CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108214_p7 (8780)

Formula C₃₀H₃₈F₂N₅O₅S

MW 618.72

InChIKey YSQLDUFOARIQAL-IGEOCRQLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.5

logP 4.2231

PSA 155.99

MR 166.468

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.42229

PM7_Total_Energy_ev -7707.43209

PM7_Electronic_Energy_ev -68367.17483

PM7_Dipole_Debye 31.00049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.46

PM7_LUMO_Energy_ev -3.536

PM7_COSMO_Area_square_ang 618.63

PM7_COSMO_Volue_cubic_ang 718.57

PM7_Electron_Affinity_ev 3.536

PM7_Ionization_Energy_ev 10.46

PM7_Energy_Gap_ev 6.924

PM7_Global_Hardness_ev 3.462

PM7_Global_Softness_ev 0.28885037550548814

PM7_Chemical_Potential_ev -6.998

PM7_Electronigativity_ev 6.998

PM7_Back_Donation_Energy_ev -0.8655

PM7_Electrophilicity_ev 7.072790872328134

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

SMILES c1cc(ccc1CC[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O)NC3CCN(CC3)C(=O)NCc4cc(ccc4F)F

Canonical_SMILES Fc1ccc(c(c1)CNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F

InChI 1/C30H37F2N5O5S/c1-43(41,42)36-27-17-21(4-9-28(27)38)29(39)19-33-13-10-20-2-6-24(7-3-20)35-25-11-14-37(15-12-25)30(40)34-18-22-16-23(31)5-8-26(22)32/h2-9,16-17,25,29,33,35-36,38-39H,10-15,18-19H2,1H3,(H,34,40)/p+1/fC30H38F2N5O5S/h33-34H/q+1

InChI_3D 1S/C30H37F2N5O5S/c1-43(41,42)36-27-17-21(4-9-28(27)38)29(39)19-33-13-10-20-2-6-24(7-3-20)35-25-11-14-37(15-12-25)30(40)34-18-22-16-23(31)5-8-26(22)32/h2-9,16-17,25,29,33,35-36,38-39H,10-15,18-19H2,1H3,(H,34,40)/p+1/t29-/m0/s1

AuxInfo 1/1/N:25,1,2,3,7,4,5,8,6,26,20,21,28,22,23,10,9,27,29,11,12,13,17,14,24,18,15,16,30,19,41,42,35,34,32,33,31,39,40,36,37,38,43/E:(2,3)(6,7)(11,12)(14,15)(41,42)/F:m/E:m/CRV:43.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;d7;;;s1d2;s3d9;s10;s4d5;s9;s6d15;s7d10;s8d13;;;;s20;s21;s20s21;;s11;s13;s26;;s12s29;s19s22s23;s14s24;s15;s19s27;s28s29;d19;;;s16;s30;s17;s18;s25s33d37d38;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;s32;s33;s34;s35;s39;s40;s35;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-1.3221,-10.5705,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-1.6668,-11.5148,0;-.875,7.5155,0;-.003,7.0155,0;-2.9519,-9.9755,0;-1.738,6.0104,0;.0912,-4.1695,0;-1.9663,-9.8057,0;-.866,5.5104,0;.7807,-2.281,0;-3.2966,-10.9198,0;-2.6558,-11.6942,0;-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;;-6.3007,-9.6798,0;-.2517,-5.1089,0;-.866,4.5104,0;-.5946,-6.0482,0;-1.2805,-7.927,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-5.0212,-11.2169,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;-6.4295,-11.0881,0;-4.8924,-9.8086,0;-2.9987,-12.6335,0;-2.5628,-8.5234,0;-2.6056,7.5079,0;.8734,5.513,0;-5.6609,-10.4483,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.8297,-10.4834,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1.3446,-11.8971,0;-.8772,8.0155,0;.4286,7.2681,0;-3.2723,-9.5917,0;-2.1707,5.7598,0;-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;-5.9164,-9.3599,0;-6.685,-9.9997,0;-6.6206,-9.2955,0;.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;-1.1537,-9.0378,0;1.6161,-1.2553,0;-5.194,-11.6861,0;-1.299,3.2604,0;-.4679,-7.1591,0;-2.6777,-13.0169,0;-2.6491,-8.0309,0;-1.4072,-6.8161,0;

Duplicates CHEMBL108214_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108214_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108214_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108214_p7.sdf

