CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102791_s0_p0_t1 (2907)

Formula C₂₆H₂₆FN₄O₃S

MW 493.58

InChIKey WUPWLVJTTBQDQG-JGWRDWDCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 6.9765

PSA 147.51

MR 136.283

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.85789

PM7_Total_Energy_ev -5809.79763

PM7_Electronic_Energy_ev -52486.94611

PM7_Dipole_Debye 21.10867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.289

PM7_LUMO_Energy_ev -4.261

PM7_COSMO_Area_square_ang 466.4

PM7_COSMO_Volue_cubic_ang 578.42

PM7_Electron_Affinity_ev 4.261

PM7_Ionization_Energy_ev 11.289

PM7_Energy_Gap_ev 7.028

PM7_Global_Hardness_ev 3.514

PM7_Global_Softness_ev 0.28457598178713717

PM7_Chemical_Potential_ev -7.775

PM7_Electronigativity_ev 7.775

PM7_Back_Donation_Energy_ev -0.8785

PM7_Electrophilicity_ev 8.60139797951053

OPENEYE_Name (~{Z})-[amino-[3-[(~{E})-2-fluoro-1-methyl-3-oxo-3-[4-(2-sulfamoylphenyl)anilino]prop-1-enyl]phenyl]methylene]-cyclopropyl-ammonium

SMILES c1ccc(c(c1)c2ccc(cc2)NC(=O)C(=C(c3cccc(c3)C(=[NH+]C4CC4)N)C)F)S(=O)(=O)N

Canonical_SMILES O=C(/C(=C(c1cccc(c1)/C(=[NH]/C1CC1)/N)/C)/F)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C26H25FN4O3S/c1-16(18-5-4-6-19(15-18)25(28)30-20-13-14-20)24(27)26(32)31-21-11-9-17(10-12-21)22-7-2-3-8-23(22)35(29,33)34/h2-12,15,20H,13-14H2,1H3,(H2,28,30)(H,31,32)(H2,29,33,34)/p+1/fC26H26FN4O3S/h30-31H,28-29H2/q+1

InChI_3D 1S/C26H26FN4O3S/c1-16(18-5-4-6-19(15-18)25(28)30-20-13-14-20)24(27)26(32)31-21-11-9-17(10-12-21)22-7-2-3-8-23(22)35(29,33)34/h2-12,15,20,30H,13-14,28H2,1H3,(H,31,32)(H2,29,33,34)/b24-16+,30-25-

AuxInfo 1/1/N:26,1,2,3,7,8,4,11,5,6,9,10,23,24,12,19,13,15,16,25,17,14,18,21,20,22,34,27,28,30,29,31,32,33,35/E:(9,10)(11,12)(13,14)(33,34)/F:m/E:m/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;w19;s21;;s23;s23s24;s19;s20;;s17s22;w20s25;d22;;;s21;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;-.8675,.4975,0;8.473,6.858,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;7.6033,6.3643,0;8.4774,7.8632,0;4.1207,2.3682,0;3.2577,3.8733,0;-.8675,1.5027,0;6.7424,7.8708,0;2.3856,2.3732,0;.8675,1.5027,0;6.738,6.8656,0;7.6122,8.3747,0;4.1296,3.3733,0;0,2.0104,0;5.8705,6.3682,0;7.6166,9.3747,0;5.8676,5.3682,0;5.0001,4.8707,0;5.7714,11.0575,0;6.4173,11.8209,0;6.7572,10.8785,0;5.006,6.8707,0;8.4848,9.8708,0;0,4.0104,0;4.9971,3.8707,0;6.7528,9.8785,0;4.1355,5.3733,0;-1,3.0104,0;1,3.0104,0;6.7321,4.8656,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;8.9046,6.6054,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;7.6011,5.8643,0;8.9123,8.11,0;4.5523,2.1156,0;3.2577,4.3733,0;-1.3012,1.7514,0;6.3098,8.1214,0;5.3395,11.3094,0;5.5982,10.5885,0;6.8511,12.0695,0;6.0973,12.2051,0;7.2499,10.9635,0;5.2573,7.303,0;4.7547,6.4384,0;4.5737,7.122,0;8.9167,9.6189,0;8.487,10.3708,0;-.433,4.2604,0;.433,4.2604,0;5.4294,3.6195,0;6.3187,9.6304,0;

Duplicates CHEMBL102791_s0_p0_t1;CHEMBL102791_s0_p7_t0;CHEMBL102791_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102791_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102791_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102791_s0_p0_t1.sdf

