CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187795 (2529729)

Formula C₂₃H₁₇N₇

MW 391.43

InChIKey GBIZDABECURRFX-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.65736

PSA 103.21

MR 115.498

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.55835

PM7_Total_Energy_ev -4354.89832

PM7_Electronic_Energy_ev -36352.59832

PM7_Dipole_Debye 6.32213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -1.429

PM7_COSMO_Area_square_ang 412.88

PM7_COSMO_Volue_cubic_ang 473.82

PM7_Electron_Affinity_ev 1.429

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -5.221

PM7_Electronigativity_ev 5.221

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 3.594256460970464

OPENEYE_Name 4-[[9-[4-[(~{E})-2-cyanovinyl]-2,6-dimethyl-phenyl]purin-2-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2ncc3c(n2)n(cn3)c4c(cc(cc4C)C=CC#N)C

Canonical_SMILES N#C/C=C/c1cc(C)c(c(c1)C)n1cnc2c1nc(nc2)Nc1ccc(cc1)C#N

InChI 1/C23H17N7/c1-15-10-18(4-3-9-24)11-16(2)21(15)30-14-27-20-13-26-23(29-22(20)30)28-19-7-5-17(12-25)6-8-19/h3-8,10-11,13-14H,1-2H3,(H,26,28,29)/f/h28H

InChI_3D 1S/C23H17N7/c1-15-10-18(4-3-9-24)11-16(2)21(15)30-14-27-20-13-26-23(29-22(20)30)28-19-7-5-17(12-25)6-8-19/h3-8,10-11,13-14H,1-2H3,(H,26,28,29)/b4-3+

AuxInfo 1/1/N:22,23,20,21,3,4,5,6,2,7,8,1,9,10,13,14,11,12,17,15,16,18,19,25,24,26,27,30,28,29/E:(1,2)(5,6)(7,8)(10,11)(15,16)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;;;s1s3d4;d7s8;s7;d8;d9;d13s14;s5d6;s15;;s2;s12w20;s13;s14;t1;t2;s9d19;d10s15;d18s19;s10s16s18;s17s19;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s22;s22;s22;s23;s23;s23;s30;/rC:-5.2092,-.0146,0;4.352,-6.7995,0;-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;1.7772,-4.4843,0;3.4273,-3.9482,0;;2.4178,-1.0115,0;-4.3425,-.5134,0;2.7559,-4.6894,0;1.4666,-3.5283,0;3.1167,-2.9922,0;.868,-.5079,0;2.1348,-2.7774,0;-2.6,-1.5161,0;.868,-1.515,0;-.868,-1.5137,0;4.043,-5.8484,0;3.0649,-5.6405,0;.4878,-3.3232,0;3.788,-2.2511,0;-6.076,.4842,0;4.661,-7.7506,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;1.4431,-4.8563,0;3.9162,-4.0529,0;0,.5,0;2.9178,-1.0115,0;4.3776,-5.4769,0;2.7303,-6.012,0;.3853,-3.8126,0;.5904,-2.8338,0;-.0015,-3.2207,0;3.4175,-1.9154,0;4.1586,-2.5867,0;4.1237,-1.8805,0;-1.7326,-2.5149,0;

Duplicates CHEMBL5187795

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187795.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187795.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187795.sdf

Formula	C₂₃H₁₇N₇
MW	391.43
InChIKey	GBIZDABECURRFX-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.65736
PSA	103.21
MR	115.498
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.55835
PM7_Total_Energy_ev	-4354.89832
PM7_Electronic_Energy_ev	-36352.59832
PM7_Dipole_Debye	6.32213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-1.429
PM7_COSMO_Area_square_ang	412.88
PM7_COSMO_Volue_cubic_ang	473.82
PM7_Electron_Affinity_ev	1.429
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-5.221
PM7_Electronigativity_ev	5.221
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	3.594256460970464
OPENEYE_Name	4-[[9-[4-[(~{E})-2-cyanovinyl]-2,6-dimethyl-phenyl]purin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2ncc3c(n2)n(cn3)c4c(cc(cc4C)C=CC#N)C
Canonical_SMILES	N#C/C=C/c1cc(C)c(c(c1)C)n1cnc2c1nc(nc2)Nc1ccc(cc1)C#N
InChI	1/C23H17N7/c1-15-10-18(4-3-9-24)11-16(2)21(15)30-14-27-20-13-26-23(29-22(20)30)28-19-7-5-17(12-25)6-8-19/h3-8,10-11,13-14H,1-2H3,(H,26,28,29)/f/h28H
InChI_3D	1S/C23H17N7/c1-15-10-18(4-3-9-24)11-16(2)21(15)30-14-27-20-13-26-23(29-22(20)30)28-19-7-5-17(12-25)6-8-19/h3-8,10-11,13-14H,1-2H3,(H,26,28,29)/b4-3+
AuxInfo	1/1/N:22,23,20,21,3,4,5,6,2,7,8,1,9,10,13,14,11,12,17,15,16,18,19,25,24,26,27,30,28,29/E:(1,2)(5,6)(7,8)(10,11)(15,16)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;;;s1s3d4;d7s8;s7;d8;d9;d13s14;s5d6;s15;;s2;s12w20;s13;s14;t1;t2;s9d19;d10s15;d18s19;s10s16s18;s17s19;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s22;s22;s22;s23;s23;s23;s30;/rC:-5.2092,-.0146,0;4.352,-6.7995,0;-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;1.7772,-4.4843,0;3.4273,-3.9482,0;;2.4178,-1.0115,0;-4.3425,-.5134,0;2.7559,-4.6894,0;1.4666,-3.5283,0;3.1167,-2.9922,0;.868,-.5079,0;2.1348,-2.7774,0;-2.6,-1.5161,0;.868,-1.515,0;-.868,-1.5137,0;4.043,-5.8484,0;3.0649,-5.6405,0;.4878,-3.3232,0;3.788,-2.2511,0;-6.076,.4842,0;4.661,-7.7506,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;1.4431,-4.8563,0;3.9162,-4.0529,0;0,.5,0;2.9178,-1.0115,0;4.3776,-5.4769,0;2.7303,-6.012,0;.3853,-3.8126,0;.5904,-2.8338,0;-.0015,-3.2207,0;3.4175,-1.9154,0;4.1586,-2.5867,0;4.1237,-1.8805,0;-1.7326,-2.5149,0;
Duplicates	CHEMBL5187795
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187795.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187795.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187795.sdf