CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185944_t0 (2527766)

Formula C₂₃H₂₁N₅O₄S

MW 463.51

InChIKey VQTLMFWXGTZGQE-MSHHZIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.1232

PSA 142.34

MR 127.245

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.27341

PM7_Total_Energy_ev -5395.82253

PM7_Electronic_Energy_ev -43525.33813

PM7_Dipole_Debye 9.52748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -1.414

PM7_COSMO_Area_square_ang 461.55

PM7_COSMO_Volue_cubic_ang 518.46

PM7_Electron_Affinity_ev 1.414

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 3.5169288495696134

OPENEYE_Name ~{N}-[(~{Z})-(1-benzyl-2-oxo-indolin-3-ylidene)amino]-2-(4-sulfamoylanilino)acetamide

SMILES c1ccc(cc1)CN2c3ccccc3C(=NNC(=O)CNc4ccc(cc4)S(=O)(=O)N)C2=O

Canonical_SMILES O=C(N/N=C/1C(=O)N(c2c1cccc2)Cc1ccccc1)CNc1ccc(cc1)S(=O)(=O)N

InChI 1/C23H21N5O4S/c24-33(31,32)18-12-10-17(11-13-18)25-14-21(29)26-27-22-19-8-4-5-9-20(19)28(23(22)30)15-16-6-2-1-3-7-16/h1-13,25H,14-15H2,(H,26,29)(H2,24,31,32)/f/h26H,24H2

InChI_3D 1S/C23H21N5O4S/c24-33(31,32)18-12-10-17(11-13-18)25-14-21(29)26-27-22-19-8-4-5-9-20(19)28(23(22)30)15-16-6-2-1-3-7-16/h1-13,25H,14-15H2,(H,26,29)(H2,24,31,32)/b27-22-

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,10,11,12,13,23,22,15,17,18,14,16,21,19,20,26,27,28,24,25,30,29,31,32,33/E:(2,3)(6,7)(10,11)(12,13)(31,32)/F:m/E:m/CRV:33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d10;s11;d6;d7s8;d9s14;s10d11;s12d13;s14;s19;;s15;s21;w19;s16s20s22;;s17s23;s21s24;d20;d21;;;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s26;s26;s27;s28;/rC:3.933,5.131,0;;4.6044,4.3898,0;2.9543,4.9259,0;0,1.0058,0;.868,-.4978,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;-.3409,-4.9811,0;.0199,-3.284,0;-1.3241,-4.7721,0;-.9633,-3.075,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;.3261,-4.236,0;-1.6403,-3.8179,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;3.0028,2.268,0;1.9734,-3.7009,0;3.0028,-1.2636,0;2.6938,1.3169,0;-3.5966,-3.402,0;1.3042,-4.444,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;-2.8264,-4.5881,0;-2.4105,-2.6318,0;-2.6185,-3.61,0;4.0875,5.6066,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;.8677,-.9978,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;-.1858,-5.4564,0;.355,-2.913,0;-1.6576,-5.1446,0;-1.1164,-2.599,0;3.4783,2.1135,0;2.5273,2.4225,0;2.345,-4.0355,0;1.6019,-3.3663,0;-3.9312,-3.7736,0;-3.7511,-2.9265,0;1.4587,-4.9195,0;1.8445,-1.9027,0;

Duplicates CHEMBL5185944_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185944_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185944_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185944_t0.sdf

Formula	C₂₃H₂₁N₅O₄S
MW	463.51
InChIKey	VQTLMFWXGTZGQE-MSHHZIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.1232
PSA	142.34
MR	127.245
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.27341
PM7_Total_Energy_ev	-5395.82253
PM7_Electronic_Energy_ev	-43525.33813
PM7_Dipole_Debye	9.52748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-1.414
PM7_COSMO_Area_square_ang	461.55
PM7_COSMO_Volue_cubic_ang	518.46
PM7_Electron_Affinity_ev	1.414
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	3.5169288495696134
OPENEYE_Name	~{N}-[(~{Z})-(1-benzyl-2-oxo-indolin-3-ylidene)amino]-2-(4-sulfamoylanilino)acetamide
SMILES	c1ccc(cc1)CN2c3ccccc3C(=NNC(=O)CNc4ccc(cc4)S(=O)(=O)N)C2=O
Canonical_SMILES	O=C(N/N=C/1C(=O)N(c2c1cccc2)Cc1ccccc1)CNc1ccc(cc1)S(=O)(=O)N
InChI	1/C23H21N5O4S/c24-33(31,32)18-12-10-17(11-13-18)25-14-21(29)26-27-22-19-8-4-5-9-20(19)28(23(22)30)15-16-6-2-1-3-7-16/h1-13,25H,14-15H2,(H,26,29)(H2,24,31,32)/f/h26H,24H2
InChI_3D	1S/C23H21N5O4S/c24-33(31,32)18-12-10-17(11-13-18)25-14-21(29)26-27-22-19-8-4-5-9-20(19)28(23(22)30)15-16-6-2-1-3-7-16/h1-13,25H,14-15H2,(H,26,29)(H2,24,31,32)/b27-22-
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,10,11,12,13,23,22,15,17,18,14,16,21,19,20,26,27,28,24,25,30,29,31,32,33/E:(2,3)(6,7)(10,11)(12,13)(31,32)/F:m/E:m/CRV:33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d10;s11;d6;d7s8;d9s14;s10d11;s12d13;s14;s19;;s15;s21;w19;s16s20s22;;s17s23;s21s24;d20;d21;;;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s26;s26;s27;s28;/rC:3.933,5.131,0;;4.6044,4.3898,0;2.9543,4.9259,0;0,1.0058,0;.868,-.4978,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;-.3409,-4.9811,0;.0199,-3.284,0;-1.3241,-4.7721,0;-.9633,-3.075,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;.3261,-4.236,0;-1.6403,-3.8179,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;3.0028,2.268,0;1.9734,-3.7009,0;3.0028,-1.2636,0;2.6938,1.3169,0;-3.5966,-3.402,0;1.3042,-4.444,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;-2.8264,-4.5881,0;-2.4105,-2.6318,0;-2.6185,-3.61,0;4.0875,5.6066,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;.8677,-.9978,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;-.1858,-5.4564,0;.355,-2.913,0;-1.6576,-5.1446,0;-1.1164,-2.599,0;3.4783,2.1135,0;2.5273,2.4225,0;2.345,-4.0355,0;1.6019,-3.3663,0;-3.9312,-3.7736,0;-3.7511,-2.9265,0;1.4587,-4.9195,0;1.8445,-1.9027,0;
Duplicates	CHEMBL5185944_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185944_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185944_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185944_t0.sdf