CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190971_s0_p7 (2533238)

Formula C₃₃H₄₃F₃N₈O₅S

MW 720.81

InChIKey RXZREIYIULAOIQ-NUPFVOEXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 93

Number_Heavy_Atoms 50

Number_Rings 3

Number_Bonds 95

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.86

logP 5.2255

PSA 259.57

MR 183.213

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.77098

PM7_Total_Energy_ev -9161.45384

PM7_Electronic_Energy_ev -102556.85011

PM7_Dipole_Debye 29.90404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.93

PM7_LUMO_Energy_ev -5.12

PM7_COSMO_Area_square_ang 635.8

PM7_COSMO_Volue_cubic_ang 844.88

PM7_Electron_Affinity_ev 5.12

PM7_Ionization_Energy_ev 12.93

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -9.025

PM7_Electronigativity_ev 9.025

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 10.42901728553137

OPENEYE_Name [amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-amino-2-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]-5-azaniumyl-pentyl]amino]-5-oxo-4-(thiophene-2-carbonylamino)pentyl]amino]methylene]ammonium

SMILES c1cc(cc(c1)OCc2ccc(cc2)C(F)(F)F)C(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(=[NH2+])N)NC(=O)c3cccs3

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@@H](c1cccc(c1)OCc1ccc(cc1)C(F)(F)F)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])N

InChI 1/C33H41F3N8O5S/c34-33(35,36)22-13-11-20(12-14-22)19-49-23-7-3-6-21(18-23)27(28(38)45)44-30(47)24(8-1-2-15-37)42-29(46)25(9-4-16-41-32(39)40)43-31(48)26-10-5-17-50-26/h3,5-7,10-14,17-18,24-25,27H,1-2,4,8-9,15-16,19,37H2,(H2,38,45)(H,42,46)(H,43,48)(H,44,47)(H4,39,40,41)/p+2/fC33H43F3N8O5S/h37,41-44H,38-40H2/q+2

InChI_3D 1S/C33H42F3N8O5S/c34-33(35,36)22-13-11-20(12-14-22)19-49-23-7-3-6-21(18-23)27(28(38)45)44-30(47)24(8-1-2-15-37)42-29(46)25(9-4-16-41-32(39)40)43-31(48)26-10-5-17-50-26/h3,5-7,10-14,17-18,24-25,27,41H,1-2,4,8-9,15-16,19,37,39-40H2,(H2,38,45)(H,42,46)(H,43,48)(H,44,47)/p+1/t24-,25-,27-/m0/s1

