CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07138 (6516)

Formula C₁₉H₉Cl₂F₂N₃OS

MW 436.27

InChIKey VEPKQEUBKLEPRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.07

logP 5.4927

PSA 72.56

MR 105.194

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.49455

PM7_Total_Energy_ev -4948.78866

PM7_Electronic_Energy_ev -35831.95362

PM7_Dipole_Debye 7.84034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -1.676

PM7_COSMO_Area_square_ang 371.25

PM7_COSMO_Volue_cubic_ang 445.81

PM7_Electron_Affinity_ev 1.676

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -5.405

PM7_Electronigativity_ev 5.405

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 3.917139313488871

OPENEYE_Name 5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanyl-pyrimido[1,6-b]pyridazin-6-one

SMILES c1cc(c(c(c1)Cl)c2c3ccc(nn3cnc2=O)Sc4ccc(cc4F)F)Cl

Canonical_SMILES Fc1ccc(c(c1)F)Sc1ccc2n(n1)cnc(=O)c2c1c(Cl)cccc1Cl

InChI 1/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H

InChI_3D 1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H

AuxInfo 1/0/N:1,4,5,2,13,3,14,6,15,8,11,12,9,17,10,18,7,16,19,27,28,24,25,20,21,22,23,26/E:(2,3)(11,12)(20,21)/rA:37nCCCCCCCCCCCCCCCCCCCNNNOFFSClClHHHHHHHHH/rB:;d2;d1;s1;;;s2d6;s6;s3d9;s4d7;d5s7;;d13;;s7;s13d16;s14;s16;d15s19;d18;s15s17s21;d19;s8;s9;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;/rC:2.5822,4.2618,0;.0058,-4.0186,0;.0043,-3.0134,0;1.7205,3.7544,0;3.4556,3.7641,0;-1.7292,-4.0211,0;2.5965,2.2567,0;-.861,-4.5173,0;-1.7307,-3.0159,0;-.8639,-2.5069,0;1.7232,2.7544,0;3.4671,2.759,0;.8679,.5078,0;;2.6038,-1.5046,0;2.6012,.5067,0;1.7358,0,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;.8679,-1.5035,0;1.7371,-1.0057,0;4.3394,.5024,0;-.8596,-5.5173,0;-2.5989,-2.5197,0;-.8653,-1.5069,0;.8593,2.2508,0;4.336,2.2639,0;2.5787,4.7618,0;.4388,-4.2686,0;.4377,-2.7641,0;1.2861,4.002,0;3.8864,4.0178,0;-2.1615,-4.2723,0;.8679,1.0078,0;-.4337,.2487,0;2.6037,-2.0046,0;

Duplicates DB07138

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07138.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07138.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07138.sdf

Formula	C₁₉H₉Cl₂F₂N₃OS
MW	436.27
InChIKey	VEPKQEUBKLEPRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.07
logP	5.4927
PSA	72.56
MR	105.194
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.49455
PM7_Total_Energy_ev	-4948.78866
PM7_Electronic_Energy_ev	-35831.95362
PM7_Dipole_Debye	7.84034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-1.676
PM7_COSMO_Area_square_ang	371.25
PM7_COSMO_Volue_cubic_ang	445.81
PM7_Electron_Affinity_ev	1.676
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-5.405
PM7_Electronigativity_ev	5.405
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	3.917139313488871
OPENEYE_Name	5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanyl-pyrimido[1,6-b]pyridazin-6-one
SMILES	c1cc(c(c(c1)Cl)c2c3ccc(nn3cnc2=O)Sc4ccc(cc4F)F)Cl
Canonical_SMILES	Fc1ccc(c(c1)F)Sc1ccc2n(n1)cnc(=O)c2c1c(Cl)cccc1Cl
InChI	1/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
InChI_3D	1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
AuxInfo	1/0/N:1,4,5,2,13,3,14,6,15,8,11,12,9,17,10,18,7,16,19,27,28,24,25,20,21,22,23,26/E:(2,3)(11,12)(20,21)/rA:37nCCCCCCCCCCCCCCCCCCCNNNOFFSClClHHHHHHHHH/rB:;d2;d1;s1;;;s2d6;s6;s3d9;s4d7;d5s7;;d13;;s7;s13d16;s14;s16;d15s19;d18;s15s17s21;d19;s8;s9;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;/rC:2.5822,4.2618,0;.0058,-4.0186,0;.0043,-3.0134,0;1.7205,3.7544,0;3.4556,3.7641,0;-1.7292,-4.0211,0;2.5965,2.2567,0;-.861,-4.5173,0;-1.7307,-3.0159,0;-.8639,-2.5069,0;1.7232,2.7544,0;3.4671,2.759,0;.8679,.5078,0;;2.6038,-1.5046,0;2.6012,.5067,0;1.7358,0,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;.8679,-1.5035,0;1.7371,-1.0057,0;4.3394,.5024,0;-.8596,-5.5173,0;-2.5989,-2.5197,0;-.8653,-1.5069,0;.8593,2.2508,0;4.336,2.2639,0;2.5787,4.7618,0;.4388,-4.2686,0;.4377,-2.7641,0;1.2861,4.002,0;3.8864,4.0178,0;-2.1615,-4.2723,0;.8679,1.0078,0;-.4337,.2487,0;2.6037,-2.0046,0;
Duplicates	DB07138
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07138.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07138.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07138.sdf