CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101291 (1375)

Formula C₁₅H₁₇N₅O

MW 283.33

InChIKey IWNUHPJGCMCLBK-WYUMXYHSNA-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 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.7979

PSA 75.86

MR 82.0147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.21094

PM7_Total_Energy_ev -3297.53876

PM7_Electronic_Energy_ev -23116.65134

PM7_Dipole_Debye 2.67086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 315.72

PM7_COSMO_Volue_cubic_ang 341.45

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.51

PM7_Electronigativity_ev 4.51

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.4231713128425065

OPENEYE_Name 3-[[(9-isopropylpurin-6-yl)amino]methyl]phenol

SMILES c1cc(cc(c1)O)CNc2c3c(ncn2)n(cn3)C(C)C

Canonical_SMILES Oc1cccc(c1)CNc1ncnc2c1ncn2C(C)C

InChI 1/C15H17N5O/c1-10(2)20-9-19-13-14(17-8-18-15(13)20)16-7-11-4-3-5-12(21)6-11/h3-6,8-10,21H,7H2,1-2H3,(H,16,17,18)/f/h16H

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

AuxInfo 1/1/N:12,13,1,2,3,4,14,5,6,15,7,9,8,11,10,20,17,16,18,19,21/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d8;s8;;;s7;s12s13;d5s10;s5d11;d6s8;s6s10s15;s11s14;s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s20;s21;/rC:-3.467,1.9975,0;-2.5988,1.5012,0;-3.4685,3.0027,0;-1.7335,3.0052,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-2.6017,3.5116,0;.868,-1.515,0;;1.4154,-3.7996,0;3.3176,-3.1817,0;-.866,1.5,0;2.3665,-3.4907,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.6032,4.5116,0;-3.8993,1.7462,0;-2.5981,1.0012,0;-3.9026,3.2508,0;-1.3001,3.2545,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;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;-.616,1.933,0;-1.116,1.067,0;2.521,-3.9662,0;.433,1.25,0;-3.0366,4.761,0;

Duplicates CHEMBL101291

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101291.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101291.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101291.sdf

Formula	C₁₅H₁₇N₅O
MW	283.33
InChIKey	IWNUHPJGCMCLBK-WYUMXYHSNA-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	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.7979
PSA	75.86
MR	82.0147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.21094
PM7_Total_Energy_ev	-3297.53876
PM7_Electronic_Energy_ev	-23116.65134
PM7_Dipole_Debye	2.67086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	315.72
PM7_COSMO_Volue_cubic_ang	341.45
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.51
PM7_Electronigativity_ev	4.51
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.4231713128425065
OPENEYE_Name	3-[[(9-isopropylpurin-6-yl)amino]methyl]phenol
SMILES	c1cc(cc(c1)O)CNc2c3c(ncn2)n(cn3)C(C)C
Canonical_SMILES	Oc1cccc(c1)CNc1ncnc2c1ncn2C(C)C
InChI	1/C15H17N5O/c1-10(2)20-9-19-13-14(17-8-18-15(13)20)16-7-11-4-3-5-12(21)6-11/h3-6,8-10,21H,7H2,1-2H3,(H,16,17,18)/f/h16H
InChI_3D	1S/C15H17N5O/c1-10(2)20-9-19-13-14(17-8-18-15(13)20)16-7-11-4-3-5-12(21)6-11/h3-6,8-10,21H,7H2,1-2H3,(H,16,17,18)
AuxInfo	1/1/N:12,13,1,2,3,4,14,5,6,15,7,9,8,11,10,20,17,16,18,19,21/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d8;s8;;;s7;s12s13;d5s10;s5d11;d6s8;s6s10s15;s11s14;s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s20;s21;/rC:-3.467,1.9975,0;-2.5988,1.5012,0;-3.4685,3.0027,0;-1.7335,3.0052,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-2.6017,3.5116,0;.868,-1.515,0;;1.4154,-3.7996,0;3.3176,-3.1817,0;-.866,1.5,0;2.3665,-3.4907,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.6032,4.5116,0;-3.8993,1.7462,0;-2.5981,1.0012,0;-3.9026,3.2508,0;-1.3001,3.2545,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;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;-.616,1.933,0;-1.116,1.067,0;2.521,-3.9662,0;.433,1.25,0;-3.0366,4.761,0;
Duplicates	CHEMBL101291
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101291.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101291.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101291.sdf