CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04463 (4775)

Formula C₁₅H₁₇N₅O

MW 283.33

InChIKey CPLGZXQPPYRNRC-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.1173

PSA 89.85

MR 82.7524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.5398

PM7_Total_Energy_ev -3297.39873

PM7_Electronic_Energy_ev -24433.08932

PM7_Dipole_Debye 1.0793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 299.24

PM7_COSMO_Volue_cubic_ang 337.66

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 2.6728164541736827

OPENEYE_Name 3-(4-amino-1-~{tert}-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol

SMILES c1cc(cc(c1)O)c2c3c(ncnc3N)n(n2)C(C)(C)C

Canonical_SMILES Oc1cccc(c1)c1nn(c2c1c(N)ncn2)C(C)(C)C

InChI 1/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)/f/h16H2

InChI_3D 1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,7,8,6,9,11,10,15,20,17,16,18,19,21/E:(1,2,3)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s6s7;d6;s6;;;;s12s13s14;d5s10;s5d11;d9;s10s15s18;s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s20;s20;s21;/rC:2.0035,3.164,0;1.6986,2.2116,0;2.9864,3.3744,0;3.3496,1.6778,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;3.6645,2.6324,0;1.8258,-.1969,0;.868,-1.515,0;;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;4.6423,2.8417,0;1.6679,3.5346,0;1.2097,2.1069,0;3.1389,3.8506,0;3.6836,1.3057,0;-1.3007,-1.7643,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;-.433,1.25,0;.433,1.25,0;4.7962,3.3174,0;

Duplicates DB04463

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04463.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04463.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04463.sdf

Formula	C₁₅H₁₇N₅O
MW	283.33
InChIKey	CPLGZXQPPYRNRC-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.1173
PSA	89.85
MR	82.7524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.5398
PM7_Total_Energy_ev	-3297.39873
PM7_Electronic_Energy_ev	-24433.08932
PM7_Dipole_Debye	1.0793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	299.24
PM7_COSMO_Volue_cubic_ang	337.66
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	2.6728164541736827
OPENEYE_Name	3-(4-amino-1-~{tert}-butyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol
SMILES	c1cc(cc(c1)O)c2c3c(ncnc3N)n(n2)C(C)(C)C
Canonical_SMILES	Oc1cccc(c1)c1nn(c2c1c(N)ncn2)C(C)(C)C
InChI	1/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)/f/h16H2
InChI_3D	1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,7,8,6,9,11,10,15,20,17,16,18,19,21/E:(1,2,3)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s6s7;d6;s6;;;;s12s13s14;d5s10;s5d11;d9;s10s15s18;s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s20;s20;s21;/rC:2.0035,3.164,0;1.6986,2.2116,0;2.9864,3.3744,0;3.3496,1.6778,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;3.6645,2.6324,0;1.8258,-.1969,0;.868,-1.515,0;;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;4.6423,2.8417,0;1.6679,3.5346,0;1.2097,2.1069,0;3.1389,3.8506,0;3.6836,1.3057,0;-1.3007,-1.7643,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;-.433,1.25,0;.433,1.25,0;4.7962,3.3174,0;
Duplicates	DB04463
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04463.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04463.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04463.sdf