CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07065 (6418)

Formula C₁₉H₁₂Cl₂N₆S

MW 427.31

InChIKey AHPKUZJCNHGFQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 5.35638

PSA 104.2

MR 111.501

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.39843

PM7_Total_Energy_ev -4320.51629

PM7_Electronic_Energy_ev -33514.25607

PM7_Dipole_Debye 6.36281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 404.48

PM7_COSMO_Volue_cubic_ang 461.59

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 3.2558051779288286

OPENEYE_Name [5-(2,3-dichlorophenyl)-7-(4-pyridylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate

SMILES C(#N)Sc1cnn2c1nc(cc2NCc3ccncc3)c4cccc(c4Cl)Cl

Canonical_SMILES N#CSc1cnn2c1nc(cc2NCc1ccncc1)c1cccc(c1Cl)Cl

InChI 1/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2

InChI_3D 1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2

AuxInfo 1/0/N:2,3,4,5,6,7,8,16,19,9,1,11,10,13,17,12,18,14,15,27,28,20,21,25,22,23,24,26/E:(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCNNNNNNSClClHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;s3;s5d6;s9;d4;d10s13;d12;;s10s16;d16;s11;t1;s7d8;d9;s15d17;s15s18s22;s18s19;s1s12;s13;s14;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s25;/rC:2.3336,-3.0126,0;-2.6004,-1.5043,0;-1.7351,-1.0031,0;-2.6049,-2.5043,0;-1.7286,2.0054,0;-.8611,3.5079,0;-2.5992,2.508,0;-1.7317,4.0105,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;2.6938,-1.3184,0;-1.7351,-3.0082,0;-.8609,-2.5121,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;.002,2.0079,0;1.6644,-3.7557,0;-2.6051,3.5131,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;3.0028,-2.2695,0;-1.7396,-4.0082,0;.0043,-3.0135,0;-3.0331,-1.2536,0;-1.735,-.5031,0;-3.0387,-2.753,0;-1.7279,1.5054,0;-.4278,3.7573,0;-3.0314,2.2567,0;-1.7302,4.5105,0;3.7858,-.5036,0;-.4337,.2487,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;

Duplicates DB07065

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07065.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07065.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07065.sdf

Formula	C₁₉H₁₂Cl₂N₆S
MW	427.31
InChIKey	AHPKUZJCNHGFQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	5.35638
PSA	104.2
MR	111.501
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.39843
PM7_Total_Energy_ev	-4320.51629
PM7_Electronic_Energy_ev	-33514.25607
PM7_Dipole_Debye	6.36281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	404.48
PM7_COSMO_Volue_cubic_ang	461.59
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	3.2558051779288286
OPENEYE_Name	[5-(2,3-dichlorophenyl)-7-(4-pyridylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl] thiocyanate
SMILES	C(#N)Sc1cnn2c1nc(cc2NCc3ccncc3)c4cccc(c4Cl)Cl
Canonical_SMILES	N#CSc1cnn2c1nc(cc2NCc1ccncc1)c1cccc(c1Cl)Cl
InChI	1/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
InChI_3D	1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
AuxInfo	1/0/N:2,3,4,5,6,7,8,16,19,9,1,11,10,13,17,12,18,14,15,27,28,20,21,25,22,23,24,26/E:(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCNNNNNNSClClHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;s3;s5d6;s9;d4;d10s13;d12;;s10s16;d16;s11;t1;s7d8;d9;s15d17;s15s18s22;s18s19;s1s12;s13;s14;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s25;/rC:2.3336,-3.0126,0;-2.6004,-1.5043,0;-1.7351,-1.0031,0;-2.6049,-2.5043,0;-1.7286,2.0054,0;-.8611,3.5079,0;-2.5992,2.508,0;-1.7317,4.0105,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;2.6938,-1.3184,0;-1.7351,-3.0082,0;-.8609,-2.5121,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;.002,2.0079,0;1.6644,-3.7557,0;-2.6051,3.5131,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;3.0028,-2.2695,0;-1.7396,-4.0082,0;.0043,-3.0135,0;-3.0331,-1.2536,0;-1.735,-.5031,0;-3.0387,-2.753,0;-1.7279,1.5054,0;-.4278,3.7573,0;-3.0314,2.2567,0;-1.7302,4.5105,0;3.7858,-.5036,0;-.4337,.2487,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;
Duplicates	DB07065
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07065.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07065.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07065.sdf