CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103744_s0_p7_t0 (3857)

Formula C₂₃H₂₂ClFN₅O₃S

MW 502.97

InChIKey FQDBGCJYCCKTJO-WBHSIXAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.89

logP 5.4102

PSA 161.16

MR 131.989

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.81475

PM7_Total_Energy_ev -5840.3591

PM7_Electronic_Energy_ev -52720.39594

PM7_Dipole_Debye 5.03815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.885

PM7_LUMO_Energy_ev -3.896

PM7_COSMO_Area_square_ang 438.04

PM7_COSMO_Volue_cubic_ang 552.6

PM7_Electron_Affinity_ev 3.896

PM7_Ionization_Energy_ev 11.885

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -7.8905

PM7_Electronigativity_ev 7.8905

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 7.79321445112029

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

SMILES c1ccc(c(c1)c2ccc(c(c2)Cl)NC(=O)C(=C(c3cccc(c3)C(=N)N[NH3+])C)F)S(=O)(=O)N

Canonical_SMILES [NH3+]NC(=N)c1cccc(c1)/C(=C(C(=O)Nc1ccc(cc1Cl)c1ccccc1S(=O)(=O)N)/F)/C

InChI 1/C23H21ClFN5O3S/c1-13(14-5-4-6-16(11-14)22(26)30-27)21(25)23(31)29-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)34(28,32)33/h2-12H,27H2,1H3,(H2,26,30)(H,29,31)(H2,28,32,33)/p+1/fC23H22ClFN5O3S/h26-27,29-30H,28H2/q+1

InChI_3D 1S/C23H21ClFN5O3S/c1-13(14-5-4-6-16(11-14)22(26)30-27)21(25)23(31)29-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)34(28,32)33/h2-12H,27H2,1H3,(H2,26,30)(H,29,31)(H2,28,32,33)/p+1/b21-13+

AuxInfo 1/1/N:23,1,2,3,6,7,4,9,5,8,11,10,19,14,12,15,13,18,16,17,21,20,22,34,32,24,25,26,27,28,29,30,31,33/E:(32,33)/F:m/E:m/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOFSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3;d5;s2;;;s5d10;d4s12;s6d11;d7s11;s8;d9s13;s10d16;s14;s15;w19;s21;s19;w20;;;s16s22;s20s25;d22;;;s21;s17s26d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s25;s25;s26;s26;s27;s28;s25;/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;0,2.0104,0;3.2598,3.8823,0;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;8.5175,10.8491,0;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;6.7341,4.8516,0;0,3.0104,0;3.2642,4.8823,0;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;9.0175,10.8447,0;8.0176,10.8535,0;-.433,4.2604,0;.433,4.2604,0;5.4259,3.6112,0;8.9395,9.5953,0;8.5219,11.349,0;

Duplicates CHEMBL103744_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103744_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103744_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103744_s0_p7_t0.sdf

Formula	C₂₃H₂₂ClFN₅O₃S
MW	502.97
InChIKey	FQDBGCJYCCKTJO-WBHSIXAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.89
logP	5.4102
PSA	161.16
MR	131.989
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.81475
PM7_Total_Energy_ev	-5840.3591
PM7_Electronic_Energy_ev	-52720.39594
PM7_Dipole_Debye	5.03815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.885
PM7_LUMO_Energy_ev	-3.896
PM7_COSMO_Area_square_ang	438.04
PM7_COSMO_Volue_cubic_ang	552.6
PM7_Electron_Affinity_ev	3.896
PM7_Ionization_Energy_ev	11.885
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-7.8905
PM7_Electronigativity_ev	7.8905
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	7.79321445112029
OPENEYE_Name	[[3-[(~{E})-3-[2-chloro-4-(2-sulfamoylphenyl)anilino]-2-fluoro-1-methyl-3-oxo-prop-1-enyl]benzenecarboximidoyl]amino]ammonium
SMILES	c1ccc(c(c1)c2ccc(c(c2)Cl)NC(=O)C(=C(c3cccc(c3)C(=N)N[NH3+])C)F)S(=O)(=O)N
Canonical_SMILES	[NH3+]NC(=N)c1cccc(c1)/C(=C(C(=O)Nc1ccc(cc1Cl)c1ccccc1S(=O)(=O)N)/F)/C
InChI	1/C23H21ClFN5O3S/c1-13(14-5-4-6-16(11-14)22(26)30-27)21(25)23(31)29-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)34(28,32)33/h2-12H,27H2,1H3,(H2,26,30)(H,29,31)(H2,28,32,33)/p+1/fC23H22ClFN5O3S/h26-27,29-30H,28H2/q+1
InChI_3D	1S/C23H21ClFN5O3S/c1-13(14-5-4-6-16(11-14)22(26)30-27)21(25)23(31)29-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)34(28,32)33/h2-12H,27H2,1H3,(H2,26,30)(H,29,31)(H2,28,32,33)/p+1/b21-13+
AuxInfo	1/1/N:23,1,2,3,6,7,4,9,5,8,11,10,19,14,12,15,13,18,16,17,21,20,22,34,32,24,25,26,27,28,29,30,31,33/E:(32,33)/F:m/E:m/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOFSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3;d5;s2;;;s5d10;d4s12;s6d11;d7s11;s8;d9s13;s10d16;s14;s15;w19;s21;s19;w20;;;s16s22;s20s25;d22;;;s21;s17s26d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s25;s25;s26;s26;s27;s28;s25;/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;0,2.0104,0;3.2598,3.8823,0;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;8.5175,10.8491,0;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;6.7341,4.8516,0;0,3.0104,0;3.2642,4.8823,0;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;9.0175,10.8447,0;8.0176,10.8535,0;-.433,4.2604,0;.433,4.2604,0;5.4259,3.6112,0;8.9395,9.5953,0;8.5219,11.349,0;
Duplicates	CHEMBL103744_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103744_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103744_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103744_s0_p7_t0.sdf