CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101347_s0_p7_t0 (1429)

Formula C₂₄H₂₅FN₅O₃S

MW 482.55

InChIKey LOSWDDDJTBGCCZ-BDMQLWIKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.7081

PSA 150.13

MR 131.88

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.64826

PM7_Total_Energy_ev -5736.76424

PM7_Electronic_Energy_ev -53778.14868

PM7_Dipole_Debye 2.96455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.848

PM7_LUMO_Energy_ev -3.8

PM7_COSMO_Area_square_ang 420.43

PM7_COSMO_Volue_cubic_ang 565.25

PM7_Electron_Affinity_ev 3.8

PM7_Ionization_Energy_ev 11.848

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -7.824

PM7_Electronigativity_ev 7.824

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 7.606234592445328

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

SMILES c1ccc(c(c1)c2ccc(cc2)NC(=O)C(=C(c3cccc(c3)C(=N)N[NH2+]C)C)F)S(=O)(=O)N

Canonical_SMILES C[NH2+]NC(=N)c1cccc(c1)/C(=C(C(=O)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N)/F)/C

InChI 1/C24H24FN5O3S/c1-15(17-6-5-7-18(14-17)23(26)30-28-2)22(25)24(31)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)34(27,32)33/h3-14,28H,1-2H3,(H2,26,30)(H,29,31)(H2,27,32,33)/p+1/fC24H25FN5O3S/h26,28-30H,27H2/q+1

InChI_3D 1S/C24H24FN5O3S/c1-15(17-6-5-7-18(14-17)23(26)30-28-2)22(25)24(31)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)34(27,32)33/h3-14,28H,1-2H3,(H2,26,30)(H,29,31)(H2,27,32,33)/p+1/b22-15+

AuxInfo 1/1/N:23,24,1,2,3,7,8,4,11,5,6,9,10,12,19,13,15,16,17,14,18,21,20,22,33,25,26,29,27,28,30,31,32,34/E:(10,11)(12,13)(32,33)/F:m/E:m/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;w19;s21;s19;;w20;;s17s22;s20;s24s28;d22;;;s21;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s26;s26;s27;s28;s29;s29;/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;7.6199,10.1247,0;5.8676,5.3682,0;5.0001,4.8707,0;5.006,6.8707,0;10.2157,9.6132,0;6.7561,10.6285,0;0,4.0104,0;4.9971,3.8707,0;8.4881,10.6208,0;9.3519,10.117,0;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;5.2573,7.303,0;4.7547,6.4384,0;4.5737,7.122,0;10.4676,10.0451,0;9.9638,9.1813,0;10.6476,9.3613,0;6.7583,11.1285,0;-.433,4.2604,0;.433,4.2604,0;5.4294,3.6195,0;8.4903,11.1208,0;9.1,9.6851,0;9.6038,10.5489,0;

Duplicates CHEMBL101347_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101347_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101347_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101347_s0_p7_t0.sdf

Formula	C₂₄H₂₅FN₅O₃S
MW	482.55
InChIKey	LOSWDDDJTBGCCZ-BDMQLWIKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.7081
PSA	150.13
MR	131.88
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.64826
PM7_Total_Energy_ev	-5736.76424
PM7_Electronic_Energy_ev	-53778.14868
PM7_Dipole_Debye	2.96455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.848
PM7_LUMO_Energy_ev	-3.8
PM7_COSMO_Area_square_ang	420.43
PM7_COSMO_Volue_cubic_ang	565.25
PM7_Electron_Affinity_ev	3.8
PM7_Ionization_Energy_ev	11.848
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-7.824
PM7_Electronigativity_ev	7.824
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	7.606234592445328
OPENEYE_Name	[[3-[(~{E})-2-fluoro-1-methyl-3-oxo-3-[4-(2-sulfamoylphenyl)anilino]prop-1-enyl]benzenecarboximidoyl]amino]-methyl-ammonium
SMILES	c1ccc(c(c1)c2ccc(cc2)NC(=O)C(=C(c3cccc(c3)C(=N)N[NH2+]C)C)F)S(=O)(=O)N
Canonical_SMILES	C[NH2+]NC(=N)c1cccc(c1)/C(=C(C(=O)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N)/F)/C
InChI	1/C24H24FN5O3S/c1-15(17-6-5-7-18(14-17)23(26)30-28-2)22(25)24(31)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)34(27,32)33/h3-14,28H,1-2H3,(H2,26,30)(H,29,31)(H2,27,32,33)/p+1/fC24H25FN5O3S/h26,28-30H,27H2/q+1
InChI_3D	1S/C24H24FN5O3S/c1-15(17-6-5-7-18(14-17)23(26)30-28-2)22(25)24(31)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)34(27,32)33/h3-14,28H,1-2H3,(H2,26,30)(H,29,31)(H2,27,32,33)/p+1/b22-15+
AuxInfo	1/1/N:23,24,1,2,3,7,8,4,11,5,6,9,10,12,19,13,15,16,17,14,18,21,20,22,33,25,26,29,27,28,30,31,32,34/E:(10,11)(12,13)(32,33)/F:m/E:m/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;w19;s21;s19;;w20;;s17s22;s20;s24s28;d22;;;s21;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s26;s26;s27;s28;s29;s29;/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;7.6199,10.1247,0;5.8676,5.3682,0;5.0001,4.8707,0;5.006,6.8707,0;10.2157,9.6132,0;6.7561,10.6285,0;0,4.0104,0;4.9971,3.8707,0;8.4881,10.6208,0;9.3519,10.117,0;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;5.2573,7.303,0;4.7547,6.4384,0;4.5737,7.122,0;10.4676,10.0451,0;9.9638,9.1813,0;10.6476,9.3613,0;6.7583,11.1285,0;-.433,4.2604,0;.433,4.2604,0;5.4294,3.6195,0;8.4903,11.1208,0;9.1,9.6851,0;9.6038,10.5489,0;
Duplicates	CHEMBL101347_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101347_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101347_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101347_s0_p7_t0.sdf