CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04607_p0 (4916)

Formula C₂₀H₁₄Cl₂N₄O₃S

MW 461.32

InChIKey UQAWGIKJINAKIZ-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

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 3.44

logP 6.1172

PSA 114.94

MR 115.625

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.8135

PM7_Total_Energy_ev -4985.07206

PM7_Electronic_Energy_ev -37608.96462

PM7_Dipole_Debye 6.00397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 419.54

PM7_COSMO_Volue_cubic_ang 481.35

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 3.372117778850131

OPENEYE_Name 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide

SMILES c1cc(c(c(c1)Cl)C(=O)c2ccc3nc(cn3c2)Nc4ccc(cc4)S(=O)(=O)N)Cl

Canonical_SMILES Clc1cccc(c1C(=O)c1ccc2n(c1)cc(n2)Nc1ccc(cc1)S(=O)(=O)N)Cl

InChI 1/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)/f/h23H2

InChI_3D 1S/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)

AuxInfo 1/1/N:1,6,7,17,2,3,4,5,16,18,8,19,10,11,12,13,14,15,9,20,29,30,23,24,21,22,25,26,27,28/E:(2,3)(5,6)(7,8)(15,16)(21,22)(28,29)/F:m/E:m/CRV:30.6/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOOSClClHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;s4d5;s6d9;d7s9;d8;;s15;d16;;s17d18;s9s19;s14d15;s8s15s18;;s10s14;d20;;;s11s23d26d27;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s23;s23;s24;/rC:-.8874,5.2584,0;4.2834,-1.2284,0;5.7859,-.3608,0;4.786,-2.0989,0;6.2885,-1.2313,0;-1.749,4.7508,0;-.0139,4.7609,0;2.6938,1.3168,0;-.8726,3.2533,0;4.7859,-.3637,0;5.7912,-2.1047,0;-1.746,3.7508,0;-.0021,3.7558,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-.8675,1.5033,0;2.6938,-.3126,0;1.736,1.0058,0;6.7913,-3.8367,0;4.2858,.5023,0;-1.732,1.0008,0;5.4252,-3.4708,0;7.1572,-2.4707,0;6.2912,-2.9707,0;-2.6098,3.2469,0;.8669,3.2609,0;-.891,5.7584,0;3.7834,-1.2277,0;6.0352,.0726,0;4.5348,-2.5312,0;6.7885,-1.2298,0;-2.1835,4.9982,0;.4169,5.0147,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;6.5413,-4.2698,0;7.2913,-3.8367,0;4.5358,.9353,0;

Duplicates DB04607_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04607_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04607_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04607_p0.sdf

Formula	C₂₀H₁₄Cl₂N₄O₃S
MW	461.32
InChIKey	UQAWGIKJINAKIZ-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
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	3.44
logP	6.1172
PSA	114.94
MR	115.625
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.8135
PM7_Total_Energy_ev	-4985.07206
PM7_Electronic_Energy_ev	-37608.96462
PM7_Dipole_Debye	6.00397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	419.54
PM7_COSMO_Volue_cubic_ang	481.35
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	3.372117778850131
OPENEYE_Name	4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(c(c(c1)Cl)C(=O)c2ccc3nc(cn3c2)Nc4ccc(cc4)S(=O)(=O)N)Cl
Canonical_SMILES	Clc1cccc(c1C(=O)c1ccc2n(c1)cc(n2)Nc1ccc(cc1)S(=O)(=O)N)Cl
InChI	1/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)/f/h23H2
InChI_3D	1S/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)
AuxInfo	1/1/N:1,6,7,17,2,3,4,5,16,18,8,19,10,11,12,13,14,15,9,20,29,30,23,24,21,22,25,26,27,28/E:(2,3)(5,6)(7,8)(15,16)(21,22)(28,29)/F:m/E:m/CRV:30.6/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOOSClClHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;s4d5;s6d9;d7s9;d8;;s15;d16;;s17d18;s9s19;s14d15;s8s15s18;;s10s14;d20;;;s11s23d26d27;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s23;s23;s24;/rC:-.8874,5.2584,0;4.2834,-1.2284,0;5.7859,-.3608,0;4.786,-2.0989,0;6.2885,-1.2313,0;-1.749,4.7508,0;-.0139,4.7609,0;2.6938,1.3168,0;-.8726,3.2533,0;4.7859,-.3637,0;5.7912,-2.1047,0;-1.746,3.7508,0;-.0021,3.7558,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-.8675,1.5033,0;2.6938,-.3126,0;1.736,1.0058,0;6.7913,-3.8367,0;4.2858,.5023,0;-1.732,1.0008,0;5.4252,-3.4708,0;7.1572,-2.4707,0;6.2912,-2.9707,0;-2.6098,3.2469,0;.8669,3.2609,0;-.891,5.7584,0;3.7834,-1.2277,0;6.0352,.0726,0;4.5348,-2.5312,0;6.7885,-1.2298,0;-2.1835,4.9982,0;.4169,5.0147,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;6.5413,-4.2698,0;7.2913,-3.8367,0;4.5358,.9353,0;
Duplicates	DB04607_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04607_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04607_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04607_p0.sdf