CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08531 (8140)

Formula C₁₈H₁₃Cl₂N₅

MW 370.24

InChIKey CVYWYUAQFJMLEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.7832

PSA 55.11

MR 100.031

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.64891

PM7_Total_Energy_ev -3848.70831

PM7_Electronic_Energy_ev -28475.80355

PM7_Dipole_Debye 3.32991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 363.4

PM7_COSMO_Volue_cubic_ang 406.55

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.055700417862043

OPENEYE_Name 5-(2,3-dichlorophenyl)-~{N}-(4-pyridylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

SMILES c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)ccn3)NCc4ccncc4

Canonical_SMILES Clc1c(Cl)cccc1c1cc(NCc2ccncc2)n2c(n1)ccn2

InChI 1/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2

InChI_3D 1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,15,18,11,10,12,16,14,17,13,24,25,19,23,20,21,22/E:(4,5)(7,8)/rA:38nCCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s6;s2;s4d5;d3;d10s12;d6;;s10s15;d15;s11;s7d8;d9;s14d16;s14s17s20;s17s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s18;s23;/rC:-2.6004,-1.5043,0;-1.7351,-1.0031,0;-2.6049,-2.5043,0;-1.7286,2.0054,0;-.8611,3.5079,0;2.6938,-1.3184,0;-2.5992,2.508,0;-1.7317,4.0105,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;-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;-2.6051,3.5131,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-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;2.8483,-1.7939,0;-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 DB08531

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08531.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08531.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08531.sdf

Formula	C₁₈H₁₃Cl₂N₅
MW	370.24
InChIKey	CVYWYUAQFJMLEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.7832
PSA	55.11
MR	100.031
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.64891
PM7_Total_Energy_ev	-3848.70831
PM7_Electronic_Energy_ev	-28475.80355
PM7_Dipole_Debye	3.32991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	363.4
PM7_COSMO_Volue_cubic_ang	406.55
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.055700417862043
OPENEYE_Name	5-(2,3-dichlorophenyl)-~{N}-(4-pyridylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILES	c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)ccn3)NCc4ccncc4
Canonical_SMILES	Clc1c(Cl)cccc1c1cc(NCc2ccncc2)n2c(n1)ccn2
InChI	1/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2
InChI_3D	1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,15,18,11,10,12,16,14,17,13,24,25,19,23,20,21,22/E:(4,5)(7,8)/rA:38nCCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s6;s2;s4d5;d3;d10s12;d6;;s10s15;d15;s11;s7d8;d9;s14d16;s14s17s20;s17s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s18;s23;/rC:-2.6004,-1.5043,0;-1.7351,-1.0031,0;-2.6049,-2.5043,0;-1.7286,2.0054,0;-.8611,3.5079,0;2.6938,-1.3184,0;-2.5992,2.508,0;-1.7317,4.0105,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;-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;-2.6051,3.5131,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-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;2.8483,-1.7939,0;-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	DB08531
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08531.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08531.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08531.sdf