CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08787 (8420)

Formula C₁₆H₁₁Cl₂N₅

MW 344.2

InChIKey UNJMNJFPEVJCQK-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 6.0292

PSA 76.52

MR 92.5104

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.76786

PM7_Total_Energy_ev -3576.06809

PM7_Electronic_Energy_ev -25834.8667

PM7_Dipole_Debye 1.55409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 328.12

PM7_COSMO_Volue_cubic_ang 376.96

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 3.1845887861834106

OPENEYE_Name 4-(2,4-dichlorophenyl)-5-[(~{E})-phenylazo]pyrimidin-2-amine

SMILES c1ccc(cc1)N=Nc2cnc(nc2c3ccc(cc3Cl)Cl)N

Canonical_SMILES Clc1ccc(c(c1)Cl)c1nc(N)ncc1/N=N/c1ccccc1

InChI 1/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+

AuxInfo 1/1/N:1,2,3,5,6,7,4,8,9,13,11,10,14,12,15,16,22,23,21,17,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d5s6;d9;s7d8;s8d10;s10s12;;s9d16;d15s16;s11;s12w19;s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;/rC:-4.337,-1.5112,0;-3.4718,-2.0125,0;-4.3413,-.5112,0;1.7394,-1.9976,0;-2.6019,-1.5087,0;-3.4715,-.0074,0;1.7395,-2.9977,0;.0043,-3.0027,0;0,1.0051,0;.8674,-1.4976,0;-2.5974,-.5036,0;;.8763,-3.5027,0;-.0046,-1.9976,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;-.8653,-.5012,0;3.2529,1.8757,0;.8807,-4.5027,0;-.8721,-1.5002,0;-4.7697,-1.7618,0;-3.4718,-2.5125,0;-4.7751,-.2624,0;2.172,-1.747,0;-2.1693,-1.7594,0;-3.4737,.4926,0;2.1732,-3.2464,0;-.4272,-3.2553,0;-.4337,1.2538,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB08787

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08787.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08787.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08787.sdf

Formula	C₁₆H₁₁Cl₂N₅
MW	344.2
InChIKey	UNJMNJFPEVJCQK-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	6.0292
PSA	76.52
MR	92.5104
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.76786
PM7_Total_Energy_ev	-3576.06809
PM7_Electronic_Energy_ev	-25834.8667
PM7_Dipole_Debye	1.55409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	328.12
PM7_COSMO_Volue_cubic_ang	376.96
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	3.1845887861834106
OPENEYE_Name	4-(2,4-dichlorophenyl)-5-[(~{E})-phenylazo]pyrimidin-2-amine
SMILES	c1ccc(cc1)N=Nc2cnc(nc2c3ccc(cc3Cl)Cl)N
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1nc(N)ncc1/N=N/c1ccccc1
InChI	1/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+
AuxInfo	1/1/N:1,2,3,5,6,7,4,8,9,13,11,10,14,12,15,16,22,23,21,17,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d5s6;d9;s7d8;s8d10;s10s12;;s9d16;d15s16;s11;s12w19;s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;/rC:-4.337,-1.5112,0;-3.4718,-2.0125,0;-4.3413,-.5112,0;1.7394,-1.9976,0;-2.6019,-1.5087,0;-3.4715,-.0074,0;1.7395,-2.9977,0;.0043,-3.0027,0;0,1.0051,0;.8674,-1.4976,0;-2.5974,-.5036,0;;.8763,-3.5027,0;-.0046,-1.9976,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;-.8653,-.5012,0;3.2529,1.8757,0;.8807,-4.5027,0;-.8721,-1.5002,0;-4.7697,-1.7618,0;-3.4718,-2.5125,0;-4.7751,-.2624,0;2.172,-1.747,0;-2.1693,-1.7594,0;-3.4737,.4926,0;2.1732,-3.2464,0;-.4272,-3.2553,0;-.4337,1.2538,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB08787
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08787.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08787.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08787.sdf