CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102791_s0_p0_t0 (2906)

Formula C₂₆H₂₅FN₄O₃S

MW 492.57

InChIKey WUPWLVJTTBQDQG-LKKWALEMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 6.7623

PSA 133.52

MR 135.321

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.11731

PM7_Total_Energy_ev -5801.91336

PM7_Electronic_Energy_ev -52481.25072

PM7_Dipole_Debye 6.24676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 458.29

PM7_COSMO_Volue_cubic_ang 583.33

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 3.1096241552977175

OPENEYE_Name (~{E})-3-[3-(~{N}-cyclopropylcarbamimidoyl)phenyl]-2-fluoro-~{N}-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide

SMILES c1ccc(c(c1)c2ccc(cc2)NC(=O)C(=C(c3cccc(c3)C(=N)NC4CC4)C)F)S(=O)(=O)N

Canonical_SMILES O=C(/C(=C(c1cccc(c1)C(=N)NC1CC1)/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)/f/h28,30-31H,29H2

InChI_3D 1S/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)/b24-16+

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:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;w19;s21;;s23;s23s24;s19;w20;;s17s22;s20s25;d22;;;s21;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s26;s26;s26;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;9.4765,11.0412,0;8.8374,11.8103,0;8.4892,10.8708,0;5.006,6.8707,0;6.7528,9.8785,0;0,4.0104,0;4.9971,3.8707,0;8.4848,9.8708,0;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;9.9106,11.2893,0;9.6456,10.5706,0;8.4057,12.0626,0;9.1607,12.1916,0;7.9972,10.9602,0;5.2573,7.303,0;4.7547,6.4384,0;4.5737,7.122,0;6.3187,9.6304,0;-.433,4.2604,0;.433,4.2604,0;5.4294,3.6195,0;8.9167,9.6189,0;

Duplicates CHEMBL102791_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102791_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102791_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102791_s0_p0_t0.sdf

Formula	C₂₆H₂₅FN₄O₃S
MW	492.57
InChIKey	WUPWLVJTTBQDQG-LKKWALEMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	6.7623
PSA	133.52
MR	135.321
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.11731
PM7_Total_Energy_ev	-5801.91336
PM7_Electronic_Energy_ev	-52481.25072
PM7_Dipole_Debye	6.24676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	458.29
PM7_COSMO_Volue_cubic_ang	583.33
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	3.1096241552977175
OPENEYE_Name	(~{E})-3-[3-(~{N}-cyclopropylcarbamimidoyl)phenyl]-2-fluoro-~{N}-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
SMILES	c1ccc(c(c1)c2ccc(cc2)NC(=O)C(=C(c3cccc(c3)C(=N)NC4CC4)C)F)S(=O)(=O)N
Canonical_SMILES	O=C(/C(=C(c1cccc(c1)C(=N)NC1CC1)/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)/f/h28,30-31H,29H2
InChI_3D	1S/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)/b24-16+
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:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;w19;s21;;s23;s23s24;s19;w20;;s17s22;s20s25;d22;;;s21;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s26;s26;s26;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;9.4765,11.0412,0;8.8374,11.8103,0;8.4892,10.8708,0;5.006,6.8707,0;6.7528,9.8785,0;0,4.0104,0;4.9971,3.8707,0;8.4848,9.8708,0;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;9.9106,11.2893,0;9.6456,10.5706,0;8.4057,12.0626,0;9.1607,12.1916,0;7.9972,10.9602,0;5.2573,7.303,0;4.7547,6.4384,0;4.5737,7.122,0;6.3187,9.6304,0;-.433,4.2604,0;.433,4.2604,0;5.4294,3.6195,0;8.9167,9.6189,0;
Duplicates	CHEMBL102791_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102791_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102791_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102791_s0_p0_t0.sdf