CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197548_m2_p0_t0 (2540426)

Formula C₁₆H₂₂N₆O₂

MW 330.39

InChIKey UAFKZBOQJUSIDU-LUCPDTIXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 3.3752

PSA 131.56

MR 91.9462

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.68549

PM7_Total_Energy_ev -3969.53497

PM7_Electronic_Energy_ev -31907.26108

PM7_Dipole_Debye 2.57856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.208

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 337.31

PM7_COSMO_Volue_cubic_ang 403.6

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 8.208

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.2015

PM7_Electronigativity_ev 4.2015

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.202995413702733

OPENEYE_Name (1~{E})-1-[amino-[3-(2-amino-4-methyl-oxazol-5-yl)propylamino]methylene]-3-benzyl-urea

SMILES c1ccc(cc1)CNC(=O)N=C(N)NCCCc2c(nc(o2)N)C

Canonical_SMILES N/C(=NC(=O)NCc1ccccc1)/NCCCc1oc(nc1C)N

InChI 1/C16H22N6O2/c1-11-13(24-15(18)21-11)8-5-9-19-14(17)22-16(23)20-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H2,18,21)(H4,17,19,20,22,23)/f/h19-20H,17-18H2

InChI_3D 1S/C16H22N6O2/c1-11-13(24-15(18)21-11)8-5-9-19-14(17)22-16(23)20-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H2,18,21)(H4,17,19,20,22,23)

AuxInfo 1/1/N:12,1,2,3,15,4,5,14,16,13,7,6,8,10,9,11,20,19,21,22,17,18,23,24/E:(3,4)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s7;s6;s8;s14;s15;s7d9;w10s11;s9;s10;s10s16;s11s13;d11;s8s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s22;/rC:-8.1597,-3.7931,0;-8.3708,-2.8156,0;-7.2094,-4.1045,0;-7.6241,-2.1427,0;-6.4626,-3.4316,0;-6.6662,-2.4473,0;;-.3065,.9519,0;1.3131,.9519,0;-4.8541,1.5171,0;-5.3887,-.1304,0;-.5889,-.8082,0;-5.9233,-1.7779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;1.0014,0,0;-4.6458,.539,0;2.2646,1.2597,0;-5.8053,1.8257,0;-4.1112,2.1865,0;-5.1804,-1.1085,0;-6.3399,.1783,0;.5007,1.5426,0;-8.5311,-4.1278,0;-8.8466,-2.662,0;-7.1059,-4.5937,0;-7.7296,-1.654,0;-5.9875,-3.5873,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-6.258,-1.4064,0;-5.5886,-2.1493,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;2.3692,1.7486,0;2.6357,.9246,0;-6.1767,1.491,0;-5.9094,2.3148,0;-4.2153,2.6755,0;-4.7048,-1.2628,0;

Duplicates CHEMBL5197548_m2_p0_t0;CHEMBL5222137_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197548_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197548_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197548_m2_p0_t0.sdf

Formula	C₁₆H₂₂N₆O₂
MW	330.39
InChIKey	UAFKZBOQJUSIDU-LUCPDTIXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	3.3752
PSA	131.56
MR	91.9462
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.68549
PM7_Total_Energy_ev	-3969.53497
PM7_Electronic_Energy_ev	-31907.26108
PM7_Dipole_Debye	2.57856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.208
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	337.31
PM7_COSMO_Volue_cubic_ang	403.6
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	8.208
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.2015
PM7_Electronigativity_ev	4.2015
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.202995413702733
OPENEYE_Name	(1~{E})-1-[amino-[3-(2-amino-4-methyl-oxazol-5-yl)propylamino]methylene]-3-benzyl-urea
SMILES	c1ccc(cc1)CNC(=O)N=C(N)NCCCc2c(nc(o2)N)C
Canonical_SMILES	N/C(=NC(=O)NCc1ccccc1)/NCCCc1oc(nc1C)N
InChI	1/C16H22N6O2/c1-11-13(24-15(18)21-11)8-5-9-19-14(17)22-16(23)20-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H2,18,21)(H4,17,19,20,22,23)/f/h19-20H,17-18H2
InChI_3D	1S/C16H22N6O2/c1-11-13(24-15(18)21-11)8-5-9-19-14(17)22-16(23)20-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H2,18,21)(H4,17,19,20,22,23)
AuxInfo	1/1/N:12,1,2,3,15,4,5,14,16,13,7,6,8,10,9,11,20,19,21,22,17,18,23,24/E:(3,4)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s7;s6;s8;s14;s15;s7d9;w10s11;s9;s10;s10s16;s11s13;d11;s8s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s22;/rC:-8.1597,-3.7931,0;-8.3708,-2.8156,0;-7.2094,-4.1045,0;-7.6241,-2.1427,0;-6.4626,-3.4316,0;-6.6662,-2.4473,0;;-.3065,.9519,0;1.3131,.9519,0;-4.8541,1.5171,0;-5.3887,-.1304,0;-.5889,-.8082,0;-5.9233,-1.7779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;1.0014,0,0;-4.6458,.539,0;2.2646,1.2597,0;-5.8053,1.8257,0;-4.1112,2.1865,0;-5.1804,-1.1085,0;-6.3399,.1783,0;.5007,1.5426,0;-8.5311,-4.1278,0;-8.8466,-2.662,0;-7.1059,-4.5937,0;-7.7296,-1.654,0;-5.9875,-3.5873,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-6.258,-1.4064,0;-5.5886,-2.1493,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;2.3692,1.7486,0;2.6357,.9246,0;-6.1767,1.491,0;-5.9094,2.3148,0;-4.2153,2.6755,0;-4.7048,-1.2628,0;
Duplicates	CHEMBL5197548_m2_p0_t0;CHEMBL5222137_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197548_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197548_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197548_m2_p0_t0.sdf