;-3.9341,-10.1492,0;.0912,-4.1695,0;-.866,5.5104,0;.7807,-2.281,0;-4.9242,-10.3228,0;-3.2943,-10.9177,0;-5.2744,-11.2649,0;-1.7381,7.0105,0;.0059,6.0104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-8.0148,-9.3174,0;-.2517,-5.1089,0;-.866,4.5104,0;-.5946,-6.0482,0;-1.2805,-7.927,0;-1.9663,-9.8057,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-6.0438,-8.9778,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;-7.1991,-8.1621,0;-6.8595,-10.1331,0;-6.2594,-11.4376,0;-.6841,-9.2093,0;-2.3093,-10.745,0;-2.6056,7.5079,0;.8734,5.513,0;-7.0293,-9.1476,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-3.3129,-12.241,0;-4.7946,-12.5019,0;-.8772,8.0155,0;.4286,7.2681,0;-2.1707,5.7598,0;-3.7619,-9.6798,0;-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;-7.9299,-9.8101,0;-8.0997,-8.8246,0;-8.5075,-9.4023,0;.218,-5.2803,0;-.7214,-4.9374,0;-.366,4.5104,0;-1.366,4.5104,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.7502,-7.7555,0;-.8108,-8.0984,0;-1.4967,-9.9771,0;-2.436,-9.6342,0;-2.0931,-8.6949,0;1.6161,-1.2553,0;-5.871,-8.5086,0;-1.299,3.2604,0;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;

Duplicates CHEMBL106511_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106511_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106511_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106511_p7.sdf

Formula	C₃₁H₄₀F₂N₅O₆S
MW	648.75
InChIKey	HTTMLQPEHHEAOV-RHPAUVRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.41
logP	3.9294
PSA	165.22
MR	172.801
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.5599
PM7_Total_Energy_ev	-8152.62135
PM7_Electronic_Energy_ev	-76728.1166
PM7_Dipole_Debye	29.36145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.33
PM7_LUMO_Energy_ev	-3.428
PM7_COSMO_Area_square_ang	621.55
PM7_COSMO_Volue_cubic_ang	753.41
PM7_Electron_Affinity_ev	3.428
PM7_Ionization_Energy_ev	10.33
PM7_Energy_Gap_ev	6.902
PM7_Global_Hardness_ev	3.451
PM7_Global_Softness_ev	0.28977108084613157
PM7_Chemical_Potential_ev	-6.879
PM7_Electronigativity_ev	6.879
PM7_Back_Donation_Energy_ev	-0.86275
PM7_Electrophilicity_ev	6.856076644450884
OPENEYE_Name	2-[4-[[1-[(2,5-difluorophenyl)methylcarbamoyl]-4-piperidyl]amino]phenyl]ethyl-[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]CC(COc2ccc(c(c2)NS(=O)(=O)C)O)O)NC3CCN(CC3)C(=O)NCc4cc(ccc4F)F
Canonical_SMILES	O[C@H](COc1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]CCc1ccc(cc1)NC1CCN(CC1)C(=O)NCc1cc(F)ccc1F
InChI	1/C31H39F2N5O6S/c1-45(42,43)37-29-17-27(7-9-30(29)40)44-20-26(39)19-34-13-10-21-2-5-24(6-3-21)36-25-11-14-38(15-12-25)31(41)35-18-22-16-23(32)4-8-28(22)33/h2-9,16-17,25-26,34,36-37,39-40H,10-15,18-20H2,1H3,(H,35,41)/p+1/fC31H40F2N5O6S/h34-35H/q+1
InChI_3D	1S/C31H39F2N5O6S/c1-45(42,43)37-29-17-27(7-9-30(29)40)44-20-26(39)19-34-13-10-21-2-5-24(6-3-21)36-25-11-14-38(15-12-25)31(41)35-18-22-16-23(32)4-8-28(22)33/h2-9,16-17,25-26,34,36-37,39-40H,10-15,18-20H2,1H3,(H,35,41)/p+1/t26-/m0/s1
AuxInfo	1/1/N:25,1,2,7,3,4,5,8,6,26,20,21,28,22,23,9,10,27,29,30,11,12,17,13,24,31,15,18,14,16,19,43,44,36,35,33,34,32,41,40,37,38,39,42,45/E:(2,3)(5,6)(11,12)(14,15)(42,43)/F:m/E:m/CRV:45.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;;;s1d2;s9;s3d4;s10;s5d10;s6d14;s7d9;s8d12;;;;s20;s21;s20s21;;s11;s12;s26;;;s29s30;s19s22s23;s13s24;s14;s19s27;s28s29;d19;;;s16;s31;s15s30;s17;s18;s25s34d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;s36;s40;s41;s36;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-3.6345,-11.8581,0;-4.6246,-12.0317,0;-.875,7.5155,0;-.003,7.0155,0;-1.738,6.0104,0;-3.9341,-10.1492,0;.0912,-4.1695,0;-.866,5.5104,0;.7807,-2.281,0;-4.9242,-10.3228,0;-3.2943,-10.9177,0;-5.2744,-11.2649,0;-1.7381,7.0105,0;.0059,6.0104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-8.0148,-9.3174,0;-.2517,-5.1089,0;-.866,4.5104,0;-.5946,-6.0482,0;-1.2805,-7.927,0;-1.9663,-9.8057,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-6.0438,-8.9778,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;-7.1991,-8.1621,0;-6.8595,-10.1331,0;-6.2594,-11.4376,0;-.6841,-9.2093,0;-2.3093,-10.745,0;-2.6056,7.5079,0;.8734,5.513,0;-7.0293,-9.1476,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-3.3129,-12.241,0;-4.7946,-12.5019,0;-.8772,8.0155,0;.4286,7.2681,0;-2.1707,5.7598,0;-3.7619,-9.6798,0;-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;-7.9299,-9.8101,0;-8.0997,-8.8246,0;-8.5075,-9.4023,0;.218,-5.2803,0;-.7214,-4.9374,0;-.366,4.5104,0;-1.366,4.5104,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.7502,-7.7555,0;-.8108,-8.0984,0;-1.4967,-9.9771,0;-2.436,-9.6342,0;-2.0931,-8.6949,0;1.6161,-1.2553,0;-5.871,-8.5086,0;-1.299,3.2604,0;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;
Duplicates	CHEMBL106511_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106511_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106511_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106511_p7.sdf