CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197507_p7 (2540382)

Formula C₂₆H₂₇F₂N₄O₃S

MW 513.58

InChIKey FMIRKNHZAPAFEZ-WMKZSPSENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.25

logP 5.8689

PSA 98.06

MR 140.243

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.35036

PM7_Total_Energy_ev -6289.34733

PM7_Electronic_Energy_ev -54361.31547

PM7_Dipole_Debye 17.49304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.256

PM7_LUMO_Energy_ev -3.945

PM7_COSMO_Area_square_ang 517.33

PM7_COSMO_Volue_cubic_ang 583.29

PM7_Electron_Affinity_ev 3.945

PM7_Ionization_Energy_ev 10.256

PM7_Energy_Gap_ev 6.311

PM7_Global_Hardness_ev 3.1555

PM7_Global_Softness_ev 0.316906987799081

PM7_Chemical_Potential_ev -7.1005

PM7_Electronigativity_ev 7.1005

PM7_Back_Donation_Energy_ev -0.788875

PM7_Electrophilicity_ev 7.988765686895896

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

SMILES c1cc2c(cc1c3nc(cs3)C[NH+]4CCOCC4)c(cn2CC)NC(=O)OCc5ccc(c(c5)F)F

Canonical_SMILES CCn1cc(c2c1ccc(c2)c1scc(n1)C[NH+]1CCOCC1)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)/p+1/fC26H27F2N4O3S/h30-31H/q+1

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)/p+1

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-2.4486,-.8424,0;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;-1.9485,-1.7084,0;-.8653,-.5013,0;3.9809,-1.4715,0;-3.1278,-5.2202,0;-3.8921,-3.6626,0;-4.0302,-5.663,0;-4.7945,-4.1054,0;3.3118,3.219,0;5.268,-2.6306,0;-2.3539,-2.6225,0;3.0028,2.268,0;-.9695,-1.4974,0;2.6938,1.3169,0;-3.0633,-4.2222,0;3.0028,-1.2636,0;4.6501,-.7284,0;-4.8681,-5.1079,0;4.2899,-2.4226,0;9.1847,-3.4677,0;8.5742,-1.555,0;-1.7839,-.0949,0;-.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;-2.946,-.7917,0;-2.6308,-5.1658,0;-2.9884,-5.7003,0;-4.1866,-3.2585,0;-3.545,-3.3028,0;-3.7345,-6.0662,0;-4.3752,-6.0249,0;-5.2919,-4.157,0;-4.9326,-3.6249,0;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;-1.8968,-2.8252,0;-2.8109,-2.4198,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;-2.5778,-4.3416,0;

Duplicates CHEMBL5197507_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197507_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197507_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197507_p7.sdf

Formula	C₂₆H₂₇F₂N₄O₃S
MW	513.58
InChIKey	FMIRKNHZAPAFEZ-WMKZSPSENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.25
logP	5.8689
PSA	98.06
MR	140.243
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.35036
PM7_Total_Energy_ev	-6289.34733
PM7_Electronic_Energy_ev	-54361.31547
PM7_Dipole_Debye	17.49304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.256
PM7_LUMO_Energy_ev	-3.945
PM7_COSMO_Area_square_ang	517.33
PM7_COSMO_Volue_cubic_ang	583.29
PM7_Electron_Affinity_ev	3.945
PM7_Ionization_Energy_ev	10.256
PM7_Energy_Gap_ev	6.311
PM7_Global_Hardness_ev	3.1555
PM7_Global_Softness_ev	0.316906987799081
PM7_Chemical_Potential_ev	-7.1005
PM7_Electronigativity_ev	7.1005
PM7_Back_Donation_Energy_ev	-0.788875
PM7_Electrophilicity_ev	7.988765686895896
OPENEYE_Name	(3,4-difluorophenyl)methyl ~{N}-[1-ethyl-5-[4-(morpholin-4-ium-4-ylmethyl)thiazol-2-yl]indol-3-yl]carbamate
SMILES	c1cc2c(cc1c3nc(cs3)C[NH+]4CCOCC4)c(cn2CC)NC(=O)OCc5ccc(c(c5)F)F
Canonical_SMILES	CCn1cc(c2c1ccc(c2)c1scc(n1)C[NH+]1CCOCC1)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)/p+1/fC26H27F2N4O3S/h30-31H/q+1
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)/p+1
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-2.4486,-.8424,0;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;-1.9485,-1.7084,0;-.8653,-.5013,0;3.9809,-1.4715,0;-3.1278,-5.2202,0;-3.8921,-3.6626,0;-4.0302,-5.663,0;-4.7945,-4.1054,0;3.3118,3.219,0;5.268,-2.6306,0;-2.3539,-2.6225,0;3.0028,2.268,0;-.9695,-1.4974,0;2.6938,1.3169,0;-3.0633,-4.2222,0;3.0028,-1.2636,0;4.6501,-.7284,0;-4.8681,-5.1079,0;4.2899,-2.4226,0;9.1847,-3.4677,0;8.5742,-1.555,0;-1.7839,-.0949,0;-.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;-2.946,-.7917,0;-2.6308,-5.1658,0;-2.9884,-5.7003,0;-4.1866,-3.2585,0;-3.545,-3.3028,0;-3.7345,-6.0662,0;-4.3752,-6.0249,0;-5.2919,-4.157,0;-4.9326,-3.6249,0;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;-1.8968,-2.8252,0;-2.8109,-2.4198,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;-2.5778,-4.3416,0;
Duplicates	CHEMBL5197507_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197507_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197507_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197507_p7.sdf