CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11836 (9557)

Formula C₁₅H₁₅N₇O

MW 309.33

InChIKey GYLDXIAOMVERTK-KARVIEMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.5422

PSA 121.67

MR 88.0108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.92036

PM7_Total_Energy_ev -3641.6423

PM7_Electronic_Energy_ev -26954.76054

PM7_Dipole_Debye 5.3746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 317.53

PM7_COSMO_Volue_cubic_ang 349.68

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.643

PM7_Electronigativity_ev 4.643

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.617465881495872

OPENEYE_Name 5-(4-amino-1-isopropyl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

SMILES c1cc2c(cc1c3c4c(ncnc4N)n(n3)C(C)C)nc(o2)N

Canonical_SMILES Nc1oc2c(n1)cc(cc2)c1nn(c2c1c(N)ncn2)C(C)C

InChI 1/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)/f/h16-17H2

InChI_3D 1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)

AuxInfo 1/1/N:13,14,1,2,3,4,15,6,7,8,5,9,11,10,12,21,22,17,16,18,19,20,23/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;s5s6;d5;s5;;;;s13s14;d4s10;s4d11;s7d12;d9;s10s15s19;s11;s12;s8s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s21;s21;s22;s22;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-3.7495,.3184,0;-1.7858,-.0928,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.4586,-.8423,0;-2.0924,.865,0;3.2858,.5023,0;-3.2733,-2.2224,0;-1.4451,-3.0333,0;-2.3592,-2.6279,0;-3.4362,-.6319,0;-3.0776,1.0669,0;2.6938,-.3125,0;-.969,-1.5029,0;-1.9538,-1.7137,0;-.9234,2.1672,0;4.2858,.5024,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-4.2389,.421,0;-3.4761,-2.6795,0;-3.0706,-1.7654,0;-3.7304,-2.0197,0;-1.6478,-3.4904,0;-1.2424,-2.5762,0;-.988,-3.236,0;-2.5619,-3.0849,0;-1.0786,2.6425,0;-.4341,2.064,0;4.5358,.9354,0;4.5358,.0694,0;

Duplicates DB11836

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11836.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11836.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11836.sdf

Formula	C₁₅H₁₅N₇O
MW	309.33
InChIKey	GYLDXIAOMVERTK-KARVIEMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.5422
PSA	121.67
MR	88.0108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.92036
PM7_Total_Energy_ev	-3641.6423
PM7_Electronic_Energy_ev	-26954.76054
PM7_Dipole_Debye	5.3746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	317.53
PM7_COSMO_Volue_cubic_ang	349.68
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.643
PM7_Electronigativity_ev	4.643
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.617465881495872
OPENEYE_Name	5-(4-amino-1-isopropyl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
SMILES	c1cc2c(cc1c3c4c(ncnc4N)n(n3)C(C)C)nc(o2)N
Canonical_SMILES	Nc1oc2c(n1)cc(cc2)c1nn(c2c1c(N)ncn2)C(C)C
InChI	1/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)/f/h16-17H2
InChI_3D	1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)
AuxInfo	1/1/N:13,14,1,2,3,4,15,6,7,8,5,9,11,10,12,21,22,17,16,18,19,20,23/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;s5s6;d5;s5;;;;s13s14;d4s10;s4d11;s7d12;d9;s10s15s19;s11;s12;s8s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s21;s21;s22;s22;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-3.7495,.3184,0;-1.7858,-.0928,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.4586,-.8423,0;-2.0924,.865,0;3.2858,.5023,0;-3.2733,-2.2224,0;-1.4451,-3.0333,0;-2.3592,-2.6279,0;-3.4362,-.6319,0;-3.0776,1.0669,0;2.6938,-.3125,0;-.969,-1.5029,0;-1.9538,-1.7137,0;-.9234,2.1672,0;4.2858,.5024,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-4.2389,.421,0;-3.4761,-2.6795,0;-3.0706,-1.7654,0;-3.7304,-2.0197,0;-1.6478,-3.4904,0;-1.2424,-2.5762,0;-.988,-3.236,0;-2.5619,-3.0849,0;-1.0786,2.6425,0;-.4341,2.064,0;4.5358,.9354,0;4.5358,.0694,0;
Duplicates	DB11836
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11836.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11836.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11836.sdf