CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07335 (6761)

Formula C₁₄H₁₅N₅O

MW 269.31

InChIKey MWYBBCLGEHZSCP-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

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 1.71

logP 2.9432

PSA 89.85

MR 78.0624

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.84312

PM7_Total_Energy_ev -3147.36713

PM7_Electronic_Energy_ev -22255.97519

PM7_Dipole_Debye 1.33849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 288.71

PM7_COSMO_Volue_cubic_ang 317.79

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 2.7171428871801035

OPENEYE_Name 3-(4-amino-1-isopropyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol

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

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

InChI 1/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)/f/h15H2

InChI_3D 1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)

AuxInfo 1/1/N:12,13,1,2,3,4,5,14,7,8,6,9,11,10,19,16,15,17,18,20/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s6s7;d6;s6;;;s12s13;d5s10;s5d11;d9;s10s14s17;s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s19;s19;s20;/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;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;1.9682,-3.8829,0;2.9193,-3.574,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;4.7962,3.3174,0;

Duplicates DB07335

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07335.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07335.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07335.sdf

Formula	C₁₄H₁₅N₅O
MW	269.31
InChIKey	MWYBBCLGEHZSCP-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
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	1.71
logP	2.9432
PSA	89.85
MR	78.0624
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.84312
PM7_Total_Energy_ev	-3147.36713
PM7_Electronic_Energy_ev	-22255.97519
PM7_Dipole_Debye	1.33849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	288.71
PM7_COSMO_Volue_cubic_ang	317.79
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	2.7171428871801035
OPENEYE_Name	3-(4-amino-1-isopropyl-pyrazolo[3,4-d]pyrimidin-3-yl)phenol
SMILES	c1cc(cc(c1)O)c2c3c(ncnc3N)n(n2)C(C)C
Canonical_SMILES	Oc1cccc(c1)c1nn(c2c1c(N)ncn2)C(C)C
InChI	1/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)/f/h15H2
InChI_3D	1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)
AuxInfo	1/1/N:12,13,1,2,3,4,5,14,7,8,6,9,11,10,19,16,15,17,18,20/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;s6s7;d6;s6;;;s12s13;d5s10;s5d11;d9;s10s14s17;s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s19;s19;s20;/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;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;1.9682,-3.8829,0;2.9193,-3.574,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;4.7962,3.3174,0;
Duplicates	DB07335
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07335.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07335.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07335.sdf