CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197548_m2_p0_t1 (2540427)

Formula C₁₆H₂₃N₆O₂

MW 331.4

InChIKey UAFKZBOQJUSIDU-DGOPPRLLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 3.5894

PSA 143.05

MR 92.9089

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.92612

PM7_Total_Energy_ev -3977.23985

PM7_Electronic_Energy_ev -33281.31318

PM7_Dipole_Debye 11.12194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.684

PM7_LUMO_Energy_ev -4.007

PM7_COSMO_Area_square_ang 323.05

PM7_COSMO_Volue_cubic_ang 403.63

PM7_Electron_Affinity_ev 4.007

PM7_Ionization_Energy_ev 11.684

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -7.8455

PM7_Electronigativity_ev 7.8455

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 8.01769835222092

OPENEYE_Name (~{Z})-[amino-(benzylcarbamoylamino)methylene]-[3-(2-amino-4-methyl-oxazol-5-yl)propyl]ammonium

SMILES c1ccc(cc1)CNC(=O)NC(=[NH+]CCCc2c(nc(o2)N)C)N

Canonical_SMILES O=C(N/C(=[NH]CCCc1oc(nc1C)N)/N)NCc1ccccc1

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)/p+1/fC16H23N6O2/h19-20,22H,17-18H2/q+1

InChI_3D 1S/C16H23N6O2/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/h2-4,6-7,19H,5,8-10,17H2,1H3,(H2,18,21)(H2,20,22,23)/b19-14-

AuxInfo 1/1/N:12,1,2,3,15,4,5,14,16,13,7,6,8,10,9,11,19,18,22,21,17,20,23,24/E:(3,4)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s7;s6;s8;s14;s15;s7d9;s9;s10;s10s11;s11s13;w10s16;d11;s8s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;/rC:-3.8773,9.4039,0;-4.6222,8.7366,0;-2.9252,9.098,0;-4.4128,7.7535,0;-2.7159,8.1149,0;-3.4586,7.4376,0;;-.3065,.9519,0;1.3131,.9519,0;-4.3195,3.1646,0;-3.7849,4.8121,0;-.5889,-.8082,0;-3.2503,6.4595,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;1.0014,0,0;2.2646,1.2597,0;-5.2707,3.4732,0;-3.5766,3.834,0;-3.042,5.4815,0;-4.1112,2.1865,0;-4.7361,5.1207,0;.5007,1.5426,0;-3.9815,9.8929,0;-5.0975,8.8916,0;-2.5543,9.4333,0;-4.7852,7.4199,0;-2.2398,7.9619,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-3.7393,6.3554,0;-2.7613,6.5637,0;-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;-5.6421,3.1385,0;-5.3748,3.9623,0;-3.101,3.6797,0;-2.5664,5.3271,0;-4.4826,1.8518,0;

Duplicates CHEMBL5197548_m2_p0_t1;CHEMBL5197548_m2_p7_t0;CHEMBL5197548_m2_p7_t1;CHEMBL5222137_p0_t1;CHEMBL5222137_p7_t0;CHEMBL5222137_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197548_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197548_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197548_m2_p0_t1.sdf

Formula	C₁₆H₂₃N₆O₂
MW	331.4
InChIKey	UAFKZBOQJUSIDU-DGOPPRLLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	3.5894
PSA	143.05
MR	92.9089
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.92612
PM7_Total_Energy_ev	-3977.23985
PM7_Electronic_Energy_ev	-33281.31318
PM7_Dipole_Debye	11.12194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.684
PM7_LUMO_Energy_ev	-4.007
PM7_COSMO_Area_square_ang	323.05
PM7_COSMO_Volue_cubic_ang	403.63
PM7_Electron_Affinity_ev	4.007
PM7_Ionization_Energy_ev	11.684
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-7.8455
PM7_Electronigativity_ev	7.8455
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	8.01769835222092
OPENEYE_Name	(~{Z})-[amino-(benzylcarbamoylamino)methylene]-[3-(2-amino-4-methyl-oxazol-5-yl)propyl]ammonium
SMILES	c1ccc(cc1)CNC(=O)NC(=[NH+]CCCc2c(nc(o2)N)C)N
Canonical_SMILES	O=C(N/C(=[NH]CCCc1oc(nc1C)N)/N)NCc1ccccc1
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)/p+1/fC16H23N6O2/h19-20,22H,17-18H2/q+1
InChI_3D	1S/C16H23N6O2/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/h2-4,6-7,19H,5,8-10,17H2,1H3,(H2,18,21)(H2,20,22,23)/b19-14-
AuxInfo	1/1/N:12,1,2,3,15,4,5,14,16,13,7,6,8,10,9,11,19,18,22,21,17,20,23,24/E:(3,4)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s7;s6;s8;s14;s15;s7d9;s9;s10;s10s11;s11s13;w10s16;d11;s8s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;/rC:-3.8773,9.4039,0;-4.6222,8.7366,0;-2.9252,9.098,0;-4.4128,7.7535,0;-2.7159,8.1149,0;-3.4586,7.4376,0;;-.3065,.9519,0;1.3131,.9519,0;-4.3195,3.1646,0;-3.7849,4.8121,0;-.5889,-.8082,0;-3.2503,6.4595,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;1.0014,0,0;2.2646,1.2597,0;-5.2707,3.4732,0;-3.5766,3.834,0;-3.042,5.4815,0;-4.1112,2.1865,0;-4.7361,5.1207,0;.5007,1.5426,0;-3.9815,9.8929,0;-5.0975,8.8916,0;-2.5543,9.4333,0;-4.7852,7.4199,0;-2.2398,7.9619,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-3.7393,6.3554,0;-2.7613,6.5637,0;-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;-5.6421,3.1385,0;-5.3748,3.9623,0;-3.101,3.6797,0;-2.5664,5.3271,0;-4.4826,1.8518,0;
Duplicates	CHEMBL5197548_m2_p0_t1;CHEMBL5197548_m2_p7_t0;CHEMBL5197548_m2_p7_t1;CHEMBL5222137_p0_t1;CHEMBL5222137_p7_t0;CHEMBL5222137_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197548_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197548_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197548_m2_p0_t1.sdf