CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191727_s0_p7 (2534063)

Formula C₃₂H₄₂F₃N₇O₄S

MW 677.79

InChIKey QTLHAPKAGNZIPN-HKAAKZBANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 89

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.14

logP 5.4988

PSA 216.48

MR 175.498

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.19555

PM7_Total_Energy_ev -8543.21845

PM7_Electronic_Energy_ev -86894.48692

PM7_Dipole_Debye 49.65502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.174

PM7_LUMO_Energy_ev -5.588

PM7_COSMO_Area_square_ang 653.03

PM7_COSMO_Volue_cubic_ang 804.6

PM7_Electron_Affinity_ev 5.588

PM7_Ionization_Energy_ev 12.174

PM7_Energy_Gap_ev 6.586

PM7_Global_Hardness_ev 3.293

PM7_Global_Softness_ev 0.30367446097783174

PM7_Chemical_Potential_ev -8.881

PM7_Electronigativity_ev 8.881

PM7_Back_Donation_Energy_ev -0.82325

PM7_Electrophilicity_ev 11.975730488915882

OPENEYE_Name [(5~{S})-5-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(thiophene-2-carbonylamino)pentanoyl]amino]-6-oxo-6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]hexyl]ammonium

SMILES c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)CCCC[NH3+])CCCNC(=[NH2+])N

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)NCc1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])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)/p+2/fC32H42F3N7O4S/h36,39-42H,37-38H2/q+2

InChI_3D 1S/C32H41F3N7O4S/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/h4,7-15,18,25-26,39H,1-3,5-6,16-17,19-20,36-38H2,(H,40,43)(H,41,44)(H,42,45)/p+1/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:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1;d1;s6d7;s2d3;s4d5;s8d9;d10;s16;;;;s12;s13;;s23;;s23;s25;s24;s25;s18s26;s19s27;s14;d20;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;s33;s35;/rC:;6.7387,-8.1193,0;8.4353,-8.4824,0;6.5283,-9.1022,0;8.2249,-9.4653,0;5.6632,-4.8184,0;6.826,-3.5307,0;6.4093,-5.4921,0;7.572,-4.2043,0;1.0015,0,0;-.3065,.9518,0;5.8753,-3.8411,0;7.6911,-7.8143,0;7.2704,-9.7802,0;7.3675,-5.1885,0;1.3133,.9518,0;2.2648,1.2595,0;4.6002,-1.5229,0;4.2662,-.0545,0;7.9737,3.1056,0;5.1331,-3.171,0;7.9004,-6.8365,0;7.4547,-.5999,0;8.4062,-.2922,0;5.8615,1.5124,0;6.5032,-.9076,0;4.91,1.2047,0;9.3577,.0155,0;6.8129,1.82,0;5.5517,-1.2153,0;3.9585,.897,0;7.0611,-10.7581,0;7.2315,3.7758,0;8.9252,3.4133,0;10.3091,.3232,0;3.007,.5893,0;4.3909,-2.5008,0;5.244,-.2638,0;7.7644,2.1277,0;2.4741,2.2373,0;3.858,-.8528,0;3.596,-.7967,0;8.1097,-5.8586,0;6.0832,-10.5488,0;8.039,-10.9674,0;6.8518,-11.7359,0;.5008,1.5426,0;-.2944,-.4041,0;6.3681,-7.7836,0;8.9108,-8.3278,0;6.0521,-9.2546,0;8.597,-9.7993,0;5.1873,-4.9716,0;6.9299,-3.0416,0;6.3032,-5.9807,0;8.0473,-4.0491,0;1.2949,-.4049,0;-.7821,1.1061,0;5.4682,-2.7999,0;4.7981,-3.5421,0;8.3893,-6.9411,0;7.4115,-6.7318,0;7.6085,-1.0756,0;7.3008,-.1242,0;8.2523,.1835,0;8.56,-.768,0;6.0153,1.0366,0;5.7076,1.9881,0;6.657,-1.3833,0;6.3494,-.4318,0;5.0638,.7289,0;4.7561,1.6804,0;9.2038,.4912,0;9.5115,-.4603,0;6.9668,1.3443,0;6.6591,2.2958,0;5.7055,-1.691,0;3.8046,1.3727,0;6.7558,3.6219,0;9.0298,3.9022,0;9.2963,3.0782,0;10.1553,.7989,0;10.463,-.1526,0;2.9024,.1004,0;3.9152,-2.6546,0;5.5791,.1073,0;8.1355,1.7926,0;7.3362,4.2647,0;10.7849,.477,0;

Duplicates CHEMBL5191727_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191727_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191727_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191727_s0_p7.sdf