AuxInfo 1/1/N:23,24,1,25,2,3,8,26,27,9,4,5,6,7,28,29,11,10,22,12,14,13,15,31,32,16,30,18,20,19,17,21,33,47,48,49,37,35,34,36,41,40,38,39,43,45,44,42,46,50/E:(11,12)(13,14)(34,35,36)(39,40)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;s2;;d2;s4d5;s6d7;s3d10;d8s10;d9;s16;;;;;s12;;s23;;s23;s25;s24;s25;s14s18;s19s26;s20s27;s13;d21;s18;s21;s28;s17s32;s19s30;s20s31;s21s29;d17;d18;d19;d20;s15s22;s33;s33;s33;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s34;s37;/rC:8.4186,8.6113,0;;7.4684,8.2995,0;11.8128,7.8821,0;12.349,6.2321,0;12.7688,8.1928,0;13.305,6.5427,0;9.1656,7.9387,0;1.0015,0,0;8.0048,6.6493,0;-.3065,.9518,0;11.6078,6.9033,0;13.5198,7.5247,0;7.2577,7.3219,0;8.9625,6.9543,0;1.3133,.9518,0;2.2648,1.2595,0;5.2849,7.7349,0;4.4319,5.4979,0;3.1179,3.4965,0;7.9737,3.1056,0;10.6567,6.5943,0;1.5774,4.5748,0;.6259,4.2672,0;5.3285,3.1604,0;2.5289,4.8825,0;4.377,2.8527,0;-.3256,3.9595,0;6.28,3.4681,0;5.5926,6.7834,0;3.4804,5.1902,0;3.4256,2.545,0;14.4708,7.8337,0;8.9252,3.4133,0;4.3071,7.9442,0;7.7644,2.1277,0;-1.2771,3.6518,0;2.4741,2.2373,0;4.6411,6.4757,0;3.788,4.2387,0;7.2315,3.7758,0;3.007,.5893,0;5.9551,8.4771,0;5.1741,4.8277,0;2.14,3.7058,0;9.7057,6.2852,0;14.1617,8.7848,0;14.7799,6.8827,0;15.4218,8.1428,0;.5008,1.5426,0;8.5218,9.1005,0;-.2944,-.4041,0;7.0968,8.634,0;11.4407,8.2161,0;12.2444,5.7431,0;12.8713,8.6822,0;13.6756,6.2071,0;9.6407,8.0946,0;1.2949,-.4049,0;7.8994,6.1605,0;-.7821,1.1061,0;10.8113,6.1188,0;10.5022,7.0698,0;1.4235,5.0506,0;1.7312,4.0991,0;.4721,4.7429,0;.7797,3.7914,0;5.4824,2.6846,0;5.1747,3.6361,0;2.375,5.3583,0;2.6827,4.4068,0;4.5309,2.377,0;4.2232,3.3285,0;-.1717,3.4837,0;-.4794,4.4352,0;6.4339,2.9923,0;6.1262,3.9438,0;5.7465,6.3077,0;3.3265,5.666,0;3.5794,2.0693,0;9.0299,3.9022,0;4.1532,8.4199,0;3.972,7.5731,0;8.1355,1.7926,0;7.2887,1.9739,0;-1.1232,3.176,0;-1.4309,4.1275,0;2.103,2.5724,0;4.27,6.8108,0;4.277,4.1341,0;7.3362,4.2647,0;9.2963,3.0782,0;-1.7528,3.4979,0;

Duplicates CHEMBL5190971_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190971_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190971_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190971_s0_p7.sdf

