CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108103_m2_p0_t0 (8665)

Formula C₁₆H₂₁N₆O

MW 313.38

InChIKey RTIWHLSNWZFREI-UCMAGDEDNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 1.2617

PSA 67.87

MR 97.8194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 240.40072

PM7_Total_Energy_ev -3651.7591

PM7_Electronic_Energy_ev -26186.46946

PM7_Dipole_Debye 21.10721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.16

PM7_LUMO_Energy_ev -4.458

PM7_COSMO_Area_square_ang 360.94

PM7_COSMO_Volue_cubic_ang 382.16

PM7_Electron_Affinity_ev 4.458

PM7_Ionization_Energy_ev 10.16

PM7_Energy_Gap_ev 5.702

PM7_Global_Hardness_ev 2.851

PM7_Global_Softness_ev 0.350754121360926

PM7_Chemical_Potential_ev -7.309

PM7_Electronigativity_ev 7.309

PM7_Back_Donation_Energy_ev -0.71275

PM7_Electrophilicity_ev 9.3689023149772

OPENEYE_Name ~{N}-[(~{E})-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methyleneamino]-4,5-dihydro-1~{H}-imidazol-2-amine

SMILES c1cc(ccc1C=NNC2=NCCN2)OCc3n(cc[n+]3C)C

Canonical_SMILES Cn1ccn(c1COc1ccc(cc1)/C=N/NC1=NCCN1)C

InChI 1/C16H21N6O/c1-21-9-10-22(2)15(21)12-23-14-5-3-13(4-6-14)11-19-20-16-17-7-8-18-16/h3-6,9-11H,7-8,12H2,1-2H3,(H2,17,18,20)/q+1/f/h17,20H

InChI_3D 1S/C16H21N6O/c1-21-9-10-22(2)15(21)12-23-14-5-3-13(4-6-14)11-19-20-16-17-7-8-18-16/h3-6,9-11H,7-8,12H2,1-2H3,(H2,17,18,20)/b19-11+

AuxInfo 1/1/N:14,15,1,2,3,4,12,13,5,6,11,16,7,8,9,10,17,21,18,22,19,20,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(21,22)/F:14,15,1,2,3,4,13,12,5,6,11,16,7,8,9,10,21,17,18,22,19,20,23/E:(1,2)(3,4)(5,6)(9,10)(21,22)/CRV:22+1/rA:44nCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7;;s12;;;s9;d10s12;w11;s5s9s14;s6d9s15;s10s13;s10s18;s8s16;s1;s2;s3;s4;s5;s6;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s21;s22;/rC:4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;;-.3065,.9519,0;5.4505,-.4499,0;3.9583,.8973,0;1.3131,.9519,0;8.838,-1.1746,0;6.1928,-1.12,0;10.1511,-.2227,0;10.4576,-1.1746,0;1.5883,-.8097,0;.4992,2.5426,0;2.2646,1.2597,0;9.1497,-.2227,0;7.1442,-.8123,0;1.0014,0,0;.5007,1.5426,0;9.6504,-1.7653,0;7.8865,-1.4824,0;3.216,1.5674,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;-.2944,-.4041,0;-.7821,1.1062,0;6.0882,-1.609,0;10.0992,.2746,0;10.6403,-.1196,0;10.9145,-.9716,0;10.7082,-1.6073,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1107,1.7354,0;2.4184,.7839,0;9.6511,-2.2653,0;7.7819,-1.9713,0;

Duplicates CHEMBL108103_m2_p0_t0;CHEMBL1626687_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108103_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108103_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108103_m2_p0_t0.sdf

Formula	C₁₆H₂₁N₆O
MW	313.38
InChIKey	RTIWHLSNWZFREI-UCMAGDEDNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	1.2617
PSA	67.87
MR	97.8194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	240.40072
PM7_Total_Energy_ev	-3651.7591
PM7_Electronic_Energy_ev	-26186.46946
PM7_Dipole_Debye	21.10721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.16
PM7_LUMO_Energy_ev	-4.458
PM7_COSMO_Area_square_ang	360.94
PM7_COSMO_Volue_cubic_ang	382.16
PM7_Electron_Affinity_ev	4.458
PM7_Ionization_Energy_ev	10.16
PM7_Energy_Gap_ev	5.702
PM7_Global_Hardness_ev	2.851
PM7_Global_Softness_ev	0.350754121360926
PM7_Chemical_Potential_ev	-7.309
PM7_Electronigativity_ev	7.309
PM7_Back_Donation_Energy_ev	-0.71275
PM7_Electrophilicity_ev	9.3689023149772
OPENEYE_Name	~{N}-[(~{E})-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methyleneamino]-4,5-dihydro-1~{H}-imidazol-2-amine
SMILES	c1cc(ccc1C=NNC2=NCCN2)OCc3n(cc[n+]3C)C
Canonical_SMILES	Cn1ccn(c1COc1ccc(cc1)/C=N/NC1=NCCN1)C
InChI	1/C16H21N6O/c1-21-9-10-22(2)15(21)12-23-14-5-3-13(4-6-14)11-19-20-16-17-7-8-18-16/h3-6,9-11H,7-8,12H2,1-2H3,(H2,17,18,20)/q+1/f/h17,20H
InChI_3D	1S/C16H21N6O/c1-21-9-10-22(2)15(21)12-23-14-5-3-13(4-6-14)11-19-20-16-17-7-8-18-16/h3-6,9-11H,7-8,12H2,1-2H3,(H2,17,18,20)/b19-11+
AuxInfo	1/1/N:14,15,1,2,3,4,12,13,5,6,11,16,7,8,9,10,17,21,18,22,19,20,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(21,22)/F:14,15,1,2,3,4,13,12,5,6,11,16,7,8,9,10,21,17,18,22,19,20,23/E:(1,2)(3,4)(5,6)(9,10)(21,22)/CRV:22+1/rA:44nCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7;;s12;;;s9;d10s12;w11;s5s9s14;s6d9s15;s10s13;s10s18;s8s16;s1;s2;s3;s4;s5;s6;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s21;s22;/rC:4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;;-.3065,.9519,0;5.4505,-.4499,0;3.9583,.8973,0;1.3131,.9519,0;8.838,-1.1746,0;6.1928,-1.12,0;10.1511,-.2227,0;10.4576,-1.1746,0;1.5883,-.8097,0;.4992,2.5426,0;2.2646,1.2597,0;9.1497,-.2227,0;7.1442,-.8123,0;1.0014,0,0;.5007,1.5426,0;9.6504,-1.7653,0;7.8865,-1.4824,0;3.216,1.5674,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;-.2944,-.4041,0;-.7821,1.1062,0;6.0882,-1.609,0;10.0992,.2746,0;10.6403,-.1196,0;10.9145,-.9716,0;10.7082,-1.6073,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1107,1.7354,0;2.4184,.7839,0;9.6511,-2.2653,0;7.7819,-1.9713,0;
Duplicates	CHEMBL108103_m2_p0_t0;CHEMBL1626687_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108103_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108103_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108103_m2_p0_t0.sdf