CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100057_p7 (60)

Formula C₂₉H₃₅F₂N₄O₆S

MW 605.68

InChIKey QAKKTLZWZARYJA-KVNROTRONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.01

logP 3.8787

PSA 153.19

MR 157.853

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.83246

PM7_Total_Energy_ev -7652.05541

PM7_Electronic_Energy_ev -79301.91577

PM7_Dipole_Debye 14.87456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.386

PM7_LUMO_Energy_ev -3.625

PM7_COSMO_Area_square_ang 506.8

PM7_COSMO_Volue_cubic_ang 719.49

PM7_Electron_Affinity_ev 3.625

PM7_Ionization_Energy_ev 11.386

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -7.5055

PM7_Electronigativity_ev 7.5055

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 7.2584113194176005

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

SMILES c1cc(ccc1NC(=O)NCc2cc(ccc2F)F)S(=O)(=O)N3CCC(CC3)C[NH2+]CC(COc4ccc(cc4)O)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)C[NH2+]CC1CCN(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)/p+1/fC29H35F2N4O6S/h32-34H/q+1

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)/p+1/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:.8675,5.5233,0;-.8675,5.5233,0;2.6572,-7.238,0;4.287,-7.833,0;3.0019,-6.2938,0;4.6317,-6.8888,0;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;3.3015,-8.0028,0;3.9909,-6.1144,0;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;2.4077,-2.875,0;3.6918,-4.4083,0;3.0497,-3.6417,0;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;2.9585,-8.9422,0;3.8164,-2.9996,0;4.3338,-5.175,0;3.4582,12.026,0;3.47,8.0157,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.1648,-7.3251,0;4.6074,-8.2168,0;2.6797,-5.9114,0;5.1244,-6.8039,0;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;2.0243,-3.196,0;2.791,-2.554,0;4.0751,-4.0873,0;3.3084,-4.7294,0;2.6664,-3.9627,0;-.433,7.2708,0;.433,8.7708,0;2.149,-1.7873,0;3.2795,-9.3255,0;3.73,-2.5071,0;1.3823,-2.4294,0;

Duplicates CHEMBL100057_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p7.sdf

Formula	C₂₉H₃₅F₂N₄O₆S
MW	605.68
InChIKey	QAKKTLZWZARYJA-KVNROTRONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.01
logP	3.8787
PSA	153.19
MR	157.853
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.83246
PM7_Total_Energy_ev	-7652.05541
PM7_Electronic_Energy_ev	-79301.91577
PM7_Dipole_Debye	14.87456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.386
PM7_LUMO_Energy_ev	-3.625
PM7_COSMO_Area_square_ang	506.8
PM7_COSMO_Volue_cubic_ang	719.49
PM7_Electron_Affinity_ev	3.625
PM7_Ionization_Energy_ev	11.386
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-7.5055
PM7_Electronigativity_ev	7.5055
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	7.2584113194176005
OPENEYE_Name	[1-[4-[(2,5-difluorophenyl)methylcarbamoylamino]phenyl]sulfonyl-4-piperidyl]methyl-[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium
SMILES	c1cc(ccc1NC(=O)NCc2cc(ccc2F)F)S(=O)(=O)N3CCC(CC3)C[NH2+]CC(COc4ccc(cc4)O)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)C[NH2+]CC1CCN(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)/p+1/fC29H35F2N4O6S/h32-34H/q+1
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)/p+1/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:.8675,5.5233,0;-.8675,5.5233,0;2.6572,-7.238,0;4.287,-7.833,0;3.0019,-6.2938,0;4.6317,-6.8888,0;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;3.3015,-8.0028,0;3.9909,-6.1144,0;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;2.4077,-2.875,0;3.6918,-4.4083,0;3.0497,-3.6417,0;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;2.9585,-8.9422,0;3.8164,-2.9996,0;4.3338,-5.175,0;3.4582,12.026,0;3.47,8.0157,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.1648,-7.3251,0;4.6074,-8.2168,0;2.6797,-5.9114,0;5.1244,-6.8039,0;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;2.0243,-3.196,0;2.791,-2.554,0;4.0751,-4.0873,0;3.3084,-4.7294,0;2.6664,-3.9627,0;-.433,7.2708,0;.433,8.7708,0;2.149,-1.7873,0;3.2795,-9.3255,0;3.73,-2.5071,0;1.3823,-2.4294,0;
Duplicates	CHEMBL100057_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100057_p7.sdf