CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101552 (1640)

Formula C₁₅H₁₇N₅O

MW 283.33

InChIKey ZMLXUURZINLKCX-YDDJAZEHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.867

PSA 86.72

MR 82.0794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.79838

PM7_Total_Energy_ev -3296.76345

PM7_Electronic_Energy_ev -23357.80392

PM7_Dipole_Debye 6.58496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 313.7

PM7_COSMO_Volue_cubic_ang 338.95

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 2.5429711764705885

OPENEYE_Name 2-[[(3-isopropyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-yl)amino]methyl]phenol

SMILES c1ccc(c(c1)CNc2c3c(c(n[nH]3)C(C)C)ncn2)O

Canonical_SMILES Oc1ccccc1CNc1ncnc2c1[nH]nc2C(C)C

InChI 1/C15H17N5O/c1-9(2)12-13-14(20-19-12)15(18-8-17-13)16-7-10-5-3-4-6-11(10)21/h3-6,8-9,21H,7H2,1-2H3,(H,19,20)(H,16,17,18)/f/h16,20H

InChI_3D 1S/C15H17N5O/c1-9(2)12-13-14(20-19-12)15(18-8-17-13)16-7-10-5-3-4-6-11(10)21/h3-6,8-9,21H,7H2,1-2H3,(H,19,20)(H,16,17,18)

AuxInfo 1/1/N:12,13,1,2,3,4,14,5,15,6,9,10,7,8,11,20,16,17,18,19,21/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d7;d4s6;s7;s8;;;s6;s10s12s13;d5s7;s5d11;d10;s8s18;s11s14;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;s20;s21;/rC:-3.4672,1.9948,0;-3.473,2.9948,0;-2.6011,1.4948,0;-2.604,3.5,0;-.868,-1.5137,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-1.7291,3.0051,0;1.8258,-1.8263,0;;3.0858,-2.4684,0;1.1837,-3.0863,0;-.866,1.5,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;-.8645,3.5077,0;-3.8994,1.7435,0;-3.9071,3.2429,0;-2.6003,.9948,0;-2.6069,4,0;-1.3007,-1.7643,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;-.866,4.0077,0;

Duplicates CHEMBL101552

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101552.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101552.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101552.sdf

Formula	C₁₅H₁₇N₅O
MW	283.33
InChIKey	ZMLXUURZINLKCX-YDDJAZEHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.867
PSA	86.72
MR	82.0794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.79838
PM7_Total_Energy_ev	-3296.76345
PM7_Electronic_Energy_ev	-23357.80392
PM7_Dipole_Debye	6.58496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	313.7
PM7_COSMO_Volue_cubic_ang	338.95
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	2.5429711764705885
OPENEYE_Name	2-[[(3-isopropyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-yl)amino]methyl]phenol
SMILES	c1ccc(c(c1)CNc2c3c(c(n[nH]3)C(C)C)ncn2)O
Canonical_SMILES	Oc1ccccc1CNc1ncnc2c1[nH]nc2C(C)C
InChI	1/C15H17N5O/c1-9(2)12-13-14(20-19-12)15(18-8-17-13)16-7-10-5-3-4-6-11(10)21/h3-6,8-9,21H,7H2,1-2H3,(H,19,20)(H,16,17,18)/f/h16,20H
InChI_3D	1S/C15H17N5O/c1-9(2)12-13-14(20-19-12)15(18-8-17-13)16-7-10-5-3-4-6-11(10)21/h3-6,8-9,21H,7H2,1-2H3,(H,19,20)(H,16,17,18)
AuxInfo	1/1/N:12,13,1,2,3,4,14,5,15,6,9,10,7,8,11,20,16,17,18,19,21/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d7;d4s6;s7;s8;;;s6;s10s12s13;d5s7;s5d11;d10;s8s18;s11s14;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;s20;s21;/rC:-3.4672,1.9948,0;-3.473,2.9948,0;-2.6011,1.4948,0;-2.604,3.5,0;-.868,-1.5137,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-1.7291,3.0051,0;1.8258,-1.8263,0;;3.0858,-2.4684,0;1.1837,-3.0863,0;-.866,1.5,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;-.8645,3.5077,0;-3.8994,1.7435,0;-3.9071,3.2429,0;-2.6003,.9948,0;-2.6069,4,0;-1.3007,-1.7643,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;-.866,4.0077,0;
Duplicates	CHEMBL101552
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101552.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101552.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101552.sdf