CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190468_s0_p7 (2532696)

Formula C₂₅H₂₃F₆N₄O₄S

MW 589.54

InChIKey ZJTMKVJPDRWCGP-KWYGMMBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.09

logP 7.583

PSA 136.13

MR 137.192

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.96367

PM7_Total_Energy_ev -8271.51581

PM7_Electronic_Energy_ev -71862.70772

PM7_Dipole_Debye 34.33325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.757

PM7_LUMO_Energy_ev -5.023

PM7_COSMO_Area_square_ang 509.3

PM7_COSMO_Volue_cubic_ang 621.48

PM7_Electron_Affinity_ev 5.023

PM7_Ionization_Energy_ev 10.757

PM7_Energy_Gap_ev 5.734

PM7_Global_Hardness_ev 2.867

PM7_Global_Softness_ev 0.3487966515521451

PM7_Chemical_Potential_ev -7.89

PM7_Electronigativity_ev 7.89

PM7_Back_Donation_Energy_ev -0.71675

PM7_Electrophilicity_ev 10.856662016044647

OPENEYE_Name [amino-[3-[[3-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]carbamoyl]phenyl]methylene]ammonium

SMILES c1cc(cc(c1)C(=O)Nc2ccc(c(c2)OCc3cc(ccc3C(F)(F)F)C)N(C)S(=O)(=O)C(F)(F)F)C(=[NH2+])N

Canonical_SMILES Cc1ccc(c(c1)COc1cc(ccc1N(S(=O)(=O)C(F)(F)F)C)NC(=O)c1cccc(c1)C(=[NH2])N)C(F)(F)F

InChI 1/C25H22F6N4O4S/c1-14-6-8-19(24(26,27)28)17(10-14)13-39-21-12-18(7-9-20(21)35(2)40(37,38)25(29,30)31)34-23(36)16-5-3-4-15(11-16)22(32)33/h3-12H,13H2,1-2H3,(H3,32,33)(H,34,36)/p+1/fC25H23F6N4O4S/h34H,32-33H2/q+1

InChI_3D 1S/C25H23F6N4O4S/c1-14-6-8-19(24(26,27)28)17(10-14)13-39-21-12-18(7-9-20(21)35(2)40(37,38)25(29,30)31)34-23(36)16-5-3-4-15(11-16)22(32)33/h3-12H,13,32-33H2,1-2H3,(H,34,36)

AuxInfo 1/1/N:21,22,1,2,3,4,6,5,7,9,8,10,23,13,11,12,15,16,14,17,18,19,20,24,25,34,35,36,37,38,39,26,27,28,29,30,31,32,33,40/E:(26,27,28)(29,30,31)(32,33)(37,38)/F:m/E:m/CRV:40.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;d3s8;s4d9;s5;s9d14;s6d10;s7;s10d17;s11;s12;s13;;s15;s14;;d19;s19;s16s20;s17s22;d20;;;s18s23;s24;s24;s24;s25;s25;s25;s25s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s27;s28;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3496,4.5205,0;4.351,5.5205,0;-1.7314,5.0117,0;-1.7357,6.0117,0;.8675,1.5027,0;2.6144,4.5181,0;.0038,5.0143,0;.8675,.4975,0;0,2.0104,0;3.4857,4.0167,0;3.4798,6.0219,0;2.607,5.5232,0;-.866,4.5104,0;-.8659,6.5156,0;.0082,6.0194,0;2.3818,-.3797,0;0,3.0104,0;3.4886,3.0167,0;-.0098,8.7693,0;1.7403,6.0219,0;3.4824,7.7719,0;-2.61,9.2579,0;2.3803,-1.3797,0;3.2485,.119,0;-.866,3.5104,0;-.8736,8.2655,0;.866,3.5104,0;-2.238,7.8935,0;-1.2456,9.6299,0;.8735,6.5207,0;4.4824,7.7704,0;2.4824,7.7734,0;3.4839,8.7719,0;-3.4783,9.7541,0;-3.1062,8.3897,0;-2.1139,10.1261,0;-1.7418,8.7617,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.7829,4.2711,0;4.784,5.7705,0;-2.164,4.761,0;-2.1694,6.2604,0;1.3012,1.7514,0;2.1825,4.2661,0;.4364,4.7636,0;2.9886,3.0153,0;3.9886,3.0182,0;3.49,2.5167,0;.2421,8.3374,0;-.2617,9.2013,0;.4221,9.0213,0;1.9897,6.4553,0;1.4909,5.5885,0;2.813,-1.6303,0;3.2492,.619,0;3.6812,-.1316,0;-1.299,3.2604,0;1.9469,-1.6291,0;

Duplicates CHEMBL5190468_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190468_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190468_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190468_s0_p7.sdf

