CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199548 (2542527)

Formula C₁₇H₁₃N₇

MW 315.34

InChIKey PLXWMELCKZLSSC-LILDFLRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

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 1.56

logP 2.44478

PSA 96.07

MR 88.3347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.65906

PM7_Total_Energy_ev -3563.95512

PM7_Electronic_Energy_ev -26071.49807

PM7_Dipole_Debye 3.75741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 328.98

PM7_COSMO_Volue_cubic_ang 367.45

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 3.356813278008299

OPENEYE_Name 4-[[5-methyl-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)Cn2c(c(nn2)c3c4cc[nH]c4ncn3)C

Canonical_SMILES N#Cc1ccc(cc1)Cn1nnc(c1C)c1ncnc2c1cc[nH]2

InChI 1/C17H13N7/c1-11-15(16-14-6-7-19-17(14)21-10-20-16)22-23-24(11)9-13-4-2-12(8-18)3-5-13/h2-7,10H,9H2,1H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C17H13N7/c1-11-15(16-14-6-7-19-17(14)21-10-20-16)22-23-24(11)9-13-4-2-12(8-18)3-5-13/h2-7,10H,9H2,1H3,(H,19,20,21)

AuxInfo 1/1/N:16,2,3,4,5,6,7,1,17,8,14,9,11,10,13,12,15,18,23,19,20,21,22,24/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s6;s4d5;d10;s12;d13;s10;s14;s11;t1;d8s12;s8d15;s13;d21;s7s15;s14s17s22;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s23;/rC:-5.2859,6.7837,0;-3.7019,6.0866,0;-5.1027,5.0628,0;-3.1088,5.2751,0;-4.5095,4.2513,0;;.592,-.8146,0;-2.6938,-1.3168,0;-4.6958,5.9764,0;-.9578,-.311,0;-3.5095,4.3533,0;-1.8258,.1969,0;-1.8258,1.1969,0;-2.634,1.7857,0;-.9578,-1.3181,0;-4.2974,1.2421,0;-2.9195,3.5459,0;-5.876,7.5911,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-1.0163,1.7866,0;-1.3248,2.7395,0;0,-1.6294,0;-2.3294,2.7386,0;-3.5005,6.5442,0;-5.5998,5.0099,0;-2.6118,5.3302,0;-4.7129,3.7945,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.1421,.7668,0;-4.4527,1.7173,0;-4.7727,1.0867,0;-2.5158,3.841,0;-3.3231,3.2509,0;.1545,-2.1049,0;

Duplicates CHEMBL5199548

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199548.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199548.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199548.sdf

Formula	C₁₇H₁₃N₇
MW	315.34
InChIKey	PLXWMELCKZLSSC-LILDFLRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
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	1.56
logP	2.44478
PSA	96.07
MR	88.3347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.65906
PM7_Total_Energy_ev	-3563.95512
PM7_Electronic_Energy_ev	-26071.49807
PM7_Dipole_Debye	3.75741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	328.98
PM7_COSMO_Volue_cubic_ang	367.45
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	3.356813278008299
OPENEYE_Name	4-[[5-methyl-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2c(c(nn2)c3c4cc[nH]c4ncn3)C
Canonical_SMILES	N#Cc1ccc(cc1)Cn1nnc(c1C)c1ncnc2c1cc[nH]2
InChI	1/C17H13N7/c1-11-15(16-14-6-7-19-17(14)21-10-20-16)22-23-24(11)9-13-4-2-12(8-18)3-5-13/h2-7,10H,9H2,1H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C17H13N7/c1-11-15(16-14-6-7-19-17(14)21-10-20-16)22-23-24(11)9-13-4-2-12(8-18)3-5-13/h2-7,10H,9H2,1H3,(H,19,20,21)
AuxInfo	1/1/N:16,2,3,4,5,6,7,1,17,8,14,9,11,10,13,12,15,18,23,19,20,21,22,24/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s6;s4d5;d10;s12;d13;s10;s14;s11;t1;d8s12;s8d15;s13;d21;s7s15;s14s17s22;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s23;/rC:-5.2859,6.7837,0;-3.7019,6.0866,0;-5.1027,5.0628,0;-3.1088,5.2751,0;-4.5095,4.2513,0;;.592,-.8146,0;-2.6938,-1.3168,0;-4.6958,5.9764,0;-.9578,-.311,0;-3.5095,4.3533,0;-1.8258,.1969,0;-1.8258,1.1969,0;-2.634,1.7857,0;-.9578,-1.3181,0;-4.2974,1.2421,0;-2.9195,3.5459,0;-5.876,7.5911,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-1.0163,1.7866,0;-1.3248,2.7395,0;0,-1.6294,0;-2.3294,2.7386,0;-3.5005,6.5442,0;-5.5998,5.0099,0;-2.6118,5.3302,0;-4.7129,3.7945,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.1421,.7668,0;-4.4527,1.7173,0;-4.7727,1.0867,0;-2.5158,3.841,0;-3.3231,3.2509,0;.1545,-2.1049,0;
Duplicates	CHEMBL5199548
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199548.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199548.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199548.sdf