CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189020_p7 (2531052)

Formula C₂₆H₃₄F₃N₄O₅S

MW 571.64

InChIKey TVQUUENNCUMOHG-VAKHAYIBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.2

logP 5.3054

PSA 117.63

MR 146.854

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.0384

PM7_Total_Energy_ev -7442.33303

PM7_Electronic_Energy_ev -75305.81935

PM7_Dipole_Debye 11.02554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.496

PM7_LUMO_Energy_ev -4.137

PM7_COSMO_Area_square_ang 457.9

PM7_COSMO_Volue_cubic_ang 684.78

PM7_Electron_Affinity_ev 4.137

PM7_Ionization_Energy_ev 12.496

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -8.3165

PM7_Electronigativity_ev 8.3165

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 8.274216084459864

OPENEYE_Name ~{tert}-butyl 4-[2-oxo-2-[[3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]methylamino]ethyl]piperazin-4-ium-1-carboxylate

SMILES c1cc(cc(c1)CNS(=O)(=O)c2ccc(cc2)C(F)(F)F)CNC(=O)C[NH+]3CCN(CC3)C(=O)OC(C)(C)C

Canonical_SMILES O=C(C[NH+]1CCN(CC1)C(=O)OC(C)(C)C)NCc1cccc(c1)CNS(=O)(=O)c1ccc(cc1)C(F)(F)F

InChI 1/C26H33F3N4O5S/c1-25(2,3)38-24(35)33-13-11-32(12-14-33)18-23(34)30-16-19-5-4-6-20(15-19)17-31-39(36,37)22-9-7-21(8-10-22)26(27,28)29/h4-10,15,31H,11-14,16-18H2,1-3H3,(H,30,34)/p+1/fC26H34F3N4O5S/h30,32H/q+1

InChI_3D 1S/C26H33F3N4O5S/c1-25(2,3)38-24(35)33-13-11-32(12-14-33)18-23(34)30-16-19-5-4-6-20(15-19)17-31-39(36,37)22-9-7-21(8-10-22)26(27,28)29/h4-10,15,31H,11-14,16-18H2,1-3H3,(H,30,34)/p+1

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,17,18,15,16,8,22,23,24,10,11,9,12,13,14,26,25,36,37,38,29,30,28,27,31,32,33,34,35,39/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(27,28,29)(36,37)/F:m/E:m/CRV:39.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s2d8;d3s8;s6d7;;;;;s15;s16;;;;s10;s11;s13;s9;s19s20s21;s14s15s16;s17s18s24;s13s22;s23;d13;d14;;;s14s26;s25;s25;s25;s12s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s28;/rC:-4.8097,5.5578,0;-4.1621,4.7958,0;-4.4691,6.5035,0;-4.4076,11.8122,0;-5.733,10.6924,0;-3.7589,11.0443,0;-5.0842,9.9246,0;-2.8367,5.9156,0;-5.3914,11.6323,0;-3.1773,4.9699,0;-3.4809,6.6872,0;-4.0939,10.0966,0;-.9043,3.6158,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;-2.5331,4.2051,0;-3.142,7.6281,0;-.2601,2.851,0;-6.0367,12.3962,0;1.7334,-2.9976,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;-2.8032,8.5689,0;-.5641,4.5562,0;.0014,-1.9976,0;-2.6847,9.9782,0;-4.2124,8.6874,0;1.7334,-1.9976,0;-6.8006,11.7508,0;-5.2729,13.0416,0;-6.6821,13.1601,0;-3.4485,9.3328,0;-5.3017,5.4686,0;-4.3315,4.3253,0;-4.7929,6.8845,0;-4.2389,12.2828,0;-6.2252,10.6047,0;-3.2671,11.1343,0;-5.255,9.4547,0;-2.3443,6.0026,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;-2.1507,4.5272,0;-2.9155,3.8829,0;-3.6124,7.7975,0;-2.6716,7.4586,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;-2.3111,8.6574,0;1.1895,1.895,0;

