CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03023_p0 (3302)

Formula C₁₅H₁₇ClN₅

MW 302.79

InChIKey PBBRWFOVCUAONR-NUNCJWTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

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 3.93

logP 4.2793

PSA 72.52

MR 86.7021

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 230.7162

PM7_Total_Energy_ev -3262.07435

PM7_Electronic_Energy_ev -24378.46544

PM7_Dipole_Debye 3.54575

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.947

PM7_LUMO_Energy_ev -4.999

PM7_COSMO_Area_square_ang 310.87

PM7_COSMO_Volue_cubic_ang 355.12

PM7_Electron_Affinity_ev 4.999

PM7_Ionization_Energy_ev 12.947

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -8.973

PM7_Electronigativity_ev 8.973

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 10.13018734272773

OPENEYE_Name 1-~{tert}-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-2-ium-4-amine

SMILES c1cc(ccc1c2c3c(ncnc3N)n([nH+]2)C(C)(C)C)Cl

Canonical_SMILES Clc1ccc(cc1)c1[nH]n(c2c1c(N)ncn2)C(C)(C)C

InChI 1/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1/fC15H17ClN5/h20H,17H2/q+1

InChI_3D 1S/C15H17ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8,20H,1-3H3,(H2,17,18,19)

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,7,8,6,9,11,10,15,21,20,17,16,19,18/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNN+NClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s6s7;d6;s6;;;;s12s13s14;d5s10;s5d11;s10s15;d9s18;s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s20;/rC:1.6954,2.2087,0;3.3454,1.6725,0;2.006,3.1647,0;3.6561,2.6285,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;2.988,3.3794,0;1.8258,-.1969,0;.868,-1.515,0;;2.6755,-4.4417,0;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,1,0;3.297,4.3305,0;1.2064,2.104,0;3.6794,1.3004,0;1.6704,3.5353,0;4.1455,2.731,0;-1.3007,-1.7643,0;3.151,-4.2873,0;2.1999,-4.5962,0;2.83,-4.9173,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;2.9178,-1.0115,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB03023_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03023_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03023_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03023_p0.sdf

Formula	C₁₅H₁₇ClN₅
MW	302.79
InChIKey	PBBRWFOVCUAONR-NUNCJWTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
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	3.93
logP	4.2793
PSA	72.52
MR	86.7021
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	230.7162
PM7_Total_Energy_ev	-3262.07435
PM7_Electronic_Energy_ev	-24378.46544
PM7_Dipole_Debye	3.54575
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.947
PM7_LUMO_Energy_ev	-4.999
PM7_COSMO_Area_square_ang	310.87
PM7_COSMO_Volue_cubic_ang	355.12
PM7_Electron_Affinity_ev	4.999
PM7_Ionization_Energy_ev	12.947
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-8.973
PM7_Electronigativity_ev	8.973
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	10.13018734272773
OPENEYE_Name	1-~{tert}-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-2-ium-4-amine
SMILES	c1cc(ccc1c2c3c(ncnc3N)n([nH+]2)C(C)(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)c1[nH]n(c2c1c(N)ncn2)C(C)(C)C
InChI	1/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1/fC15H17ClN5/h20H,17H2/q+1
InChI_3D	1S/C15H17ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8,20H,1-3H3,(H2,17,18,19)
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,7,8,6,9,11,10,15,21,20,17,16,19,18/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNN+NClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s6s7;d6;s6;;;;s12s13s14;d5s10;s5d11;s10s15;d9s18;s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s20;/rC:1.6954,2.2087,0;3.3454,1.6725,0;2.006,3.1647,0;3.6561,2.6285,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;2.988,3.3794,0;1.8258,-.1969,0;.868,-1.515,0;;2.6755,-4.4417,0;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,1,0;3.297,4.3305,0;1.2064,2.104,0;3.6794,1.3004,0;1.6704,3.5353,0;4.1455,2.731,0;-1.3007,-1.7643,0;3.151,-4.2873,0;2.1999,-4.5962,0;2.83,-4.9173,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;2.9178,-1.0115,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB03023_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03023_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03023_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03023_p0.sdf