CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191727_s0_p0 (2534062)

Formula C₃₂H₄₀F₃N₇O₄S

MW 675.77

InChIKey QTLHAPKAGNZIPN-WRDFNKIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.14

logP 6.7017

PSA 212.69

MR 173.278

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.25951

PM7_Total_Energy_ev -8529.32254

PM7_Electronic_Energy_ev -91604.29875

PM7_Dipole_Debye 5.3633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 573.24

PM7_COSMO_Volue_cubic_ang 809.59

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 3.1154472238986117

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylcarbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]thiophene-2-carboxamide

SMILES c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)CCCCN)CCCNC(=N)N

Canonical_SMILES NCCCC[C@@H](C(=O)NCc1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)N

InChI 1/C32H40F3N7O4S/c33-32(34,35)23-12-8-22(9-13-23)20-46-24-14-10-21(11-15-24)19-40-28(43)25(5-1-2-16-36)41-29(44)26(6-3-17-39-31(37)38)42-30(45)27-7-4-18-47-27/h4,7-15,18,25-26H,1-3,5-6,16-17,19-20,36H2,(H,40,43)(H,41,44)(H,42,45)(H4,37,38,39)/f/h37,39-42H,38H2

InChI_3D 1S/C32H40F3N7O4S/c33-32(34,35)23-12-8-22(9-13-23)20-46-24-14-10-21(11-15-24)19-40-28(43)25(5-1-2-16-36)41-29(44)26(6-3-17-39-31(37)38)42-30(45)27-7-4-18-47-27/h4,7-15,18,25-26H,1-3,5-6,16-17,19-20,36H2,(H,40,43)(H,41,44)(H,42,45)(H4,37,38,39)/t25-,26-/m0/s1

AuxInfo 1/1/N:23,24,25,1,26,27,10,2,3,6,7,4,5,8,9,28,29,11,21,22,12,13,14,15,30,31,16,18,19,17,20,32,44,45,46,35,33,34,39,37,38,36,41,42,40,43,47/E:(8,9)(10,11)(12,13)(14,15)(33,34,35)(37,38)/F:m/E:(8,9)(10,11)(12,13)(14,15)(33,34,35)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1;d1;s6d7;s2d3;s4d5;s8d9;d10;s16;;;;s12;s13;;s23;;s23;s25;s24;s25;s18s26;s19s27;s14;w20;s20;s28;s17s31;s18s21;s19s30;s20s29;d17;d18;d19;s15s22;s32;s32;s32;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s34;s35;s35;s36;s37;s38;s39;/rC:;12.9748,3.6772,0;13.3379,5.3738,0;13.9577,3.4669,0;14.3208,5.1634,0;9.6739,2.6017,0;8.3862,3.7645,0;10.3476,3.3478,0;9.0598,4.5105,0;1.0015,0,0;-.3065,.9518,0;8.6966,2.8139,0;12.6698,4.6296,0;14.6357,4.2089,0;10.0439,4.306,0;1.3133,.9518,0;2.2648,1.2595,0;6.3784,1.5387,0;4.91,1.2047,0;4.519,-3.6512,0;8.0265,2.0717,0;11.692,4.8389,0;5.4554,4.3932,0;5.1477,5.3447,0;4.5739,-1.006,0;5.7631,3.4417,0;4.2662,-.0545,0;4.84,6.2962,0;4.8815,-1.9575,0;6.0707,2.4902,0;3.9585,.897,0;15.6136,3.9996,0;3.5412,-3.4419,0;4.8267,-4.6027,0;4.5323,7.2477,0;3.007,.5893,0;7.3563,1.3294,0;5.1193,2.1825,0;5.1892,-2.909,0;2.4741,2.2373,0;5.7083,.7965,0;5.6522,.5345,0;10.7141,5.0482,0;15.4043,3.0218,0;15.8228,4.9775,0;16.5914,3.7903,0;.5008,1.5426,0;-.2944,-.4041,0;12.6391,3.3066,0;13.1833,5.8493,0;14.1101,2.9907,0;14.6548,5.5355,0;9.8271,2.1258,0;7.8971,3.8684,0;10.8362,3.2417,0;8.9046,4.9858,0;1.2949,-.4049,0;-.7821,1.1061,0;7.6554,2.4067,0;8.3976,1.7366,0;11.7966,5.3278,0;11.5873,4.35,0;4.9796,4.2394,0;5.9311,4.547,0;5.6234,5.4985,0;4.6719,5.1908,0;5.0496,-.8521,0;4.0981,-1.1598,0;6.2388,3.5956,0;5.2873,3.2879,0;3.7904,-.2083,0;4.7419,.0993,0;5.3158,6.45,0;4.3643,6.1423,0;4.4058,-2.1113,0;5.3573,-1.8036,0;6.5465,2.6441,0;3.8046,1.3727,0;3.3874,-2.9661,0;4.4916,-4.9738,0;5.3157,-4.7073,0;4.8674,7.6188,0;4.0434,7.3523,0;2.9024,.1004,0;7.5101,.8537,0;4.7482,2.5176,0;5.6781,-3.0136,0;

Duplicates CHEMBL5191727_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191727_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191727_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191727_s0_p0.sdf