Duplicates CHEMBL5189020_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189020_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189020_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189020_p7.sdf

Formula	C₂₆H₃₄F₃N₄O₅S
MW	571.64
InChIKey	TVQUUENNCUMOHG-VAKHAYIBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.2
logP	5.3054
PSA	117.63
MR	146.854
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.0384
PM7_Total_Energy_ev	-7442.33303
PM7_Electronic_Energy_ev	-75305.81935
PM7_Dipole_Debye	11.02554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.496
PM7_LUMO_Energy_ev	-4.137
PM7_COSMO_Area_square_ang	457.9
PM7_COSMO_Volue_cubic_ang	684.78
PM7_Electron_Affinity_ev	4.137
PM7_Ionization_Energy_ev	12.496
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-8.3165
PM7_Electronigativity_ev	8.3165
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	8.274216084459864
OPENEYE_Name	~{tert}-butyl 4-[2-oxo-2-[[3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]methylamino]ethyl]piperazin-4-ium-1-carboxylate
SMILES	c1cc(cc(c1)CNS(=O)(=O)c2ccc(cc2)C(F)(F)F)CNC(=O)C[NH+]3CCN(CC3)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(C[NH+]1CCN(CC1)C(=O)OC(C)(C)C)NCc1cccc(c1)CNS(=O)(=O)c1ccc(cc1)C(F)(F)F
InChI	1/C26H33F3N4O5S/c1-25(2,3)38-24(35)33-13-11-32(12-14-33)18-23(34)30-16-19-5-4-6-20(15-19)17-31-39(36,37)22-9-7-21(8-10-22)26(27,28)29/h4-10,15,31H,11-14,16-18H2,1-3H3,(H,30,34)/p+1/fC26H34F3N4O5S/h30,32H/q+1
InChI_3D	1S/C26H33F3N4O5S/c1-25(2,3)38-24(35)33-13-11-32(12-14-33)18-23(34)30-16-19-5-4-6-20(15-19)17-31-39(36,37)22-9-7-21(8-10-22)26(27,28)29/h4-10,15,31H,11-14,16-18H2,1-3H3,(H,30,34)/p+1
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,17,18,15,16,8,22,23,24,10,11,9,12,13,14,26,25,36,37,38,29,30,28,27,31,32,33,34,35,39/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(27,28,29)(36,37)/F:m/E:m/CRV:39.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s2d8;d3s8;s6d7;;;;;s15;s16;;;;s10;s11;s13;s9;s19s20s21;s14s15s16;s17s18s24;s13s22;s23;d13;d14;;;s14s26;s25;s25;s25;s12s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s28;/rC:-4.8097,5.5578,0;-4.1621,4.7958,0;-4.4691,6.5035,0;-4.4076,11.8122,0;-5.733,10.6924,0;-3.7589,11.0443,0;-5.0842,9.9246,0;-2.8367,5.9156,0;-5.3914,11.6323,0;-3.1773,4.9699,0;-3.4809,6.6872,0;-4.0939,10.0966,0;-.9043,3.6158,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;-2.5331,4.2051,0;-3.142,7.6281,0;-.2601,2.851,0;-6.0367,12.3962,0;1.7334,-2.9976,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;-2.8032,8.5689,0;-.5641,4.5562,0;.0014,-1.9976,0;-2.6847,9.9782,0;-4.2124,8.6874,0;1.7334,-1.9976,0;-6.8006,11.7508,0;-5.2729,13.0416,0;-6.6821,13.1601,0;-3.4485,9.3328,0;-5.3017,5.4686,0;-4.3315,4.3253,0;-4.7929,6.8845,0;-4.2389,12.2828,0;-6.2252,10.6047,0;-3.2671,11.1343,0;-5.255,9.4547,0;-2.3443,6.0026,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;-2.1507,4.5272,0;-2.9155,3.8829,0;-3.6124,7.7975,0;-2.6716,7.4586,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;-2.3111,8.6574,0;1.1895,1.895,0;
Duplicates	CHEMBL5189020_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189020_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189020_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189020_p7.sdf