Formula	C₂₅H₂₃F₆N₄O₄S
MW	589.54
InChIKey	ZJTMKVJPDRWCGP-KWYGMMBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.09
logP	7.583
PSA	136.13
MR	137.192
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.96367
PM7_Total_Energy_ev	-8271.51581
PM7_Electronic_Energy_ev	-71862.70772
PM7_Dipole_Debye	34.33325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.757
PM7_LUMO_Energy_ev	-5.023
PM7_COSMO_Area_square_ang	509.3
PM7_COSMO_Volue_cubic_ang	621.48
PM7_Electron_Affinity_ev	5.023
PM7_Ionization_Energy_ev	10.757
PM7_Energy_Gap_ev	5.734
PM7_Global_Hardness_ev	2.867
PM7_Global_Softness_ev	0.3487966515521451
PM7_Chemical_Potential_ev	-7.89
PM7_Electronigativity_ev	7.89
PM7_Back_Donation_Energy_ev	-0.71675
PM7_Electrophilicity_ev	10.856662016044647
OPENEYE_Name	[amino-[3-[[3-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]carbamoyl]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1)C(=O)Nc2ccc(c(c2)OCc3cc(ccc3C(F)(F)F)C)N(C)S(=O)(=O)C(F)(F)F)C(=[NH2+])N
Canonical_SMILES	Cc1ccc(c(c1)COc1cc(ccc1N(S(=O)(=O)C(F)(F)F)C)NC(=O)c1cccc(c1)C(=[NH2])N)C(F)(F)F
InChI	1/C25H22F6N4O4S/c1-14-6-8-19(24(26,27)28)17(10-14)13-39-21-12-18(7-9-20(21)35(2)40(37,38)25(29,30)31)34-23(36)16-5-3-4-15(11-16)22(32)33/h3-12H,13H2,1-2H3,(H3,32,33)(H,34,36)/p+1/fC25H23F6N4O4S/h34H,32-33H2/q+1
InChI_3D	1S/C25H23F6N4O4S/c1-14-6-8-19(24(26,27)28)17(10-14)13-39-21-12-18(7-9-20(21)35(2)40(37,38)25(29,30)31)34-23(36)16-5-3-4-15(11-16)22(32)33/h3-12H,13,32-33H2,1-2H3,(H,34,36)
AuxInfo	1/1/N:21,22,1,2,3,4,6,5,7,9,8,10,23,13,11,12,15,16,14,17,18,19,20,24,25,34,35,36,37,38,39,26,27,28,29,30,31,32,33,40/E:(26,27,28)(29,30,31)(32,33)(37,38)/F:m/E:m/CRV:40.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;d3s8;s4d9;s5;s9d14;s6d10;s7;s10d17;s11;s12;s13;;s15;s14;;d19;s19;s16s20;s17s22;d20;;;s18s23;s24;s24;s24;s25;s25;s25;s25s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s27;s28;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3496,4.5205,0;4.351,5.5205,0;-1.7314,5.0117,0;-1.7357,6.0117,0;.8675,1.5027,0;2.6144,4.5181,0;.0038,5.0143,0;.8675,.4975,0;0,2.0104,0;3.4857,4.0167,0;3.4798,6.0219,0;2.607,5.5232,0;-.866,4.5104,0;-.8659,6.5156,0;.0082,6.0194,0;2.3818,-.3797,0;0,3.0104,0;3.4886,3.0167,0;-.0098,8.7693,0;1.7403,6.0219,0;3.4824,7.7719,0;-2.61,9.2579,0;2.3803,-1.3797,0;3.2485,.119,0;-.866,3.5104,0;-.8736,8.2655,0;.866,3.5104,0;-2.238,7.8935,0;-1.2456,9.6299,0;.8735,6.5207,0;4.4824,7.7704,0;2.4824,7.7734,0;3.4839,8.7719,0;-3.4783,9.7541,0;-3.1062,8.3897,0;-2.1139,10.1261,0;-1.7418,8.7617,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.7829,4.2711,0;4.784,5.7705,0;-2.164,4.761,0;-2.1694,6.2604,0;1.3012,1.7514,0;2.1825,4.2661,0;.4364,4.7636,0;2.9886,3.0153,0;3.9886,3.0182,0;3.49,2.5167,0;.2421,8.3374,0;-.2617,9.2013,0;.4221,9.0213,0;1.9897,6.4553,0;1.4909,5.5885,0;2.813,-1.6303,0;3.2492,.619,0;3.6812,-.1316,0;-1.299,3.2604,0;1.9469,-1.6291,0;
Duplicates	CHEMBL5190468_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190468_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190468_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190468_s0_p7.sdf