Formula	C₃₂H₄₂F₃N₇O₄S
MW	677.79
InChIKey	QTLHAPKAGNZIPN-HKAAKZBANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	89
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.14
logP	5.4988
PSA	216.48
MR	175.498
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.19555
PM7_Total_Energy_ev	-8543.21845
PM7_Electronic_Energy_ev	-86894.48692
PM7_Dipole_Debye	49.65502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.174
PM7_LUMO_Energy_ev	-5.588
PM7_COSMO_Area_square_ang	653.03
PM7_COSMO_Volue_cubic_ang	804.6
PM7_Electron_Affinity_ev	5.588
PM7_Ionization_Energy_ev	12.174
PM7_Energy_Gap_ev	6.586
PM7_Global_Hardness_ev	3.293
PM7_Global_Softness_ev	0.30367446097783174
PM7_Chemical_Potential_ev	-8.881
PM7_Electronigativity_ev	8.881
PM7_Back_Donation_Energy_ev	-0.82325
PM7_Electrophilicity_ev	11.975730488915882
OPENEYE_Name	[(5~{S})-5-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(thiophene-2-carbonylamino)pentanoyl]amino]-6-oxo-6-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]hexyl]ammonium
SMILES	c1cc(sc1)C(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)CCCC[NH3+])CCCNC(=[NH2+])N
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)NCc1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])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)/p+2/fC32H42F3N7O4S/h36,39-42H,37-38H2/q+2
InChI_3D	1S/C32H41F3N7O4S/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/h4,7-15,18,25-26,39H,1-3,5-6,16-17,19-20,36-38H2,(H,40,43)(H,41,44)(H,42,45)/p+1/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:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1;d1;s6d7;s2d3;s4d5;s8d9;d10;s16;;;;s12;s13;;s23;;s23;s25;s24;s25;s18s26;s19s27;s14;d20;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;s33;s35;/rC:;6.7387,-8.1193,0;8.4353,-8.4824,0;6.5283,-9.1022,0;8.2249,-9.4653,0;5.6632,-4.8184,0;6.826,-3.5307,0;6.4093,-5.4921,0;7.572,-4.2043,0;1.0015,0,0;-.3065,.9518,0;5.8753,-3.8411,0;7.6911,-7.8143,0;7.2704,-9.7802,0;7.3675,-5.1885,0;1.3133,.9518,0;2.2648,1.2595,0;4.6002,-1.5229,0;4.2662,-.0545,0;7.9737,3.1056,0;5.1331,-3.171,0;7.9004,-6.8365,0;7.4547,-.5999,0;8.4062,-.2922,0;5.8615,1.5124,0;6.5032,-.9076,0;4.91,1.2047,0;9.3577,.0155,0;6.8129,1.82,0;5.5517,-1.2153,0;3.9585,.897,0;7.0611,-10.7581,0;7.2315,3.7758,0;8.9252,3.4133,0;10.3091,.3232,0;3.007,.5893,0;4.3909,-2.5008,0;5.244,-.2638,0;7.7644,2.1277,0;2.4741,2.2373,0;3.858,-.8528,0;3.596,-.7967,0;8.1097,-5.8586,0;6.0832,-10.5488,0;8.039,-10.9674,0;6.8518,-11.7359,0;.5008,1.5426,0;-.2944,-.4041,0;6.3681,-7.7836,0;8.9108,-8.3278,0;6.0521,-9.2546,0;8.597,-9.7993,0;5.1873,-4.9716,0;6.9299,-3.0416,0;6.3032,-5.9807,0;8.0473,-4.0491,0;1.2949,-.4049,0;-.7821,1.1061,0;5.4682,-2.7999,0;4.7981,-3.5421,0;8.3893,-6.9411,0;7.4115,-6.7318,0;7.6085,-1.0756,0;7.3008,-.1242,0;8.2523,.1835,0;8.56,-.768,0;6.0153,1.0366,0;5.7076,1.9881,0;6.657,-1.3833,0;6.3494,-.4318,0;5.0638,.7289,0;4.7561,1.6804,0;9.2038,.4912,0;9.5115,-.4603,0;6.9668,1.3443,0;6.6591,2.2958,0;5.7055,-1.691,0;3.8046,1.3727,0;6.7558,3.6219,0;9.0298,3.9022,0;9.2963,3.0782,0;10.1553,.7989,0;10.463,-.1526,0;2.9024,.1004,0;3.9152,-2.6546,0;5.5791,.1073,0;8.1355,1.7926,0;7.3362,4.2647,0;10.7849,.477,0;
Duplicates	CHEMBL5191727_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191727_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191727_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191727_s0_p7.sdf