CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103459_s0_p7_t0 (3563)

Formula C₂₃H₂₁F₂N₄O₄S

MW 487.5

InChIKey SKVJVOQGYQMJOR-PODDEBHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 6.3424

PSA 155.92

MR 124.664

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.51479

PM7_Total_Energy_ev -6133.7396

PM7_Electronic_Energy_ev -50913.90384

PM7_Dipole_Debye 22.37666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.539

PM7_LUMO_Energy_ev -4.541

PM7_COSMO_Area_square_ang 451.16

PM7_COSMO_Volue_cubic_ang 532.15

PM7_Electron_Affinity_ev 4.541

PM7_Ionization_Energy_ev 11.539

PM7_Energy_Gap_ev 6.998

PM7_Global_Hardness_ev 3.499

PM7_Global_Softness_ev 0.2857959416976279

PM7_Chemical_Potential_ev -8.04

PM7_Electronigativity_ev 8.04

PM7_Back_Donation_Energy_ev -0.87475

PM7_Electrophilicity_ev 9.237153472420692

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

SMILES c1ccc(c(c1)c2ccc(c(c2)F)NC(=O)C(=C(c3cccc(c3)C(=[NH2+])NO)C)F)S(=O)(=O)N

Canonical_SMILES ONC(=[NH2])c1cccc(c1)/C(=C(C(=O)Nc1ccc(cc1F)c1ccccc1S(=O)(=O)N)/F)/C

InChI 1/C23H20F2N4O4S/c1-13(14-5-4-6-16(11-14)22(26)29-31)21(25)23(30)28-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)34(27,32)33/h2-12,31H,1H3,(H2,26,29)(H,28,30)(H2,27,32,33)/p+1/fC23H21F2N4O4S/h28-29H,26-27H2/q+1

InChI_3D 1S/C23H21F2N4O4S/c1-13(14-5-4-6-16(11-14)22(26)29-31)21(25)23(30)28-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)34(27,32)33/h2-12,29,31H,26H2,1H3,(H,28,30)(H2,27,32,33)/b21-13+

AuxInfo 1/1/N:23,1,2,3,6,7,4,9,5,8,11,10,19,14,12,15,13,17,16,18,21,20,22,32,33,24,25,26,27,28,31,29,30,34/E:(32,33)/F:m/E:m/CRV:34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3;d5;s2;;;s5d10;d4s12;s6d11;d7s11;s8;s10d16;d9s13;s14;s15;w19;s21;s19;d20;;s16s22;s20;d22;;;s27;s17;s21;s18s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s25;s25;s26;s27;s31;s24;/rC:;-.8675,.4975,0;8.4837,6.8363,0;.8675,.4975,0;3.2509,1.8719,0;7.6119,6.3465,0;8.4925,7.8415,0;4.1206,2.3656,0;-.8675,1.5027,0;2.39,3.3784,0;6.7576,7.8567,0;2.3856,2.3732,0;.8675,1.5027,0;6.7488,6.8516,0;7.6295,8.3568,0;4.125,3.3708,0;3.2598,3.8823,0;0,2.0104,0;5.8791,6.358,0;7.6384,9.3568,0;5.8717,5.358,0;5.0021,4.8644,0;5.0168,6.8643,0;6.7768,9.8644,0;0,4.0104,0;4.9947,3.8644,0;8.5087,9.8491,0;4.1397,5.3707,0;-1,3.0104,0;1,3.0104,0;8.5175,10.8491,0;3.2642,4.8823,0;6.7341,4.8516,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;8.9141,6.5819,0;1.3001,.2469,0;3.2487,1.3719,0;7.6074,5.8465,0;8.9285,8.0864,0;4.5521,2.1131,0;-1.3012,1.7514,0;1.9574,3.629,0;6.3261,8.1093,0;5.2699,7.2955,0;4.7636,6.4332,0;4.5856,7.1175,0;6.7812,10.3643,0;-.433,4.2604,0;.433,4.2604,0;5.4259,3.6112,0;8.9395,9.5953,0;8.9527,11.0952,0;6.3416,9.6182,0;

Duplicates CHEMBL103459_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103459_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103459_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103459_s0_p7_t0.sdf

