CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187210_t0 (2529106)

Formula C₁₅H₁₁BrClN₃O₂S

MW 412.69

InChIKey UOUCYILXDHBEJI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 5.3679

PSA 82.7

MR 95.0764

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.69146

PM7_Total_Energy_ev -3804.16324

PM7_Electronic_Energy_ev -26939.95947

PM7_Dipole_Debye 4.42007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 336.3

PM7_COSMO_Volue_cubic_ang 394.54

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -4.9915

PM7_Electronigativity_ev 4.9915

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.1101076332542754

OPENEYE_Name ~{N}-[(~{E})-(6-bromo-1~{H}-indol-3-yl)methyleneamino]-4-chloro-benzenesulfonamide

SMILES c1cc(cc2c1c(c[nH]2)C=NNS(=O)(=O)c3ccc(cc3)Cl)Br

Canonical_SMILES Clc1ccc(cc1)S(=O)(=O)N/N=C/c1c[nH]c2c1ccc(c2)Br

InChI 1/C15H11BrClN3O2S/c16-11-1-6-14-10(8-18-15(14)7-11)9-19-20-23(21,22)13-4-2-12(17)3-5-13/h1-9,18,20H

InChI_3D 1S/C15H11BrClN3O2S/c16-11-1-6-14-10(8-18-15(14)7-11)9-19-20-23(21,22)13-4-2-12(17)3-5-13/h1-9,18,20H/b19-9+

AuxInfo 1/0/N:6,4,5,2,3,1,7,8,15,10,14,13,12,9,11,23,22,17,16,18,19,20,21/E:(2,3)(4,5)(21,22)/CRV:23.6/rA:34nCCCCCCCCCCCCCCCNNNOOSClBrHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;d8s9;s7d9;s2d3;s4d5;s6d7;s10;w15;s8s11;s16;;;s12s18d19d20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s18;/rC:.868,-.4978,0;6.9132,-2.0934,0;6.5524,-3.7905,0;7.8964,-2.3025,0;7.5356,-3.9996,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;6.2462,-2.8385,0;8.2126,-3.2566,0;0,1.0058,0;3.0028,-1.2636,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2899,-2.4226,0;5.0601,-3.6087,0;5.476,-1.6524,0;5.268,-2.6306,0;9.1907,-3.4646,0;-.8675,1.5032,0;.8677,-.9978,0;6.758,-1.6181,0;6.2173,-4.1616,0;8.2299,-1.9299,0;7.6887,-4.4755,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;2.8483,1.7924,0;3.9553,-2.7942,0;

Duplicates CHEMBL5187210_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187210_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187210_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187210_t0.sdf

Formula	C₁₅H₁₁BrClN₃O₂S
MW	412.69
InChIKey	UOUCYILXDHBEJI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	5.3679
PSA	82.7
MR	95.0764
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.69146
PM7_Total_Energy_ev	-3804.16324
PM7_Electronic_Energy_ev	-26939.95947
PM7_Dipole_Debye	4.42007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	336.3
PM7_COSMO_Volue_cubic_ang	394.54
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-4.9915
PM7_Electronigativity_ev	4.9915
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.1101076332542754
OPENEYE_Name	~{N}-[(~{E})-(6-bromo-1~{H}-indol-3-yl)methyleneamino]-4-chloro-benzenesulfonamide
SMILES	c1cc(cc2c1c(c[nH]2)C=NNS(=O)(=O)c3ccc(cc3)Cl)Br
Canonical_SMILES	Clc1ccc(cc1)S(=O)(=O)N/N=C/c1c[nH]c2c1ccc(c2)Br
InChI	1/C15H11BrClN3O2S/c16-11-1-6-14-10(8-18-15(14)7-11)9-19-20-23(21,22)13-4-2-12(17)3-5-13/h1-9,18,20H
InChI_3D	1S/C15H11BrClN3O2S/c16-11-1-6-14-10(8-18-15(14)7-11)9-19-20-23(21,22)13-4-2-12(17)3-5-13/h1-9,18,20H/b19-9+
AuxInfo	1/0/N:6,4,5,2,3,1,7,8,15,10,14,13,12,9,11,23,22,17,16,18,19,20,21/E:(2,3)(4,5)(21,22)/CRV:23.6/rA:34nCCCCCCCCCCCCCCCNNNOOSClBrHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;d8s9;s7d9;s2d3;s4d5;s6d7;s10;w15;s8s11;s16;;;s12s18d19d20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s18;/rC:.868,-.4978,0;6.9132,-2.0934,0;6.5524,-3.7905,0;7.8964,-2.3025,0;7.5356,-3.9996,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;6.2462,-2.8385,0;8.2126,-3.2566,0;0,1.0058,0;3.0028,-1.2636,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2899,-2.4226,0;5.0601,-3.6087,0;5.476,-1.6524,0;5.268,-2.6306,0;9.1907,-3.4646,0;-.8675,1.5032,0;.8677,-.9978,0;6.758,-1.6181,0;6.2173,-4.1616,0;8.2299,-1.9299,0;7.6887,-4.4755,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;2.8483,1.7924,0;3.9553,-2.7942,0;
Duplicates	CHEMBL5187210_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187210_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187210_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187210_t0.sdf