Formula	C₃₀H₃₈F₂N₅O₅S
MW	618.72
InChIKey	YSQLDUFOARIQAL-IGEOCRQLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.5
logP	4.2231
PSA	155.99
MR	166.468
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.42229
PM7_Total_Energy_ev	-7707.43209
PM7_Electronic_Energy_ev	-68367.17483
PM7_Dipole_Debye	31.00049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.46
PM7_LUMO_Energy_ev	-3.536
PM7_COSMO_Area_square_ang	618.63
PM7_COSMO_Volue_cubic_ang	718.57
PM7_Electron_Affinity_ev	3.536
PM7_Ionization_Energy_ev	10.46
PM7_Energy_Gap_ev	6.924
PM7_Global_Hardness_ev	3.462
PM7_Global_Softness_ev	0.28885037550548814
PM7_Chemical_Potential_ev	-6.998
PM7_Electronigativity_ev	6.998
PM7_Back_Donation_Energy_ev	-0.8655
PM7_Electrophilicity_ev	7.072790872328134
OPENEYE_Name	2-[4-[[1-[(2,5-difluorophenyl)methylcarbamoyl]-4-piperidyl]amino]phenyl]ethyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O)NC3CCN(CC3)C(=O)NCc4cc(ccc4F)F
Canonical_SMILES	Fc1ccc(c(c1)CNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F
InChI	1/C30H37F2N5O5S/c1-43(41,42)36-27-17-21(4-9-28(27)38)29(39)19-33-13-10-20-2-6-24(7-3-20)35-25-11-14-37(15-12-25)30(40)34-18-22-16-23(31)5-8-26(22)32/h2-9,16-17,25,29,33,35-36,38-39H,10-15,18-19H2,1H3,(H,34,40)/p+1/fC30H38F2N5O5S/h33-34H/q+1
InChI_3D	1S/C30H37F2N5O5S/c1-43(41,42)36-27-17-21(4-9-28(27)38)29(39)19-33-13-10-20-2-6-24(7-3-20)35-25-11-14-37(15-12-25)30(40)34-18-22-16-23(31)5-8-26(22)32/h2-9,16-17,25,29,33,35-36,38-39H,10-15,18-19H2,1H3,(H,34,40)/p+1/t29-/m0/s1
AuxInfo	1/1/N:25,1,2,3,7,4,5,8,6,26,20,21,28,22,23,10,9,27,29,11,12,13,17,14,24,18,15,16,30,19,41,42,35,34,32,33,31,39,40,36,37,38,43/E:(2,3)(6,7)(11,12)(14,15)(41,42)/F:m/E:m/CRV:43.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;d7;;;s1d2;s3d9;s10;s4d5;s9;s6d15;s7d10;s8d13;;;;s20;s21;s20s21;;s11;s13;s26;;s12s29;s19s22s23;s14s24;s15;s19s27;s28s29;d19;;;s16;s30;s17;s18;s25s33d37d38;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;s32;s33;s34;s35;s39;s40;s35;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-1.3221,-10.5705,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-1.6668,-11.5148,0;-.875,7.5155,0;-.003,7.0155,0;-2.9519,-9.9755,0;-1.738,6.0104,0;.0912,-4.1695,0;-1.9663,-9.8057,0;-.866,5.5104,0;.7807,-2.281,0;-3.2966,-10.9198,0;-2.6558,-11.6942,0;-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;;-6.3007,-9.6798,0;-.2517,-5.1089,0;-.866,4.5104,0;-.5946,-6.0482,0;-1.2805,-7.927,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-5.0212,-11.2169,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;-6.4295,-11.0881,0;-4.8924,-9.8086,0;-2.9987,-12.6335,0;-2.5628,-8.5234,0;-2.6056,7.5079,0;.8734,5.513,0;-5.6609,-10.4483,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.8297,-10.4834,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1.3446,-11.8971,0;-.8772,8.0155,0;.4286,7.2681,0;-3.2723,-9.5917,0;-2.1707,5.7598,0;-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;-5.9164,-9.3599,0;-6.685,-9.9997,0;-6.6206,-9.2955,0;.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;-1.1537,-9.0378,0;1.6161,-1.2553,0;-5.194,-11.6861,0;-1.299,3.2604,0;-.4679,-7.1591,0;-2.6777,-13.0169,0;-2.6491,-8.0309,0;-1.4072,-6.8161,0;
Duplicates	CHEMBL108214_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108214_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108214_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108214_p7.sdf