Formula	C₂₃H₂₁F₂N₄O₄S
MW	487.5
InChIKey	SKVJVOQGYQMJOR-PODDEBHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	6.3424
PSA	155.92
MR	124.664
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.51479
PM7_Total_Energy_ev	-6133.7396
PM7_Electronic_Energy_ev	-50913.90384
PM7_Dipole_Debye	22.37666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.539
PM7_LUMO_Energy_ev	-4.541
PM7_COSMO_Area_square_ang	451.16
PM7_COSMO_Volue_cubic_ang	532.15
PM7_Electron_Affinity_ev	4.541
PM7_Ionization_Energy_ev	11.539
PM7_Energy_Gap_ev	6.998
PM7_Global_Hardness_ev	3.499
PM7_Global_Softness_ev	0.2857959416976279
PM7_Chemical_Potential_ev	-8.04
PM7_Electronigativity_ev	8.04
PM7_Back_Donation_Energy_ev	-0.87475
PM7_Electrophilicity_ev	9.237153472420692
OPENEYE_Name	[[3-[(~{E})-2-fluoro-3-[2-fluoro-4-(2-sulfamoylphenyl)anilino]-1-methyl-3-oxo-prop-1-enyl]phenyl]-(hydroxyamino)methylene]ammonium
SMILES	c1ccc(c(c1)c2ccc(c(c2)F)NC(=O)C(=C(c3cccc(c3)C(=[NH2+])NO)C)F)S(=O)(=O)N
Canonical_SMILES	ONC(=[NH2])c1cccc(c1)/C(=C(C(=O)Nc1ccc(cc1F)c1ccccc1S(=O)(=O)N)/F)/C
InChI	1/C23H20F2N4O4S/c1-13(14-5-4-6-16(11-14)22(26)29-31)21(25)23(30)28-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)34(27,32)33/h2-12,31H,1H3,(H2,26,29)(H,28,30)(H2,27,32,33)/p+1/fC23H21F2N4O4S/h28-29H,26-27H2/q+1
InChI_3D	1S/C23H21F2N4O4S/c1-13(14-5-4-6-16(11-14)22(26)29-31)21(25)23(30)28-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)34(27,32)33/h2-12,29,31H,26H2,1H3,(H,28,30)(H2,27,32,33)/b21-13+
AuxInfo	1/1/N:23,1,2,3,6,7,4,9,5,8,11,10,19,14,12,15,13,17,16,18,21,20,22,32,33,24,25,26,27,28,31,29,30,34/E:(32,33)/F:m/E:m/CRV:34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3;d5;s2;;;s5d10;d4s12;s6d11;d7s11;s8;s10d16;d9s13;s14;s15;w19;s21;s19;d20;;s16s22;s20;d22;;;s27;s17;s21;s18s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s25;s25;s26;s27;s31;s24;/rC:;-.8675,.4975,0;8.4837,6.8363,0;.8675,.4975,0;3.2509,1.8719,0;7.6119,6.3465,0;8.4925,7.8415,0;4.1206,2.3656,0;-.8675,1.5027,0;2.39,3.3784,0;6.7576,7.8567,0;2.3856,2.3732,0;.8675,1.5027,0;6.7488,6.8516,0;7.6295,8.3568,0;4.125,3.3708,0;3.2598,3.8823,0;0,2.0104,0;5.8791,6.358,0;7.6384,9.3568,0;5.8717,5.358,0;5.0021,4.8644,0;5.0168,6.8643,0;6.7768,9.8644,0;0,4.0104,0;4.9947,3.8644,0;8.5087,9.8491,0;4.1397,5.3707,0;-1,3.0104,0;1,3.0104,0;8.5175,10.8491,0;3.2642,4.8823,0;6.7341,4.8516,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;8.9141,6.5819,0;1.3001,.2469,0;3.2487,1.3719,0;7.6074,5.8465,0;8.9285,8.0864,0;4.5521,2.1131,0;-1.3012,1.7514,0;1.9574,3.629,0;6.3261,8.1093,0;5.2699,7.2955,0;4.7636,6.4332,0;4.5856,7.1175,0;6.7812,10.3643,0;-.433,4.2604,0;.433,4.2604,0;5.4259,3.6112,0;8.9395,9.5953,0;8.9527,11.0952,0;6.3416,9.6182,0;
Duplicates	CHEMBL103459_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103459_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103459_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103459_s0_p7_t0.sdf