CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12914 (10679)

Formula C₁₇H₁₂Cl₂N₆O₄

MW 435.23

InChIKey FDBYIYFVSAHJLY-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.09828

PSA 146.52

MR 104.701

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.08008

PM7_Total_Energy_ev -5079.55091

PM7_Electronic_Energy_ev -38036.75438

PM7_Dipole_Debye 3.38754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev -2.224

PM7_COSMO_Area_square_ang 401.94

PM7_COSMO_Volue_cubic_ang 451.11

PM7_Electron_Affinity_ev 2.224

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -5.933

PM7_Electronigativity_ev 5.933

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 4.7452802642221625

OPENEYE_Name 2-[3,5-dichloro-4-[(5-isopropyl-6-oxo-1~{H}-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

SMILES C(#N)c1c(=O)[nH]c(=O)n(n1)c2cc(c(c(c2)Cl)Oc3cc(c(=O)[nH]n3)C(C)C)Cl

Canonical_SMILES N#Cc1nn(c2cc(Cl)c(c(c2)Cl)Oc2n[nH]c(=O)c(c2)C(C)C)c(=O)[nH]c1=O

InChI 1/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)/f/h21,23H

InChI_3D 1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)

AuxInfo 1/1/N:15,16,2,3,8,1,17,4,10,6,7,9,11,5,13,12,14,28,29,18,21,20,22,19,23,25,24,26,27/E:(1,2)(3,4)(10,11)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNOOOOClClHHHHHHHHHHHH/rB:;;d2s3;;s2d5;d3s5;;s1;d8;s8;s9;s10;;;;s10s15s16;t1;d9;d11;s12s14;s13s20;s4s14s19;d12;d13;d14;s5s11;s6;s7;s2;s3;s8;s15;s15;s15;s16;s16;s16;s17;s21;s22;/rC:6.103,4.4774,0;4.3346,.4876,0;3.4735,1.994,0;4.3418,1.4876,0;2.5994,.4952,0;3.4678,-.0112,0;2.5979,1.5003,0;;6.0913,3.4775,0;-.8674,.4976,0;.8674,.4976,0;6.9574,2.9673,0;-.8674,1.5027,0;6.0768,1.4724,0;-2.8829,.4858,0;-3.2471,-.8807,0;-2.3817,-.3795,0;6.1147,5.4774,0;5.2135,2.9877,0;.8674,1.5027,0;6.9458,1.9674,0;0,2.0102,0;5.2107,1.9826,0;7.8285,3.4585,0;-1.7349,2.0002,0;6.0695,.4724,0;1.7327,-.0036,0;3.4649,-1.0112,0;1.734,2.0041,0;4.7665,.2357,0;3.4771,2.494,0;0,-.5,0;-3.3156,.2352,0;-2.4503,.7364,0;-3.1335,.9185,0;-3.4977,-.448,0;-2.9965,-1.3134,0;-3.6797,-1.1313,0;-2.1311,-.8122,0;7.3766,1.7136,0;0,2.5102,0;

Duplicates DB12914

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12914.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12914.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12914.sdf

Formula	C₁₇H₁₂Cl₂N₆O₄
MW	435.23
InChIKey	FDBYIYFVSAHJLY-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.09828
PSA	146.52
MR	104.701
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.08008
PM7_Total_Energy_ev	-5079.55091
PM7_Electronic_Energy_ev	-38036.75438
PM7_Dipole_Debye	3.38754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	-2.224
PM7_COSMO_Area_square_ang	401.94
PM7_COSMO_Volue_cubic_ang	451.11
PM7_Electron_Affinity_ev	2.224
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-5.933
PM7_Electronigativity_ev	5.933
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	4.7452802642221625
OPENEYE_Name	2-[3,5-dichloro-4-[(5-isopropyl-6-oxo-1~{H}-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILES	C(#N)c1c(=O)[nH]c(=O)n(n1)c2cc(c(c(c2)Cl)Oc3cc(c(=O)[nH]n3)C(C)C)Cl
Canonical_SMILES	N#Cc1nn(c2cc(Cl)c(c(c2)Cl)Oc2n[nH]c(=O)c(c2)C(C)C)c(=O)[nH]c1=O
InChI	1/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)/f/h21,23H
InChI_3D	1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)
AuxInfo	1/1/N:15,16,2,3,8,1,17,4,10,6,7,9,11,5,13,12,14,28,29,18,21,20,22,19,23,25,24,26,27/E:(1,2)(3,4)(10,11)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNOOOOClClHHHHHHHHHHHH/rB:;;d2s3;;s2d5;d3s5;;s1;d8;s8;s9;s10;;;;s10s15s16;t1;d9;d11;s12s14;s13s20;s4s14s19;d12;d13;d14;s5s11;s6;s7;s2;s3;s8;s15;s15;s15;s16;s16;s16;s17;s21;s22;/rC:6.103,4.4774,0;4.3346,.4876,0;3.4735,1.994,0;4.3418,1.4876,0;2.5994,.4952,0;3.4678,-.0112,0;2.5979,1.5003,0;;6.0913,3.4775,0;-.8674,.4976,0;.8674,.4976,0;6.9574,2.9673,0;-.8674,1.5027,0;6.0768,1.4724,0;-2.8829,.4858,0;-3.2471,-.8807,0;-2.3817,-.3795,0;6.1147,5.4774,0;5.2135,2.9877,0;.8674,1.5027,0;6.9458,1.9674,0;0,2.0102,0;5.2107,1.9826,0;7.8285,3.4585,0;-1.7349,2.0002,0;6.0695,.4724,0;1.7327,-.0036,0;3.4649,-1.0112,0;1.734,2.0041,0;4.7665,.2357,0;3.4771,2.494,0;0,-.5,0;-3.3156,.2352,0;-2.4503,.7364,0;-3.1335,.9185,0;-3.4977,-.448,0;-2.9965,-1.3134,0;-3.6797,-1.1313,0;-2.1311,-.8122,0;7.3766,1.7136,0;0,2.5102,0;
Duplicates	DB12914
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12914.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12914.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12914.sdf