CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197507_p0 (2540381)

Formula C₂₆H₂₆F₂N₄O₃S

MW 512.58

InChIKey FMIRKNHZAPAFEZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.25

logP 5.6547

PSA 96.86

MR 139.281

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.2173

PM7_Total_Energy_ev -6281.84865

PM7_Electronic_Energy_ev -52505.9523

PM7_Dipole_Debye 5.4281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.117

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 516.27

PM7_COSMO_Volue_cubic_ang 578.99

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.117

PM7_Energy_Gap_ev 7.217

PM7_Global_Hardness_ev 3.6085

PM7_Global_Softness_ev 0.2771234585007621

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -0.902125

PM7_Electrophilicity_ev 2.8164850006928086

OPENEYE_Name (3,4-difluorophenyl)methyl ~{N}-[1-ethyl-5-[4-(morpholinomethyl)thiazol-2-yl]indol-3-yl]carbamate

SMILES c1cc2c(cc1c3nc(cs3)CN4CCOCC4)c(cn2CC)NC(=O)OCc5ccc(c(c5)F)F

Canonical_SMILES CCn1cc(c2c1ccc(c2)c1scc(n1)CN1CCOCC1)NC(=O)OCc1ccc(c(c1)F)F

InChI 1/C26H26F2N4O3S/c1-2-32-14-23(30-26(33)35-15-17-3-5-21(27)22(28)11-17)20-12-18(4-6-24(20)32)25-29-19(16-36-25)13-31-7-9-34-10-8-31/h3-6,11-12,14,16H,2,7-10,13,15H2,1H3,(H,30,33)/f/h30H

InChI_3D 1S/C26H26F2N4O3S/c1-2-32-14-23(30-26(33)35-15-17-3-5-21(27)22(28)11-17)20-12-18(4-6-24(20)32)25-29-19(16-36-25)13-31-7-9-34-10-8-31/h3-6,11-12,14,16H,2,7-10,13,15H2,1H3,(H,30,33)

AuxInfo 1/1/N:23,26,2,1,4,3,19,20,21,22,6,5,25,7,24,8,11,10,16,9,14,15,13,12,17,18,34,35,27,30,29,28,31,32,33,36/E:(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5;s1d5;s2d6;s3d9;d7s9;s4;s6d14;d8;s10;;;;s19;s20;;s11;s16;s23;s16d17;s7s12s26;s19s20s25;s13s18;d18;s21s22;s18s24;s14;s15;s8s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:0,1.0058,0;6.5565,-3.7892,0;.868,1.5138,0;7.5338,-4.0014,0;.868,-.4978,0;6.9199,-2.0925,0;3.2858,.5023,0;-1.9489,-1.705,0;1.736,-.0012,0;;6.2462,-2.8385,0;1.736,1.0058,0;2.6938,-.3125,0;8.2075,-3.2554,0;7.904,-2.2972,0;-2.4513,-.8403,0;-.8653,-.5013,0;3.9809,-1.4715,0;-4.8461,.28,0;-5.0249,-1.4457,0;-5.8459,.3837,0;-6.0248,-1.3421,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;3.0028,2.268,0;-1.7813,-.0961,0;2.6938,1.3169,0;-4.4406,-.6341,0;3.0028,-1.2636,0;4.6501,-.7284,0;-6.4403,-.4269,0;4.2899,-2.4226,0;9.1847,-3.4677,0;8.5742,-1.555,0;-.9698,-1.5003,0;-.4337,1.2545,0;6.2214,-4.1602,0;.868,2.0138,0;7.6869,-4.4774,0;.8677,-.9978,0;6.7647,-1.6172,0;3.7858,.5023,0;-2.1524,-2.1617,0;-4.3609,.4008,0;-4.8812,.7788,0;-5.1616,-1.9267,0;-4.5748,-1.6634,0;-5.7078,.8642,0;-6.2948,.604,0;-6.5093,-1.4657,0;-5.9882,-1.8408,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;5.372,-2.1415,0;5.164,-3.1196,0;-3.3944,-.2399,0;-3.4975,-1.2346,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;

Duplicates CHEMBL5197507_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197507_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197507_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197507_p0.sdf

