CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104656 (4835)

Formula C₁₇H₁₈N₄O

MW 294.36

InChIKey TZABHCVSIHHYCZ-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 4.04078

PSA 77.81

MR 86.9434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.14784

PM7_Total_Energy_ev -3370.53141

PM7_Electronic_Energy_ev -24613.07239

PM7_Dipole_Debye 11.1313

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 328.46

PM7_COSMO_Volue_cubic_ang 365.91

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 2.999761385426654

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

SMILES C(#N)c1ccc(c(c1)NC(=O)Nc2cccnc2)C(C)(C)C

Canonical_SMILES N#Cc1ccc(c(c1)NC(=O)Nc1cccnc1)C(C)(C)C

InChI 1/C17H18N4O/c1-17(2,3)14-7-6-12(10-18)9-15(14)21-16(22)20-13-5-4-8-19-11-13/h4-9,11H,1-3H3,(H2,20,21,22)/f/h20-21H

InChI_3D 1S/C17H18N4O/c1-17(2,3)14-7-6-12(10-18)9-15(14)21-16(22)20-13-5-4-8-19-11-13/h4-9,11H,1-3H3,(H2,20,21,22)

AuxInfo 1/1/N:14,15,16,2,5,3,4,7,6,1,8,9,11,10,12,13,17,18,19,20,21,22/E:(1,2,3)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;;s2;;s1s3d6;s4;s5d8;s6d10;;;;;s10s14s15s16;t1;d7s8;s11s13;s12s13;d13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s21;/rC:5.8632,3.373,0;-.8675,.4975,0;6.7242,1.8692,0;6.7256,.8692,0;;4.989,1.8717,0;-.8675,1.5027,0;.8675,1.5027,0;5.8603,2.373,0;5.8544,.3678,0;.8675,.4975,0;4.9817,.8665,0;2.5995,.495,0;4.857,-1.3837,0;6.857,-1.3807,0;5.8585,-2.3822,0;5.857,-1.3822,0;5.8661,4.373,0;0,2.0104,0;1.7328,-.0038,0;3.4648,-.0063,0;2.601,1.495,0;-1.3001,.2469,0;7.1575,2.1186,0;7.1586,.6192,0;0,-.5,0;4.5571,2.1236,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.8562,-.8837,0;4.8577,-1.8837,0;4.357,-1.3844,0;6.8577,-1.8807,0;6.8562,-.8807,0;7.357,-1.3799,0;5.3585,-2.3829,0;6.3585,-2.3814,0;5.8592,-2.8822,0;1.7321,-.5038,0;3.4641,-.5063,0;

Duplicates CHEMBL104656

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104656.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104656.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104656.sdf

Formula	C₁₇H₁₈N₄O
MW	294.36
InChIKey	TZABHCVSIHHYCZ-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	4.04078
PSA	77.81
MR	86.9434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.14784
PM7_Total_Energy_ev	-3370.53141
PM7_Electronic_Energy_ev	-24613.07239
PM7_Dipole_Debye	11.1313
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	328.46
PM7_COSMO_Volue_cubic_ang	365.91
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	2.999761385426654
OPENEYE_Name	1-(2-~{tert}-butyl-5-cyano-phenyl)-3-(3-pyridyl)urea
SMILES	C(#N)c1ccc(c(c1)NC(=O)Nc2cccnc2)C(C)(C)C
Canonical_SMILES	N#Cc1ccc(c(c1)NC(=O)Nc1cccnc1)C(C)(C)C
InChI	1/C17H18N4O/c1-17(2,3)14-7-6-12(10-18)9-15(14)21-16(22)20-13-5-4-8-19-11-13/h4-9,11H,1-3H3,(H2,20,21,22)/f/h20-21H
InChI_3D	1S/C17H18N4O/c1-17(2,3)14-7-6-12(10-18)9-15(14)21-16(22)20-13-5-4-8-19-11-13/h4-9,11H,1-3H3,(H2,20,21,22)
AuxInfo	1/1/N:14,15,16,2,5,3,4,7,6,1,8,9,11,10,12,13,17,18,19,20,21,22/E:(1,2,3)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;;s2;;s1s3d6;s4;s5d8;s6d10;;;;;s10s14s15s16;t1;d7s8;s11s13;s12s13;d13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s21;/rC:5.8632,3.373,0;-.8675,.4975,0;6.7242,1.8692,0;6.7256,.8692,0;;4.989,1.8717,0;-.8675,1.5027,0;.8675,1.5027,0;5.8603,2.373,0;5.8544,.3678,0;.8675,.4975,0;4.9817,.8665,0;2.5995,.495,0;4.857,-1.3837,0;6.857,-1.3807,0;5.8585,-2.3822,0;5.857,-1.3822,0;5.8661,4.373,0;0,2.0104,0;1.7328,-.0038,0;3.4648,-.0063,0;2.601,1.495,0;-1.3001,.2469,0;7.1575,2.1186,0;7.1586,.6192,0;0,-.5,0;4.5571,2.1236,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.8562,-.8837,0;4.8577,-1.8837,0;4.357,-1.3844,0;6.8577,-1.8807,0;6.8562,-.8807,0;7.357,-1.3799,0;5.3585,-2.3829,0;6.3585,-2.3814,0;5.8592,-2.8822,0;1.7321,-.5038,0;3.4641,-.5063,0;
Duplicates	CHEMBL104656
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104656.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104656.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104656.sdf