CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111588 (12640)

Formula C₁₈H₁₈N₄O₃

MW 338.37

InChIKey VOPFGEFCSPSJGG-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.81188

PSA 107.27

MR 90.9412

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.09567

PM7_Total_Energy_ev -4084.05949

PM7_Electronic_Energy_ev -31362.57297

PM7_Dipole_Debye 6.56279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 352.06

PM7_COSMO_Volue_cubic_ang 398.24

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 2.988887367694432

OPENEYE_Name 1-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-3-(3-pyridyl)urea

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)NC(=O)Nc3cccnc3

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](NC(=O)Nc1cccnc1)[C@@H](C(O2)(C)C)O

InChI 1/C18H18N4O3/c1-18(2)16(23)15(13-8-11(9-19)5-6-14(13)25-18)22-17(24)21-12-4-3-7-20-10-12/h3-8,10,15-16,23H,1-2H3,(H2,21,22,24)/f/h21-22H

InChI_3D 1S/C18H18N4O3/c1-18(2)16(23)15(13-8-11(9-19)5-6-14(13)25-18)22-17(24)21-12-4-3-7-20-10-12/h3-8,10,15-16,23H,1-2H3,(H2,21,22,24)/t15-,16+/m1/s1

AuxInfo 1/1/N:17,18,2,4,3,5,7,6,1,8,9,11,10,12,14,15,13,16,19,20,21,22,25,23,24/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s2;;s1s3d6;s6;s4d8;s5d10;;s10;s14;s15;s16;s16;t1;d7s8;s11s13;s13s14;d13;s12s16;s15;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s17;s18;s18;s18;s21;s22;s25;/rC:-.0704,-4.7233,0;-.8675,.4975,0;1.5583,-5.329,0;;2.5506,-5.1649,0;1.2647,-3.618,0;-.8675,1.5027,0;.8675,1.5027,0;.9154,-4.5556,0;2.2497,-3.445,0;.8675,.4975,0;2.8944,-4.2184,0;1.7313,-1.0038,0;2.5952,-2.505,0;3.5863,-2.3308,0;4.231,-3.1044,0;5.7448,-3.9824,0;4.8758,-2.3401,0;-1.0563,-4.8909,0;0,2.0104,0;1.7328,-.0038,0;2.5966,-1.505,0;.8646,-1.5025,0;3.8847,-4.0522,0;5.104,-1.4595,0;-1.3001,.2469,0;1.3837,-5.7976,0;0,-.5,0;2.8701,-5.5495,0;.9449,-3.2336,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.103,-2.417,0;3.416,-1.8607,0;5.494,-4.4149,0;5.9957,-3.5499,0;6.1773,-4.2332,0;5.258,-2.6625,0;4.4936,-2.0177,0;5.1982,-1.9579,0;2.1662,.2456,0;3.03,-1.2556,0;5.1052,-.9595,0;

Duplicates CHEMBL111588

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111588.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111588.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111588.sdf

Formula	C₁₈H₁₈N₄O₃
MW	338.37
InChIKey	VOPFGEFCSPSJGG-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.81188
PSA	107.27
MR	90.9412
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.09567
PM7_Total_Energy_ev	-4084.05949
PM7_Electronic_Energy_ev	-31362.57297
PM7_Dipole_Debye	6.56279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	352.06
PM7_COSMO_Volue_cubic_ang	398.24
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	2.988887367694432
OPENEYE_Name	1-[(3~{S},4~{R})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-3-(3-pyridyl)urea
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)NC(=O)Nc3cccnc3
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](NC(=O)Nc1cccnc1)[C@@H](C(O2)(C)C)O
InChI	1/C18H18N4O3/c1-18(2)16(23)15(13-8-11(9-19)5-6-14(13)25-18)22-17(24)21-12-4-3-7-20-10-12/h3-8,10,15-16,23H,1-2H3,(H2,21,22,24)/f/h21-22H
InChI_3D	1S/C18H18N4O3/c1-18(2)16(23)15(13-8-11(9-19)5-6-14(13)25-18)22-17(24)21-12-4-3-7-20-10-12/h3-8,10,15-16,23H,1-2H3,(H2,21,22,24)/t15-,16+/m1/s1
AuxInfo	1/1/N:17,18,2,4,3,5,7,6,1,8,9,11,10,12,14,15,13,16,19,20,21,22,25,23,24/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s2;;s1s3d6;s6;s4d8;s5d10;;s10;s14;s15;s16;s16;t1;d7s8;s11s13;s13s14;d13;s12s16;s15;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s17;s18;s18;s18;s21;s22;s25;/rC:-.0704,-4.7233,0;-.8675,.4975,0;1.5583,-5.329,0;;2.5506,-5.1649,0;1.2647,-3.618,0;-.8675,1.5027,0;.8675,1.5027,0;.9154,-4.5556,0;2.2497,-3.445,0;.8675,.4975,0;2.8944,-4.2184,0;1.7313,-1.0038,0;2.5952,-2.505,0;3.5863,-2.3308,0;4.231,-3.1044,0;5.7448,-3.9824,0;4.8758,-2.3401,0;-1.0563,-4.8909,0;0,2.0104,0;1.7328,-.0038,0;2.5966,-1.505,0;.8646,-1.5025,0;3.8847,-4.0522,0;5.104,-1.4595,0;-1.3001,.2469,0;1.3837,-5.7976,0;0,-.5,0;2.8701,-5.5495,0;.9449,-3.2336,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.103,-2.417,0;3.416,-1.8607,0;5.494,-4.4149,0;5.9957,-3.5499,0;6.1773,-4.2332,0;5.258,-2.6625,0;4.4936,-2.0177,0;5.1982,-1.9579,0;2.1662,.2456,0;3.03,-1.2556,0;5.1052,-.9595,0;
Duplicates	CHEMBL111588
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111588.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111588.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111588.sdf