Formula	C₂₆H₂₆F₂N₄O₃S
MW	512.58
InChIKey	FMIRKNHZAPAFEZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.25
logP	5.6547
PSA	96.86
MR	139.281
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.2173
PM7_Total_Energy_ev	-6281.84865
PM7_Electronic_Energy_ev	-52505.9523
PM7_Dipole_Debye	5.4281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.117
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	516.27
PM7_COSMO_Volue_cubic_ang	578.99
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.117
PM7_Energy_Gap_ev	7.217
PM7_Global_Hardness_ev	3.6085
PM7_Global_Softness_ev	0.2771234585007621
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-0.902125
PM7_Electrophilicity_ev	2.8164850006928086
OPENEYE_Name	(3,4-difluorophenyl)methyl ~{N}-[1-ethyl-5-[4-(morpholinomethyl)thiazol-2-yl]indol-3-yl]carbamate
SMILES	c1cc2c(cc1c3nc(cs3)CN4CCOCC4)c(cn2CC)NC(=O)OCc5ccc(c(c5)F)F
Canonical_SMILES	CCn1cc(c2c1ccc(c2)c1scc(n1)CN1CCOCC1)NC(=O)OCc1ccc(c(c1)F)F
InChI	1/C26H26F2N4O3S/c1-2-32-14-23(30-26(33)35-15-17-3-5-21(27)22(28)11-17)20-12-18(4-6-24(20)32)25-29-19(16-36-25)13-31-7-9-34-10-8-31/h3-6,11-12,14,16H,2,7-10,13,15H2,1H3,(H,30,33)/f/h30H
InChI_3D	1S/C26H26F2N4O3S/c1-2-32-14-23(30-26(33)35-15-17-3-5-21(27)22(28)11-17)20-12-18(4-6-24(20)32)25-29-19(16-36-25)13-31-7-9-34-10-8-31/h3-6,11-12,14,16H,2,7-10,13,15H2,1H3,(H,30,33)
AuxInfo	1/1/N:23,26,2,1,4,3,19,20,21,22,6,5,25,7,24,8,11,10,16,9,14,15,13,12,17,18,34,35,27,30,29,28,31,32,33,36/E:(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5;s1d5;s2d6;s3d9;d7s9;s4;s6d14;d8;s10;;;;s19;s20;;s11;s16;s23;s16d17;s7s12s26;s19s20s25;s13s18;d18;s21s22;s18s24;s14;s15;s8s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:0,1.0058,0;6.5565,-3.7892,0;.868,1.5138,0;7.5338,-4.0014,0;.868,-.4978,0;6.9199,-2.0925,0;3.2858,.5023,0;-1.9489,-1.705,0;1.736,-.0012,0;;6.2462,-2.8385,0;1.736,1.0058,0;2.6938,-.3125,0;8.2075,-3.2554,0;7.904,-2.2972,0;-2.4513,-.8403,0;-.8653,-.5013,0;3.9809,-1.4715,0;-4.8461,.28,0;-5.0249,-1.4457,0;-5.8459,.3837,0;-6.0248,-1.3421,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;3.0028,2.268,0;-1.7813,-.0961,0;2.6938,1.3169,0;-4.4406,-.6341,0;3.0028,-1.2636,0;4.6501,-.7284,0;-6.4403,-.4269,0;4.2899,-2.4226,0;9.1847,-3.4677,0;8.5742,-1.555,0;-.9698,-1.5003,0;-.4337,1.2545,0;6.2214,-4.1602,0;.868,2.0138,0;7.6869,-4.4774,0;.8677,-.9978,0;6.7647,-1.6172,0;3.7858,.5023,0;-2.1524,-2.1617,0;-4.3609,.4008,0;-4.8812,.7788,0;-5.1616,-1.9267,0;-4.5748,-1.6634,0;-5.7078,.8642,0;-6.2948,.604,0;-6.5093,-1.4657,0;-5.9882,-1.8408,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;5.372,-2.1415,0;5.164,-3.1196,0;-3.3944,-.2399,0;-3.4975,-1.2346,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;
Duplicates	CHEMBL5197507_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197507_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197507_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197507_p0.sdf