CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03571_t0 (3849)

Formula C₁₈H₁₃Cl₂N₇O₂

MW 430.25

InChIKey JMQTXEWNXSPEKX-LRUMQUDKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.7072

PSA 131.84

MR 108.386

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.01521

PM7_Total_Energy_ev -4811.56141

PM7_Electronic_Energy_ev -36459.10303

PM7_Dipole_Debye 3.99596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -1.757

PM7_COSMO_Area_square_ang 409.67

PM7_COSMO_Volue_cubic_ang 447.75

PM7_Electron_Affinity_ev 1.757

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 7.39

PM7_Global_Hardness_ev 3.695

PM7_Global_Softness_ev 0.2706359945872801

PM7_Chemical_Potential_ev -5.452

PM7_Electronigativity_ev 5.452

PM7_Back_Donation_Energy_ev -0.92375

PM7_Electrophilicity_ev 4.022233288227334

OPENEYE_Name 3-(5-amino-7-hydroxy-triazolo[4,5-d]pyrimidin-2-yl)-~{N}-[(3,5-dichlorophenyl)methyl]benzamide

SMILES c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)NCc4cc(cc(c4)Cl)Cl

Canonical_SMILES Clc1cc(CNC(=O)c2cccc(c2)n2nc3c(n2)nc(nc3O)N)cc(c1)Cl

InChI 1/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)/f/h22,29H,21H2

InChI_3D 1S/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)

AuxInfo 1/1/N:1,2,3,5,6,4,7,18,9,8,12,13,11,10,14,17,15,16,28,29,24,25,20,22,19,21,23,26,27/E:(4,5)(11,12)(19,20)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s6;;d3s4;s5d7;d6s7;s10;s10;;s8;s9;d10;s14d16;d14;d15s16;s11s19s21;s16;s17s18;d17;s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s24;s24;s25;s27;/rC:4.9308,-1.8789,0;5.4282,-1.0113,0;3.9256,-1.8789,0;3.9254,-.1439,0;6.9355,3.3189,0;5.4354,4.1908,0;6.9404,5.054,0;4.9306,-.1439,0;5.9355,3.3189,0;.868,-.5079,0;3.4178,-1.0114,0;7.4405,4.1821,0;5.9353,5.0628,0;.868,-1.515,0;;-.868,-1.5137,0;5.4319,.7215,0;5.4343,2.4535,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;4.9331,1.5882,0;6.4319,.7201,0;0,1,0;8.4405,4.1778,0;5.4377,5.9303,0;5.1814,-2.3115,0;5.9282,-1.0113,0;3.6769,-2.3127,0;3.6767,.2898,0;7.1843,2.8852,0;4.9354,4.1908,0;7.1929,5.4856,0;5.8669,2.2029,0;5.0016,2.7041,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.4331,1.5889,0;-.433,1.25,0;

Duplicates DB03571_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03571_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03571_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03571_t0.sdf

Formula	C₁₈H₁₃Cl₂N₇O₂
MW	430.25
InChIKey	JMQTXEWNXSPEKX-LRUMQUDKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.7072
PSA	131.84
MR	108.386
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.01521
PM7_Total_Energy_ev	-4811.56141
PM7_Electronic_Energy_ev	-36459.10303
PM7_Dipole_Debye	3.99596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-1.757
PM7_COSMO_Area_square_ang	409.67
PM7_COSMO_Volue_cubic_ang	447.75
PM7_Electron_Affinity_ev	1.757
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	7.39
PM7_Global_Hardness_ev	3.695
PM7_Global_Softness_ev	0.2706359945872801
PM7_Chemical_Potential_ev	-5.452
PM7_Electronigativity_ev	5.452
PM7_Back_Donation_Energy_ev	-0.92375
PM7_Electrophilicity_ev	4.022233288227334
OPENEYE_Name	3-(5-amino-7-hydroxy-triazolo[4,5-d]pyrimidin-2-yl)-~{N}-[(3,5-dichlorophenyl)methyl]benzamide
SMILES	c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)NCc4cc(cc(c4)Cl)Cl
Canonical_SMILES	Clc1cc(CNC(=O)c2cccc(c2)n2nc3c(n2)nc(nc3O)N)cc(c1)Cl
InChI	1/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)/f/h22,29H,21H2
InChI_3D	1S/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)
AuxInfo	1/1/N:1,2,3,5,6,4,7,18,9,8,12,13,11,10,14,17,15,16,28,29,24,25,20,22,19,21,23,26,27/E:(4,5)(11,12)(19,20)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s6;;d3s4;s5d7;d6s7;s10;s10;;s8;s9;d10;s14d16;d14;d15s16;s11s19s21;s16;s17s18;d17;s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s24;s24;s25;s27;/rC:4.9308,-1.8789,0;5.4282,-1.0113,0;3.9256,-1.8789,0;3.9254,-.1439,0;6.9355,3.3189,0;5.4354,4.1908,0;6.9404,5.054,0;4.9306,-.1439,0;5.9355,3.3189,0;.868,-.5079,0;3.4178,-1.0114,0;7.4405,4.1821,0;5.9353,5.0628,0;.868,-1.515,0;;-.868,-1.5137,0;5.4319,.7215,0;5.4343,2.4535,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;4.9331,1.5882,0;6.4319,.7201,0;0,1,0;8.4405,4.1778,0;5.4377,5.9303,0;5.1814,-2.3115,0;5.9282,-1.0113,0;3.6769,-2.3127,0;3.6767,.2898,0;7.1843,2.8852,0;4.9354,4.1908,0;7.1929,5.4856,0;5.8669,2.2029,0;5.0016,2.7041,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.4331,1.5889,0;-.433,1.25,0;
Duplicates	DB03571_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03571_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03571_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03571_t0.sdf