CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194036 (2536601)

Formula C₁₆H₁₄BrClN₄O₃S

MW 457.73

InChIKey AHAABAXXWWTNCM-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 5.2259

PSA 115.46

MR 103.721

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.44528

PM7_Total_Energy_ev -4450.39693

PM7_Electronic_Energy_ev -32802.26964

PM7_Dipole_Debye 7.67223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 388.3

PM7_COSMO_Volue_cubic_ang 435.06

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -5.1745

PM7_Electronigativity_ev 5.1745

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 3.680474261168385

OPENEYE_Name 2-bromo-6-chloro-~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)pyridine-4-carboxamide

SMILES c1cc(cc2c1n(cc2S(=O)(=O)N)CC)NC(=O)c3cc(nc(c3)Br)Cl

Canonical_SMILES CCn1cc(c2c1ccc(c2)NC(=O)c1cc(Cl)nc(c1)Br)S(=O)(=O)N

InChI 1/C16H14BrClN4O3S/c1-2-22-8-13(26(19,24)25)11-7-10(3-4-12(11)22)20-16(23)9-5-14(17)21-15(18)6-9/h3-8H,2H2,1H3,(H,20,23)(H2,19,24,25)/f/h20H,19H2

InChI_3D 1S/C16H14BrClN4O3S/c1-2-22-8-13(26(19,24)25)11-7-10(3-4-12(11)22)20-16(23)9-5-14(17)21-15(18)6-9/h3-8H,2H2,1H3,(H,20,23)(H2,19,24,25)

AuxInfo 1/1/N:15,16,2,1,5,4,3,6,8,10,7,9,11,13,12,14,26,25,19,20,17,18,21,22,23,24/E:(24,25)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCNNNNOOOSClBrHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d7;s2d3;d6s7;s4;d5;s8;;s15;d12s13;s6s9s16;;s10s14;d14;;;s11s19d22d23;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s19;s19;s20;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-1.7248,-3.0025,0;-2.5945,-1.5012,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;;2.6938,-.3125,0;-2.5946,-3.5064,0;-3.4643,-2.0051,0;-.8639,-1.5013,0;3.3118,3.219,0;3.0028,2.268,0;-3.4688,-3.0102,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.8653,-.5013,0;.0029,-2,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;-2.5902,-4.5064,0;-4.3296,-1.5038,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-1.2911,-3.2513,0;-2.5945,-1.0012,0;3.7858,.5023,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.4783,2.1135,0;2.5273,2.4225,0;3.8008,-2.3186,0;2.9772,-2.5862,0;-1.2987,-.2519,0;

Duplicates CHEMBL5194036

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194036.sdf

Formula	C₁₆H₁₄BrClN₄O₃S
MW	457.73
InChIKey	AHAABAXXWWTNCM-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	5.2259
PSA	115.46
MR	103.721
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.44528
PM7_Total_Energy_ev	-4450.39693
PM7_Electronic_Energy_ev	-32802.26964
PM7_Dipole_Debye	7.67223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	388.3
PM7_COSMO_Volue_cubic_ang	435.06
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-5.1745
PM7_Electronigativity_ev	5.1745
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	3.680474261168385
OPENEYE_Name	2-bromo-6-chloro-~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)pyridine-4-carboxamide
SMILES	c1cc(cc2c1n(cc2S(=O)(=O)N)CC)NC(=O)c3cc(nc(c3)Br)Cl
Canonical_SMILES	CCn1cc(c2c1ccc(c2)NC(=O)c1cc(Cl)nc(c1)Br)S(=O)(=O)N
InChI	1/C16H14BrClN4O3S/c1-2-22-8-13(26(19,24)25)11-7-10(3-4-12(11)22)20-16(23)9-5-14(17)21-15(18)6-9/h3-8H,2H2,1H3,(H,20,23)(H2,19,24,25)/f/h20H,19H2
InChI_3D	1S/C16H14BrClN4O3S/c1-2-22-8-13(26(19,24)25)11-7-10(3-4-12(11)22)20-16(23)9-5-14(17)21-15(18)6-9/h3-8H,2H2,1H3,(H,20,23)(H2,19,24,25)
AuxInfo	1/1/N:15,16,2,1,5,4,3,6,8,10,7,9,11,13,12,14,26,25,19,20,17,18,21,22,23,24/E:(24,25)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCNNNNOOOSClBrHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d7;s2d3;d6s7;s4;d5;s8;;s15;d12s13;s6s9s16;;s10s14;d14;;;s11s19d22d23;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s19;s19;s20;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-1.7248,-3.0025,0;-2.5945,-1.5012,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;;2.6938,-.3125,0;-2.5946,-3.5064,0;-3.4643,-2.0051,0;-.8639,-1.5013,0;3.3118,3.219,0;3.0028,2.268,0;-3.4688,-3.0102,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.8653,-.5013,0;.0029,-2,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;-2.5902,-4.5064,0;-4.3296,-1.5038,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-1.2911,-3.2513,0;-2.5945,-1.0012,0;3.7858,.5023,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.4783,2.1135,0;2.5273,2.4225,0;3.8008,-2.3186,0;2.9772,-2.5862,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5194036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194036.sdf