Formula	C₃₃H₄₃F₃N₈O₅S
MW	720.81
InChIKey	RXZREIYIULAOIQ-NUPFVOEXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	93
Number_Heavy_Atoms	50
Number_Rings	3
Number_Bonds	95
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.86
logP	5.2255
PSA	259.57
MR	183.213
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.77098
PM7_Total_Energy_ev	-9161.45384
PM7_Electronic_Energy_ev	-102556.85011
PM7_Dipole_Debye	29.90404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.93
PM7_LUMO_Energy_ev	-5.12
PM7_COSMO_Area_square_ang	635.8
PM7_COSMO_Volue_cubic_ang	844.88
PM7_Electron_Affinity_ev	5.12
PM7_Ionization_Energy_ev	12.93
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-9.025
PM7_Electronigativity_ev	9.025
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	10.42901728553137
OPENEYE_Name	[amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-amino-2-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]-5-azaniumyl-pentyl]amino]-5-oxo-4-(thiophene-2-carbonylamino)pentyl]amino]methylene]ammonium
SMILES	c1cc(cc(c1)OCc2ccc(cc2)C(F)(F)F)C(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(=[NH2+])N)NC(=O)c3cccs3
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@@H](c1cccc(c1)OCc1ccc(cc1)C(F)(F)F)C(=O)N)NC(=O)[C@@H](NC(=O)c1cccs1)CCCNC(=[NH2])N
InChI	1/C33H41F3N8O5S/c34-33(35,36)22-13-11-20(12-14-22)19-49-23-7-3-6-21(18-23)27(28(38)45)44-30(47)24(8-1-2-15-37)42-29(46)25(9-4-16-41-32(39)40)43-31(48)26-10-5-17-50-26/h3,5-7,10-14,17-18,24-25,27H,1-2,4,8-9,15-16,19,37H2,(H2,38,45)(H,42,46)(H,43,48)(H,44,47)(H4,39,40,41)/p+2/fC33H43F3N8O5S/h37,41-44H,38-40H2/q+2
InChI_3D	1S/C33H42F3N8O5S/c34-33(35,36)22-13-11-20(12-14-22)19-49-23-7-3-6-21(18-23)27(28(38)45)44-30(47)24(8-1-2-15-37)42-29(46)25(9-4-16-41-32(39)40)43-31(48)26-10-5-17-50-26/h3,5-7,10-14,17-18,24-25,27,41H,1-2,4,8-9,15-16,19,37,39-40H2,(H2,38,45)(H,42,46)(H,43,48)(H,44,47)/p+1/t24-,25-,27-/m0/s1
AuxInfo	1/1/N:23,24,1,25,2,3,8,26,27,9,4,5,6,7,28,29,11,10,22,12,14,13,15,31,32,16,30,18,20,19,17,21,33,47,48,49,37,35,34,36,41,40,38,39,43,45,44,42,46,50/E:(11,12)(13,14)(34,35,36)(39,40)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;s2;;d2;s4d5;s6d7;s3d10;d8s10;d9;s16;;;;;s12;;s23;;s23;s25;s24;s25;s14s18;s19s26;s20s27;s13;d21;s18;s21;s28;s17s32;s19s30;s20s31;s21s29;d17;d18;d19;d20;s15s22;s33;s33;s33;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s34;s37;/rC:8.4186,8.6113,0;;7.4684,8.2995,0;11.8128,7.8821,0;12.349,6.2321,0;12.7688,8.1928,0;13.305,6.5427,0;9.1656,7.9387,0;1.0015,0,0;8.0048,6.6493,0;-.3065,.9518,0;11.6078,6.9033,0;13.5198,7.5247,0;7.2577,7.3219,0;8.9625,6.9543,0;1.3133,.9518,0;2.2648,1.2595,0;5.2849,7.7349,0;4.4319,5.4979,0;3.1179,3.4965,0;7.9737,3.1056,0;10.6567,6.5943,0;1.5774,4.5748,0;.6259,4.2672,0;5.3285,3.1604,0;2.5289,4.8825,0;4.377,2.8527,0;-.3256,3.9595,0;6.28,3.4681,0;5.5926,6.7834,0;3.4804,5.1902,0;3.4256,2.545,0;14.4708,7.8337,0;8.9252,3.4133,0;4.3071,7.9442,0;7.7644,2.1277,0;-1.2771,3.6518,0;2.4741,2.2373,0;4.6411,6.4757,0;3.788,4.2387,0;7.2315,3.7758,0;3.007,.5893,0;5.9551,8.4771,0;5.1741,4.8277,0;2.14,3.7058,0;9.7057,6.2852,0;14.1617,8.7848,0;14.7799,6.8827,0;15.4218,8.1428,0;.5008,1.5426,0;8.5218,9.1005,0;-.2944,-.4041,0;7.0968,8.634,0;11.4407,8.2161,0;12.2444,5.7431,0;12.8713,8.6822,0;13.6756,6.2071,0;9.6407,8.0946,0;1.2949,-.4049,0;7.8994,6.1605,0;-.7821,1.1061,0;10.8113,6.1188,0;10.5022,7.0698,0;1.4235,5.0506,0;1.7312,4.0991,0;.4721,4.7429,0;.7797,3.7914,0;5.4824,2.6846,0;5.1747,3.6361,0;2.375,5.3583,0;2.6827,4.4068,0;4.5309,2.377,0;4.2232,3.3285,0;-.1717,3.4837,0;-.4794,4.4352,0;6.4339,2.9923,0;6.1262,3.9438,0;5.7465,6.3077,0;3.3265,5.666,0;3.5794,2.0693,0;9.0299,3.9022,0;4.1532,8.4199,0;3.972,7.5731,0;8.1355,1.7926,0;7.2887,1.9739,0;-1.1232,3.176,0;-1.4309,4.1275,0;2.103,2.5724,0;4.27,6.8108,0;4.277,4.1341,0;7.3362,4.2647,0;9.2963,3.0782,0;-1.7528,3.4979,0;
Duplicates	CHEMBL5190971_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190971_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190971_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190971_s0_p7.sdf