CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190468_s0_p0 (2532695)

Formula C₂₅H₂₂F₆N₄O₄S

MW 588.53

InChIKey ZJTMKVJPDRWCGP-QSTNAFTKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.09

logP 7.3688

PSA 133.96

MR 136.229

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.51063

PM7_Total_Energy_ev -8263.99079

PM7_Electronic_Energy_ev -70196.76304

PM7_Dipole_Debye 4.75598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 509.83

PM7_COSMO_Volue_cubic_ang 620.67

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 3.3145957341269843

OPENEYE_Name 3-carbamimidoyl-~{N}-[3-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]benzamide

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(=N)N

Canonical_SMILES Cc1ccc(c(c1)COc1cc(ccc1N(S(=O)(=O)C(F)(F)F)C)NC(=O)c1cccc(c1)C(=N)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)/f/h32,34H,33H2

InChI_3D 1S/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)

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:(26,27,28)(29,30,31)(37,38)/CRV:40.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;d3s8;s4d9;s5;s9d14;s6d10;s7;s10d17;s11;s12;s13;;s15;s14;;w19;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;/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;1.7328,-.0038,0;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;2.5995,.495,0;1.7313,-1.0038,0;-.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;3.0322,.2444,0;1.298,-1.2531,0;2.164,-1.2544,0;-1.299,3.2604,0;

Duplicates CHEMBL5190468_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190468_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190468_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190468_s0_p0.sdf

Formula	C₂₅H₂₂F₆N₄O₄S
MW	588.53
InChIKey	ZJTMKVJPDRWCGP-QSTNAFTKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.09
logP	7.3688
PSA	133.96
MR	136.229
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.51063
PM7_Total_Energy_ev	-8263.99079
PM7_Electronic_Energy_ev	-70196.76304
PM7_Dipole_Debye	4.75598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	509.83
PM7_COSMO_Volue_cubic_ang	620.67
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	3.3145957341269843
OPENEYE_Name	3-carbamimidoyl-~{N}-[3-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]benzamide
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(=N)N
Canonical_SMILES	Cc1ccc(c(c1)COc1cc(ccc1N(S(=O)(=O)C(F)(F)F)C)NC(=O)c1cccc(c1)C(=N)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)/f/h32,34H,33H2
InChI_3D	1S/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)
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:(26,27,28)(29,30,31)(37,38)/CRV:40.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;;;s2d8;d3s8;s4d9;s5;s9d14;s6d10;s7;s10d17;s11;s12;s13;;s15;s14;;w19;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;/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;1.7328,-.0038,0;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;2.5995,.495,0;1.7313,-1.0038,0;-.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;3.0322,.2444,0;1.298,-1.2531,0;2.164,-1.2544,0;-1.299,3.2604,0;
Duplicates	CHEMBL5190468_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190468_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190468_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190468_s0_p0.sdf