CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186601 (2528455)

Formula C₂₃H₁₇N₅

MW 363.42

InChIKey LPWBLHSLYDRHQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 4.6727

PSA 67.35

MR 109.804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.25305

PM7_Total_Energy_ev -3982.94446

PM7_Electronic_Energy_ev -33133.87481

PM7_Dipole_Debye 1.33281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 371.97

PM7_COSMO_Volue_cubic_ang 432.48

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 3.2119457295373666

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

SMILES c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cncc4)c5ccccc5

Canonical_SMILES c1ccc(cc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cncc2

InChI 1/C23H17N5/c1-3-7-16(8-4-1)22-23(17-9-5-2-6-10-17)28-27-21(26-22)13-18-14-25-20-11-12-24-15-19(18)20/h1-12,14-15,25H,13H2

InChI_3D 1S/C23H17N5/c1-3-7-16(8-4-1)22-23(17-9-5-2-6-10-17)28-27-21(26-22)13-18-14-25-20-11-12-24-15-19(18)20/h1-12,14-15,25H,13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,23,14,13,16,17,18,15,19,22,20,21,24,28,25,27,26/E:(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;s13;d7s8;d9s10;d14s15;s11d15;s16;s17d20;;s18s22;s12d13;s20d22;s21;s22d26;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s28;/rC:8.2832,-5.151,0;4.8739,-7.9866,0;7.6183,-5.898,0;7.9742,-4.1999,0;3.8942,-7.7858,0;5.542,-7.2425,0;6.6345,-5.6918,0;6.9904,-3.9937,0;3.5794,-6.8312,0;5.2272,-6.2878,0;.868,.5079,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,-1.0071,0;6.3155,-4.7386,0;4.2443,-6.0773,0;2.6938,-1.3184,0;1.736,0,0;4.6027,-4.3797,0;3.9312,-5.1276,0;3.3117,-3.2205,0;3.0028,-2.2695,0;0,-1.0058,0;4.2896,-3.4299,0;2.9465,-4.9258,0;2.6402,-3.9685,0;2.6938,.311,0;8.7725,-5.2536,0;5.0305,-8.4615,0;7.7749,-6.3729,0;8.3082,-3.8279,0;3.5618,-8.1593,0;6.0313,-7.345,0;6.3021,-6.0653,0;6.8359,-3.5182,0;3.0896,-6.7308,0;5.5612,-5.9158,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;3.4783,-2.115,0;2.5272,-2.424,0;2.8483,.7865,0;

Duplicates CHEMBL5186601

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186601.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186601.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186601.sdf

Formula	C₂₃H₁₇N₅
MW	363.42
InChIKey	LPWBLHSLYDRHQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	4.6727
PSA	67.35
MR	109.804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.25305
PM7_Total_Energy_ev	-3982.94446
PM7_Electronic_Energy_ev	-33133.87481
PM7_Dipole_Debye	1.33281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	371.97
PM7_COSMO_Volue_cubic_ang	432.48
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	3.2119457295373666
OPENEYE_Name	3-[(5,6-diphenyl-1,2,4-triazin-3-yl)methyl]-1~{H}-pyrrolo[3,2-c]pyridine
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cncc4)c5ccccc5
Canonical_SMILES	c1ccc(cc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cncc2
InChI	1/C23H17N5/c1-3-7-16(8-4-1)22-23(17-9-5-2-6-10-17)28-27-21(26-22)13-18-14-25-20-11-12-24-15-19(18)20/h1-12,14-15,25H,13H2
InChI_3D	1S/C23H17N5/c1-3-7-16(8-4-1)22-23(17-9-5-2-6-10-17)28-27-21(26-22)13-18-14-25-20-11-12-24-15-19(18)20/h1-12,14-15,25H,13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,23,14,13,16,17,18,15,19,22,20,21,24,28,25,27,26/E:(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;s13;d7s8;d9s10;d14s15;s11d15;s16;s17d20;;s18s22;s12d13;s20d22;s21;s22d26;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s28;/rC:8.2832,-5.151,0;4.8739,-7.9866,0;7.6183,-5.898,0;7.9742,-4.1999,0;3.8942,-7.7858,0;5.542,-7.2425,0;6.6345,-5.6918,0;6.9904,-3.9937,0;3.5794,-6.8312,0;5.2272,-6.2878,0;.868,.5079,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,-1.0071,0;6.3155,-4.7386,0;4.2443,-6.0773,0;2.6938,-1.3184,0;1.736,0,0;4.6027,-4.3797,0;3.9312,-5.1276,0;3.3117,-3.2205,0;3.0028,-2.2695,0;0,-1.0058,0;4.2896,-3.4299,0;2.9465,-4.9258,0;2.6402,-3.9685,0;2.6938,.311,0;8.7725,-5.2536,0;5.0305,-8.4615,0;7.7749,-6.3729,0;8.3082,-3.8279,0;3.5618,-8.1593,0;6.0313,-7.345,0;6.3021,-6.0653,0;6.8359,-3.5182,0;3.0896,-6.7308,0;5.5612,-5.9158,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;3.4783,-2.115,0;2.5272,-2.424,0;2.8483,.7865,0;
Duplicates	CHEMBL5186601
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186601.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186601.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186601.sdf