CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07698 (7176)

Formula C₁₈H₁₄ClN₅

MW 335.8

InChIKey JDNMRPIWJIDDAY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 5.0297

PSA 68.24

MR 97.3811

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.19301

PM7_Total_Energy_ev -3595.78418

PM7_Electronic_Energy_ev -27304.38347

PM7_Dipole_Debye 6.19937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.028

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 329.69

PM7_COSMO_Volue_cubic_ang 380.92

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.028

PM7_Energy_Gap_ev 7.133

PM7_Global_Hardness_ev 3.5665

PM7_Global_Softness_ev 0.28038693396887704

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -0.891625

PM7_Electrophilicity_ev 2.79054847189121

OPENEYE_Name 3-(3-aminophenyl)-~{N}-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

SMILES c1cc(cc(c1)N)c2cnn3c2nc(cc3)Nc4cccc(c4)Cl

Canonical_SMILES Clc1cccc(c1)Nc1ccn2c(n1)c(cn2)c1cccc(c1)N

InChI 1/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)/f/h22H

InChI_3D 1S/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,6,4,5,16,17,7,8,9,10,14,12,13,11,18,15,24,22,19,23,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3d7;s9s10;d4s7;s5d8;d6s8;d11;;d16;s16;d9;s15d18;s15s17s19;s12;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s22;s22;s23;/rC:4.2938,-3.4286,0;.0079,-4.0071,0;3.9806,-2.4789,0;3.6222,-4.1766,0;.0021,-3.0071,0;-.8612,-4.5122,0;2.3312,-3.0174,0;-1.733,-3.0121,0;3.2858,-.5036,0;3.0028,-2.2695,0;2.6938,-1.3184,0;2.6375,-3.9748,0;-.8639,-2.507,0;-1.7361,-4.0172,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;1.9694,-4.7188,0;-.8653,-1.507,0;-2.6007,-4.5197,0;4.7831,-3.5312,0;.4419,-4.2552,0;4.3147,-2.1068,0;3.7788,-4.6514,0;.4344,-2.7558,0;-.8583,-5.0122,0;1.8423,-2.9127,0;-2.166,-2.7621,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;2.1246,-5.1942,0;1.4802,-4.6156,0;-1.2987,-1.2576,0;

Duplicates DB07698

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07698.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07698.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07698.sdf

Formula	C₁₈H₁₄ClN₅
MW	335.8
InChIKey	JDNMRPIWJIDDAY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	5.0297
PSA	68.24
MR	97.3811
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.19301
PM7_Total_Energy_ev	-3595.78418
PM7_Electronic_Energy_ev	-27304.38347
PM7_Dipole_Debye	6.19937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.028
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	329.69
PM7_COSMO_Volue_cubic_ang	380.92
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.028
PM7_Energy_Gap_ev	7.133
PM7_Global_Hardness_ev	3.5665
PM7_Global_Softness_ev	0.28038693396887704
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-0.891625
PM7_Electrophilicity_ev	2.79054847189121
OPENEYE_Name	3-(3-aminophenyl)-~{N}-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILES	c1cc(cc(c1)N)c2cnn3c2nc(cc3)Nc4cccc(c4)Cl
Canonical_SMILES	Clc1cccc(c1)Nc1ccn2c(n1)c(cn2)c1cccc(c1)N
InChI	1/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)/f/h22H
InChI_3D	1S/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,6,4,5,16,17,7,8,9,10,14,12,13,11,18,15,24,22,19,23,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3d7;s9s10;d4s7;s5d8;d6s8;d11;;d16;s16;d9;s15d18;s15s17s19;s12;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s22;s22;s23;/rC:4.2938,-3.4286,0;.0079,-4.0071,0;3.9806,-2.4789,0;3.6222,-4.1766,0;.0021,-3.0071,0;-.8612,-4.5122,0;2.3312,-3.0174,0;-1.733,-3.0121,0;3.2858,-.5036,0;3.0028,-2.2695,0;2.6938,-1.3184,0;2.6375,-3.9748,0;-.8639,-2.507,0;-1.7361,-4.0172,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;1.9694,-4.7188,0;-.8653,-1.507,0;-2.6007,-4.5197,0;4.7831,-3.5312,0;.4419,-4.2552,0;4.3147,-2.1068,0;3.7788,-4.6514,0;.4344,-2.7558,0;-.8583,-5.0122,0;1.8423,-2.9127,0;-2.166,-2.7621,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;2.1246,-5.1942,0;1.4802,-4.6156,0;-1.2987,-1.2576,0;
Duplicates	DB07698
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07698.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07698.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07698.sdf