Formula	C₃₂H₄₀F₃N₇O₄S
MW	675.77
InChIKey	QTLHAPKAGNZIPN-WRDFNKIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.14
logP	6.7017
PSA	212.69
MR	173.278
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.25951
PM7_Total_Energy_ev	-8529.32254
PM7_Electronic_Energy_ev	-91604.29875
PM7_Dipole_Debye	5.3633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	573.24
PM7_COSMO_Volue_cubic_ang	809.59
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	3.1154472238986117
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylcarbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]thiophene-2-carboxamide
SMILES	c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)CCCCN)CCCNC(=N)N
Canonical_SMILES	NCCCC[C@@H](C(=O)NCc1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=N)N
InChI	1/C32H40F3N7O4S/c33-32(34,35)23-12-8-22(9-13-23)20-46-24-14-10-21(11-15-24)19-40-28(43)25(5-1-2-16-36)41-29(44)26(6-3-17-39-31(37)38)42-30(45)27-7-4-18-47-27/h4,7-15,18,25-26H,1-3,5-6,16-17,19-20,36H2,(H,40,43)(H,41,44)(H,42,45)(H4,37,38,39)/f/h37,39-42H,38H2
InChI_3D	1S/C32H40F3N7O4S/c33-32(34,35)23-12-8-22(9-13-23)20-46-24-14-10-21(11-15-24)19-40-28(43)25(5-1-2-16-36)41-29(44)26(6-3-17-39-31(37)38)42-30(45)27-7-4-18-47-27/h4,7-15,18,25-26H,1-3,5-6,16-17,19-20,36H2,(H,40,43)(H,41,44)(H,42,45)(H4,37,38,39)/t25-,26-/m0/s1
AuxInfo	1/1/N:23,24,25,1,26,27,10,2,3,6,7,4,5,8,9,28,29,11,21,22,12,13,14,15,30,31,16,18,19,17,20,32,44,45,46,35,33,34,39,37,38,36,41,42,40,43,47/E:(8,9)(10,11)(12,13)(14,15)(33,34,35)(37,38)/F:m/E:(8,9)(10,11)(12,13)(14,15)(33,34,35)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1;d1;s6d7;s2d3;s4d5;s8d9;d10;s16;;;;s12;s13;;s23;;s23;s25;s24;s25;s18s26;s19s27;s14;w20;s20;s28;s17s31;s18s21;s19s30;s20s29;d17;d18;d19;s15s22;s32;s32;s32;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s34;s35;s35;s36;s37;s38;s39;/rC:;12.9748,3.6772,0;13.3379,5.3738,0;13.9577,3.4669,0;14.3208,5.1634,0;9.6739,2.6017,0;8.3862,3.7645,0;10.3476,3.3478,0;9.0598,4.5105,0;1.0015,0,0;-.3065,.9518,0;8.6966,2.8139,0;12.6698,4.6296,0;14.6357,4.2089,0;10.0439,4.306,0;1.3133,.9518,0;2.2648,1.2595,0;6.3784,1.5387,0;4.91,1.2047,0;4.519,-3.6512,0;8.0265,2.0717,0;11.692,4.8389,0;5.4554,4.3932,0;5.1477,5.3447,0;4.5739,-1.006,0;5.7631,3.4417,0;4.2662,-.0545,0;4.84,6.2962,0;4.8815,-1.9575,0;6.0707,2.4902,0;3.9585,.897,0;15.6136,3.9996,0;3.5412,-3.4419,0;4.8267,-4.6027,0;4.5323,7.2477,0;3.007,.5893,0;7.3563,1.3294,0;5.1193,2.1825,0;5.1892,-2.909,0;2.4741,2.2373,0;5.7083,.7965,0;5.6522,.5345,0;10.7141,5.0482,0;15.4043,3.0218,0;15.8228,4.9775,0;16.5914,3.7903,0;.5008,1.5426,0;-.2944,-.4041,0;12.6391,3.3066,0;13.1833,5.8493,0;14.1101,2.9907,0;14.6548,5.5355,0;9.8271,2.1258,0;7.8971,3.8684,0;10.8362,3.2417,0;8.9046,4.9858,0;1.2949,-.4049,0;-.7821,1.1061,0;7.6554,2.4067,0;8.3976,1.7366,0;11.7966,5.3278,0;11.5873,4.35,0;4.9796,4.2394,0;5.9311,4.547,0;5.6234,5.4985,0;4.6719,5.1908,0;5.0496,-.8521,0;4.0981,-1.1598,0;6.2388,3.5956,0;5.2873,3.2879,0;3.7904,-.2083,0;4.7419,.0993,0;5.3158,6.45,0;4.3643,6.1423,0;4.4058,-2.1113,0;5.3573,-1.8036,0;6.5465,2.6441,0;3.8046,1.3727,0;3.3874,-2.9661,0;4.4916,-4.9738,0;5.3157,-4.7073,0;4.8674,7.6188,0;4.0434,7.3523,0;2.9024,.1004,0;7.5101,.8537,0;4.7482,2.5176,0;5.6781,-3.0136,0;
Duplicates	CHEMBL5191727_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191727_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191727_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191727_s0_p0.sdf