CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107590 (8101)

Formula C₁₆H₁₇N₅O

MW 295.34

InChIKey GRZRFESHWSLJFV-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

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 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.43578

PSA 90.7

MR 84.7384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.74822

PM7_Total_Energy_ev -3419.89863

PM7_Electronic_Energy_ev -24726.84392

PM7_Dipole_Debye 8.14358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 326.88

PM7_COSMO_Volue_cubic_ang 363.62

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -5.0705

PM7_Electronigativity_ev 5.0705

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 3.1069450453172207

OPENEYE_Name 1-(2-~{tert}-butyl-5-cyano-phenyl)-3-pyrazin-2-yl-urea

SMILES C(#N)c1ccc(c(c1)NC(=O)Nc2cnccn2)C(C)(C)C

Canonical_SMILES N#Cc1ccc(c(c1)NC(=O)Nc1cnccn1)C(C)(C)C

InChI 1/C16H17N5O/c1-16(2,3)12-5-4-11(9-17)8-13(12)20-15(22)21-14-10-18-6-7-19-14/h4-8,10H,1-3H3,(H2,19,20,21,22)/f/h20-21H

InChI_3D 1S/C16H17N5O/c1-16(2,3)12-5-4-11(9-17)8-13(12)20-15(22)21-14-10-18-6-7-19-14/h4-8,10H,1-3H3,(H2,19,20,21,22)

AuxInfo 1/1/N:13,14,15,2,3,5,6,4,1,7,8,9,10,11,12,16,17,18,19,20,21,22/E:(1,2,3)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;;;d5;;s1s2d4;s3;s4d9;s7;;;;;s9s13s14s15;t1;s5d7;s6d11;s10s12;s11s12;d12;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;/rC:1.7485,6.0192,0;3.4813,6.0105,0;4.3474,5.5105,0;2.6095,4.5103,0;;0,1.0051,0;1.7348,0,0;2.6124,5.5155,0;4.3445,4.5053,0;3.4755,4.0001,0;1.7348,1.0051,0;2.6052,2.5026,0;6.36,4.4964,0;6.7261,3.1304,0;5.3601,2.7643,0;5.8601,3.6304,0;.8847,6.523,0;.8674,-.4976,0;.8674,1.5126,0;3.4726,3.0001,0;2.6023,1.5026,0;1.7406,3.0051,0;3.4828,6.5105,0;4.7808,5.7598,0;2.175,4.2628,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;5.927,4.7464,0;6.793,4.2464,0;6.61,4.9295,0;6.9761,3.5634,0;7.1592,2.8804,0;6.4762,2.6974,0;5.7932,2.5143,0;4.9271,3.0143,0;5.1102,2.3313,0;3.9049,2.7488,0;3.0346,1.2513,0;

Duplicates CHEMBL107590

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107590.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107590.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107590.sdf

Formula	C₁₆H₁₇N₅O
MW	295.34
InChIKey	GRZRFESHWSLJFV-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
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	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.43578
PSA	90.7
MR	84.7384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.74822
PM7_Total_Energy_ev	-3419.89863
PM7_Electronic_Energy_ev	-24726.84392
PM7_Dipole_Debye	8.14358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	326.88
PM7_COSMO_Volue_cubic_ang	363.62
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-5.0705
PM7_Electronigativity_ev	5.0705
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	3.1069450453172207
OPENEYE_Name	1-(2-~{tert}-butyl-5-cyano-phenyl)-3-pyrazin-2-yl-urea
SMILES	C(#N)c1ccc(c(c1)NC(=O)Nc2cnccn2)C(C)(C)C
Canonical_SMILES	N#Cc1ccc(c(c1)NC(=O)Nc1cnccn1)C(C)(C)C
InChI	1/C16H17N5O/c1-16(2,3)12-5-4-11(9-17)8-13(12)20-15(22)21-14-10-18-6-7-19-14/h4-8,10H,1-3H3,(H2,19,20,21,22)/f/h20-21H
InChI_3D	1S/C16H17N5O/c1-16(2,3)12-5-4-11(9-17)8-13(12)20-15(22)21-14-10-18-6-7-19-14/h4-8,10H,1-3H3,(H2,19,20,21,22)
AuxInfo	1/1/N:13,14,15,2,3,5,6,4,1,7,8,9,10,11,12,16,17,18,19,20,21,22/E:(1,2,3)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;;;d5;;s1s2d4;s3;s4d9;s7;;;;;s9s13s14s15;t1;s5d7;s6d11;s10s12;s11s12;d12;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;/rC:1.7485,6.0192,0;3.4813,6.0105,0;4.3474,5.5105,0;2.6095,4.5103,0;;0,1.0051,0;1.7348,0,0;2.6124,5.5155,0;4.3445,4.5053,0;3.4755,4.0001,0;1.7348,1.0051,0;2.6052,2.5026,0;6.36,4.4964,0;6.7261,3.1304,0;5.3601,2.7643,0;5.8601,3.6304,0;.8847,6.523,0;.8674,-.4976,0;.8674,1.5126,0;3.4726,3.0001,0;2.6023,1.5026,0;1.7406,3.0051,0;3.4828,6.5105,0;4.7808,5.7598,0;2.175,4.2628,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;5.927,4.7464,0;6.793,4.2464,0;6.61,4.9295,0;6.9761,3.5634,0;7.1592,2.8804,0;6.4762,2.6974,0;5.7932,2.5143,0;4.9271,3.0143,0;5.1102,2.3313,0;3.9049,2.7488,0;3.0346,1.2513,0;
Duplicates	CHEMBL107590
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107590.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107590.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107590.sdf