Formula	C₂₆H₂₆FN₄O₃S
MW	493.58
InChIKey	WUPWLVJTTBQDQG-JGWRDWDCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	6.9765
PSA	147.51
MR	136.283
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.85789
PM7_Total_Energy_ev	-5809.79763
PM7_Electronic_Energy_ev	-52486.94611
PM7_Dipole_Debye	21.10867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.289
PM7_LUMO_Energy_ev	-4.261
PM7_COSMO_Area_square_ang	466.4
PM7_COSMO_Volue_cubic_ang	578.42
PM7_Electron_Affinity_ev	4.261
PM7_Ionization_Energy_ev	11.289
PM7_Energy_Gap_ev	7.028
PM7_Global_Hardness_ev	3.514
PM7_Global_Softness_ev	0.28457598178713717
PM7_Chemical_Potential_ev	-7.775
PM7_Electronigativity_ev	7.775
PM7_Back_Donation_Energy_ev	-0.8785
PM7_Electrophilicity_ev	8.60139797951053
OPENEYE_Name	(~{Z})-[amino-[3-[(~{E})-2-fluoro-1-methyl-3-oxo-3-[4-(2-sulfamoylphenyl)anilino]prop-1-enyl]phenyl]methylene]-cyclopropyl-ammonium
SMILES	c1ccc(c(c1)c2ccc(cc2)NC(=O)C(=C(c3cccc(c3)C(=[NH+]C4CC4)N)C)F)S(=O)(=O)N
Canonical_SMILES	O=C(/C(=C(c1cccc(c1)/C(=[NH]/C1CC1)/N)/C)/F)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C26H25FN4O3S/c1-16(18-5-4-6-19(15-18)25(28)30-20-13-14-20)24(27)26(32)31-21-11-9-17(10-12-21)22-7-2-3-8-23(22)35(29,33)34/h2-12,15,20H,13-14H2,1H3,(H2,28,30)(H,31,32)(H2,29,33,34)/p+1/fC26H26FN4O3S/h30-31H,28-29H2/q+1
InChI_3D	1S/C26H26FN4O3S/c1-16(18-5-4-6-19(15-18)25(28)30-20-13-14-20)24(27)26(32)31-21-11-9-17(10-12-21)22-7-2-3-8-23(22)35(29,33)34/h2-12,15,20,30H,13-14,28H2,1H3,(H,31,32)(H2,29,33,34)/b24-16+,30-25-
AuxInfo	1/1/N:26,1,2,3,7,8,4,11,5,6,9,10,23,24,12,19,13,15,16,25,17,14,18,21,20,22,34,27,28,30,29,31,32,33,35/E:(9,10)(11,12)(13,14)(33,34)/F:m/E:m/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;w19;s21;;s23;s23s24;s19;s20;;s17s22;w20s25;d22;;;s21;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;-.8675,.4975,0;8.473,6.858,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;7.6033,6.3643,0;8.4774,7.8632,0;4.1207,2.3682,0;3.2577,3.8733,0;-.8675,1.5027,0;6.7424,7.8708,0;2.3856,2.3732,0;.8675,1.5027,0;6.738,6.8656,0;7.6122,8.3747,0;4.1296,3.3733,0;0,2.0104,0;5.8705,6.3682,0;7.6166,9.3747,0;5.8676,5.3682,0;5.0001,4.8707,0;5.7714,11.0575,0;6.4173,11.8209,0;6.7572,10.8785,0;5.006,6.8707,0;8.4848,9.8708,0;0,4.0104,0;4.9971,3.8707,0;6.7528,9.8785,0;4.1355,5.3733,0;-1,3.0104,0;1,3.0104,0;6.7321,4.8656,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;8.9046,6.6054,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;7.6011,5.8643,0;8.9123,8.11,0;4.5523,2.1156,0;3.2577,4.3733,0;-1.3012,1.7514,0;6.3098,8.1214,0;5.3395,11.3094,0;5.5982,10.5885,0;6.8511,12.0695,0;6.0973,12.2051,0;7.2499,10.9635,0;5.2573,7.303,0;4.7547,6.4384,0;4.5737,7.122,0;8.9167,9.6189,0;8.487,10.3708,0;-.433,4.2604,0;.433,4.2604,0;5.4294,3.6195,0;6.3187,9.6304,0;
Duplicates	CHEMBL102791_s0_p0_t1;CHEMBL102791_s0_p7_t0;CHEMBL102791_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102791_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102791_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102791_s0_p0_t1.sdf