CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199072 (2542016)

Formula C₂₁H₁₅N₇

MW 365.4

InChIKey NTEYWRVSXRCWMR-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.4627

PSA 93.13

MR 105.394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.71011

PM7_Total_Energy_ev -4082.01964

PM7_Electronic_Energy_ev -33387.00099

PM7_Dipole_Debye 1.77749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -1.635

PM7_COSMO_Area_square_ang 364.2

PM7_COSMO_Volue_cubic_ang 424.2

PM7_Electron_Affinity_ev 1.635

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.245

PM7_Global_Hardness_ev 3.6225

PM7_Global_Softness_ev 0.27605244996549344

PM7_Chemical_Potential_ev -5.2575

PM7_Electronigativity_ev 5.2575

PM7_Back_Donation_Energy_ev -0.905625

PM7_Electrophilicity_ev 3.815225155279503

OPENEYE_Name 3-[(6-phenyl-5-pyrazin-2-yl-1,2,4-triazin-3-yl)methyl]-1~{H}-pyrrolo[2,3-c]pyridine

SMILES c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3ccnc4)c5cnccn5

Canonical_SMILES c1ccc(cc1)c1nnc(nc1c1cnccn1)Cc1c[nH]c2c1ccnc2

InChI 1/C21H15N7/c1-2-4-14(5-3-1)20-21(18-13-23-8-9-24-18)26-19(27-28-20)10-15-11-25-17-12-22-7-6-16(15)17/h1-9,11-13,25H,10H2

InChI_3D 1S/C21H15N7/c1-2-4-14(5-3-1)20-21(18-13-23-8-9-24-18)26-19(27-28-20)10-15-11-25-17-12-22-7-6-16(15)17/h1-9,11-13,25H,10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,21,12,10,11,14,15,13,16,17,20,18,19,22,23,24,28,25,27,26/E:(2,3)(4,5)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;;s6;d4s5;d12s13;s10d13;s11;s14;s17d18;;s15s20;s7d10;s8d11;s9d17;s19d20;s18;s20d26;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s28;/rC:5.0781,7.7014,0;5.7526,6.9632,0;4.1002,7.4921,0;5.4462,6.0058,0;3.7938,6.5347,0;.868,.5079,0;;.9251,6.131,0;1.9071,6.3457,0;.868,-1.5037,0;1.2956,4.4363,0;3.2858,-.5036,0;1.736,0,0;4.4652,5.7867,0;2.6938,.311,0;1.736,-1.0071,0;2.2775,4.6509,0;3.9317,4.12,0;2.9488,3.9097,0;3.3119,2.2131,0;3.0028,1.262,0;0,-1.0058,0;.6242,5.1774,0;2.5881,5.6067,0;2.6439,2.9573,0;4.6097,3.378,0;4.2948,2.4235,0;2.6938,-1.3184,0;5.2305,8.1776,0;6.2411,7.07,0;3.7646,7.8627,0;5.7835,5.6367,0;3.3049,6.4301,0;.868,1.0079,0;-.4337,.2487,0;.5879,6.5002,0;2.0575,6.8225,0;.8677,-2.0037,0;1.1432,3.9601,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8483,-1.7939,0;

Duplicates CHEMBL5199072

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199072.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199072.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199072.sdf

Formula	C₂₁H₁₅N₇
MW	365.4
InChIKey	NTEYWRVSXRCWMR-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.4627
PSA	93.13
MR	105.394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.71011
PM7_Total_Energy_ev	-4082.01964
PM7_Electronic_Energy_ev	-33387.00099
PM7_Dipole_Debye	1.77749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-1.635
PM7_COSMO_Area_square_ang	364.2
PM7_COSMO_Volue_cubic_ang	424.2
PM7_Electron_Affinity_ev	1.635
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.245
PM7_Global_Hardness_ev	3.6225
PM7_Global_Softness_ev	0.27605244996549344
PM7_Chemical_Potential_ev	-5.2575
PM7_Electronigativity_ev	5.2575
PM7_Back_Donation_Energy_ev	-0.905625
PM7_Electrophilicity_ev	3.815225155279503
OPENEYE_Name	3-[(6-phenyl-5-pyrazin-2-yl-1,2,4-triazin-3-yl)methyl]-1~{H}-pyrrolo[2,3-c]pyridine
SMILES	c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3ccnc4)c5cnccn5
Canonical_SMILES	c1ccc(cc1)c1nnc(nc1c1cnccn1)Cc1c[nH]c2c1ccnc2
InChI	1/C21H15N7/c1-2-4-14(5-3-1)20-21(18-13-23-8-9-24-18)26-19(27-28-20)10-15-11-25-17-12-22-7-6-16(15)17/h1-9,11-13,25H,10H2
InChI_3D	1S/C21H15N7/c1-2-4-14(5-3-1)20-21(18-13-23-8-9-24-18)26-19(27-28-20)10-15-11-25-17-12-22-7-6-16(15)17/h1-9,11-13,25H,10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,21,12,10,11,14,15,13,16,17,20,18,19,22,23,24,28,25,27,26/E:(2,3)(4,5)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;;s6;d4s5;d12s13;s10d13;s11;s14;s17d18;;s15s20;s7d10;s8d11;s9d17;s19d20;s18;s20d26;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s28;/rC:5.0781,7.7014,0;5.7526,6.9632,0;4.1002,7.4921,0;5.4462,6.0058,0;3.7938,6.5347,0;.868,.5079,0;;.9251,6.131,0;1.9071,6.3457,0;.868,-1.5037,0;1.2956,4.4363,0;3.2858,-.5036,0;1.736,0,0;4.4652,5.7867,0;2.6938,.311,0;1.736,-1.0071,0;2.2775,4.6509,0;3.9317,4.12,0;2.9488,3.9097,0;3.3119,2.2131,0;3.0028,1.262,0;0,-1.0058,0;.6242,5.1774,0;2.5881,5.6067,0;2.6439,2.9573,0;4.6097,3.378,0;4.2948,2.4235,0;2.6938,-1.3184,0;5.2305,8.1776,0;6.2411,7.07,0;3.7646,7.8627,0;5.7835,5.6367,0;3.3049,6.4301,0;.868,1.0079,0;-.4337,.2487,0;.5879,6.5002,0;2.0575,6.8225,0;.8677,-2.0037,0;1.1432,3.9601,0;3.7858,-.5036,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5199072
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199072.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199072.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199072.sdf