CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102636 (2778)

Formula C₁₈H₂₃N₅O₃

MW 357.41

InChIKey WWJLGEMPECUYJI-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.8222

PSA 111.72

MR 101.147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.9144

PM7_Total_Energy_ev -4335.80182

PM7_Electronic_Energy_ev -34095.89406

PM7_Dipole_Debye 2.98883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 380.69

PM7_COSMO_Volue_cubic_ang 425.27

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 3.047994742518199

OPENEYE_Name 6-(cyclohexylmethoxy)-~{N}2-(4-methoxyphenyl)-5-nitroso-pyrimidine-2,4-diamine

SMILES c1cc(ccc1Nc2nc(c(c(n2)OCC3CCCCC3)N=O)N)OC

Canonical_SMILES O=Nc1c(OCC2CCCCC2)nc(nc1N)Nc1ccc(cc1)OC

InChI 1/C18H23N5O3/c1-25-14-9-7-13(8-10-14)20-18-21-16(19)15(23-24)17(22-18)26-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H3,19,20,21,22)/f/h20H,19H2

InChI_3D 1S/C18H23N5O3/c1-25-14-9-7-13(8-10-14)20-18-21-16(19)15(23-24)17(22-18)26-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H3,19,20,21,22)

AuxInfo 1/1/N:17,11,12,13,14,15,1,2,3,4,18,16,6,7,5,8,9,10,22,23,19,20,21,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;;s11;s11;s12;s13;s14s15;;s16;s8d10;d9s10;s5;s8;s6s10;d21;s7s17;s9s18;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s22;s22;s23;/rC:3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;;3.4668,1.0001,0;5.205,-.0101,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9328,-4.7631,0;2.9478,-4.5904,0;4.5794,-4.0002,0;2.6059,-3.6451,0;4.2374,-3.0549,0;3.249,-2.8726,0;6.0667,-1.5126,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;2.6023,1.5026,0;-.864,-1.5012,0;6.0696,-.5126,0;.8674,-1.4976,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;4.3651,-5.0144,0;3.7614,-5.2328,0;2.9478,-5.0904,0;2.4554,-4.6767,0;5.0131,-3.7515,0;4.8993,-4.3845,0;2.1729,-3.8951,0;2.2838,-3.2627,0;4.2404,-2.5549,0;4.7302,-2.97,0;3.4218,-2.4034,0;5.5667,-1.5112,0;6.5667,-1.5141,0;6.0652,-2.0126,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-.8689,2.0026,0;-1.2998,1.2513,0;2.6037,2.0026,0;

Duplicates CHEMBL102636

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102636.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102636.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102636.sdf

Formula	C₁₈H₂₃N₅O₃
MW	357.41
InChIKey	WWJLGEMPECUYJI-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.8222
PSA	111.72
MR	101.147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.9144
PM7_Total_Energy_ev	-4335.80182
PM7_Electronic_Energy_ev	-34095.89406
PM7_Dipole_Debye	2.98883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	380.69
PM7_COSMO_Volue_cubic_ang	425.27
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	3.047994742518199
OPENEYE_Name	6-(cyclohexylmethoxy)-~{N}2-(4-methoxyphenyl)-5-nitroso-pyrimidine-2,4-diamine
SMILES	c1cc(ccc1Nc2nc(c(c(n2)OCC3CCCCC3)N=O)N)OC
Canonical_SMILES	O=Nc1c(OCC2CCCCC2)nc(nc1N)Nc1ccc(cc1)OC
InChI	1/C18H23N5O3/c1-25-14-9-7-13(8-10-14)20-18-21-16(19)15(23-24)17(22-18)26-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H3,19,20,21,22)/f/h20H,19H2
InChI_3D	1S/C18H23N5O3/c1-25-14-9-7-13(8-10-14)20-18-21-16(19)15(23-24)17(22-18)26-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H3,19,20,21,22)
AuxInfo	1/1/N:17,11,12,13,14,15,1,2,3,4,18,16,6,7,5,8,9,10,22,23,19,20,21,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;;s11;s11;s12;s13;s14s15;;s16;s8d10;d9s10;s5;s8;s6s10;d21;s7s17;s9s18;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s22;s22;s23;/rC:3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;;3.4668,1.0001,0;5.205,-.0101,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9328,-4.7631,0;2.9478,-4.5904,0;4.5794,-4.0002,0;2.6059,-3.6451,0;4.2374,-3.0549,0;3.249,-2.8726,0;6.0667,-1.5126,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;2.6023,1.5026,0;-.864,-1.5012,0;6.0696,-.5126,0;.8674,-1.4976,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;4.3651,-5.0144,0;3.7614,-5.2328,0;2.9478,-5.0904,0;2.4554,-4.6767,0;5.0131,-3.7515,0;4.8993,-4.3845,0;2.1729,-3.8951,0;2.2838,-3.2627,0;4.2404,-2.5549,0;4.7302,-2.97,0;3.4218,-2.4034,0;5.5667,-1.5112,0;6.5667,-1.5141,0;6.0652,-2.0126,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-.8689,2.0026,0;-1.2998,1.2513,0;2.6037,2.0026,0;
Duplicates	CHEMBL102636
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102636.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102636.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102636.sdf