CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185944_t1 (2527767)

Formula C₂₃H₂₁N₅O₄S

MW 463.51

InChIKey MUQULHQLJRNWIW-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 5.6191

PSA 147.52

MR 124.918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.29806

PM7_Total_Energy_ev -5394.4747

PM7_Electronic_Energy_ev -43576.3861

PM7_Dipole_Debye 12.46267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 463.4

PM7_COSMO_Volue_cubic_ang 522.58

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.155

PM7_Global_Hardness_ev 3.5775

PM7_Global_Softness_ev 0.27952480782669464

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -0.894375

PM7_Electrophilicity_ev 3.4003572676450036

OPENEYE_Name (~{N}~{E})-~{N}-(1-benzyl-2-hydroxy-indol-3-yl)imino-2-(4-sulfamoylanilino)acetamide

SMILES c1ccc(cc1)Cn2c3ccccc3c(c2O)N=NC(=O)CNc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES O=C(CNc1ccc(cc1)S(=O)(=O)N)/N=N/c1c(O)n(c2c1cccc2)Cc1ccccc1

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/h1-13,25,30H,14-15H2,(H2,24,31,32)/f/h24H2

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/h1-13,25,30H,14-15H2,(H2,24,31,32)/b27-26+

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;d19;;s15;s21;s19;s16s20s22;;s17s23;s21w24;s20;d21;;;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s26;s26;s27;s29;/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;4.5358,.9354,0;

Duplicates CHEMBL5185944_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185944_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185944_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185944_t1.sdf

Formula	C₂₃H₂₁N₅O₄S
MW	463.51
InChIKey	MUQULHQLJRNWIW-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	5.6191
PSA	147.52
MR	124.918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.29806
PM7_Total_Energy_ev	-5394.4747
PM7_Electronic_Energy_ev	-43576.3861
PM7_Dipole_Debye	12.46267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	463.4
PM7_COSMO_Volue_cubic_ang	522.58
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.155
PM7_Global_Hardness_ev	3.5775
PM7_Global_Softness_ev	0.27952480782669464
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-0.894375
PM7_Electrophilicity_ev	3.4003572676450036
OPENEYE_Name	(~{N}~{E})-~{N}-(1-benzyl-2-hydroxy-indol-3-yl)imino-2-(4-sulfamoylanilino)acetamide
SMILES	c1ccc(cc1)Cn2c3ccccc3c(c2O)N=NC(=O)CNc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	O=C(CNc1ccc(cc1)S(=O)(=O)N)/N=N/c1c(O)n(c2c1cccc2)Cc1ccccc1
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/h1-13,25,30H,14-15H2,(H2,24,31,32)/f/h24H2
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/h1-13,25,30H,14-15H2,(H2,24,31,32)/b27-26+
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;d19;;s15;s21;s19;s16s20s22;;s17s23;s21w24;s20;d21;;;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s26;s26;s27;s29;/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;4.5358,.9354,0;
Duplicates	CHEMBL5185944_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185944_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185944_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185944_t1.sdf