CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188555_p0 (102858)

Formula C₁₆H₁₆N₆O₃

MW 340.34

InChIKey GQZYLXOSDIRFRS-HVXXBKQBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 0.6301

PSA 107.33

MR 97.2504

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.8991

PM7_Total_Energy_ev -4180.78234

PM7_Electronic_Energy_ev -32163.09427

PM7_Dipole_Debye 6.82702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 333.17

PM7_COSMO_Volue_cubic_ang 384.2

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 3.141819614169985

OPENEYE_Name (5~{Z})-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methyl-imidazol-2-yl]imino-3-methyl-imidazol-4-one

SMILES c1cc2c(cc1Cc3cn(c(n3)N=C4C(=O)N(C(=N4)N)C)C)OCO2

Canonical_SMILES NC1=N/C(=Nc2nc(cn2C)Cc2ccc3c(c2)OCO3)/C(=O)N1C

InChI 1/C16H16N6O3/c1-21-7-10(5-9-3-4-11-12(6-9)25-8-24-11)18-16(21)20-13-14(23)22(2)15(17)19-13/h3-4,6-7H,5,8H2,1-2H3,(H2,17,18,19,20)/f/h17H2

InChI_3D 1S/C16H16N6O3/c1-21-7-10(5-9-3-4-11-12(6-9)25-8-24-11)18-16(21)20-13-14(23)22(2)15(17)19-13/h3-4,6-7H,5,8H2,1-2H3,(H2,17,18,19,20)

AuxInfo 1/1/N:14,15,1,2,16,3,4,13,5,8,6,7,10,11,12,9,22,17,18,19,20,21,23,24,25/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;;;s10;;;;;s5s8;s8d9;s10d12;s9w10;s4s9s14;s11s12s15;s12;d11;s6s13;s7s13;s1;s2;s3;s4;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s22;s22;/rC:-.4646,-3.4883,0;-1.0532,-4.3038,0;-1.8664,-2.4639,0;;-.8712,-2.5684,0;-2.0525,-4.1901,0;-2.4596,-3.2689,0;.3065,-.9519,0;1.6196,0,0;3.4939,1.5164,0;4.4074,1.9232,0;3.3269,3.1297,0;-3.6736,-4.356,0;.8057,1.5907,0;5.0549,3.5846,0;-.2824,-1.7601,0;1.3079,-.9519,0;2.8258,2.2624,0;3.2847,.5386,0;.8072,.5907,0;4.3089,2.9186,0;2.9214,4.0437,0;5.2719,1.4206,0;-2.8028,-4.8617,0;-3.4615,-3.3714,0;.0326,-3.5405,0;-.8511,-4.7611,0;-2.0683,-2.0064,0;-.4756,.1543,0;-3.8781,-4.8122,0;-4.1487,-4.2002,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;4.7219,3.9576,0;5.3879,3.2116,0;5.4279,3.9176,0;-.6865,-1.4657,0;.1218,-2.0546,0;3.2158,4.4479,0;2.4242,4.0967,0;

Duplicates ChEBI188555_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188555_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188555_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188555_p0.sdf

Formula	C₁₆H₁₆N₆O₃
MW	340.34
InChIKey	GQZYLXOSDIRFRS-HVXXBKQBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	0.6301
PSA	107.33
MR	97.2504
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.8991
PM7_Total_Energy_ev	-4180.78234
PM7_Electronic_Energy_ev	-32163.09427
PM7_Dipole_Debye	6.82702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	333.17
PM7_COSMO_Volue_cubic_ang	384.2
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	3.141819614169985
OPENEYE_Name	(5~{Z})-2-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)-1-methyl-imidazol-2-yl]imino-3-methyl-imidazol-4-one
SMILES	c1cc2c(cc1Cc3cn(c(n3)N=C4C(=O)N(C(=N4)N)C)C)OCO2
Canonical_SMILES	NC1=N/C(=Nc2nc(cn2C)Cc2ccc3c(c2)OCO3)/C(=O)N1C
InChI	1/C16H16N6O3/c1-21-7-10(5-9-3-4-11-12(6-9)25-8-24-11)18-16(21)20-13-14(23)22(2)15(17)19-13/h3-4,6-7H,5,8H2,1-2H3,(H2,17,18,19,20)/f/h17H2
InChI_3D	1S/C16H16N6O3/c1-21-7-10(5-9-3-4-11-12(6-9)25-8-24-11)18-16(21)20-13-14(23)22(2)15(17)19-13/h3-4,6-7H,5,8H2,1-2H3,(H2,17,18,19,20)
AuxInfo	1/1/N:14,15,1,2,16,3,4,13,5,8,6,7,10,11,12,9,22,17,18,19,20,21,23,24,25/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;;;s10;;;;;s5s8;s8d9;s10d12;s9w10;s4s9s14;s11s12s15;s12;d11;s6s13;s7s13;s1;s2;s3;s4;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s22;s22;/rC:-.4646,-3.4883,0;-1.0532,-4.3038,0;-1.8664,-2.4639,0;;-.8712,-2.5684,0;-2.0525,-4.1901,0;-2.4596,-3.2689,0;.3065,-.9519,0;1.6196,0,0;3.4939,1.5164,0;4.4074,1.9232,0;3.3269,3.1297,0;-3.6736,-4.356,0;.8057,1.5907,0;5.0549,3.5846,0;-.2824,-1.7601,0;1.3079,-.9519,0;2.8258,2.2624,0;3.2847,.5386,0;.8072,.5907,0;4.3089,2.9186,0;2.9214,4.0437,0;5.2719,1.4206,0;-2.8028,-4.8617,0;-3.4615,-3.3714,0;.0326,-3.5405,0;-.8511,-4.7611,0;-2.0683,-2.0064,0;-.4756,.1543,0;-3.8781,-4.8122,0;-4.1487,-4.2002,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;4.7219,3.9576,0;5.3879,3.2116,0;5.4279,3.9176,0;-.6865,-1.4657,0;.1218,-2.0546,0;3.2158,4.4479,0;2.4242,4.0967,0;
Duplicates	ChEBI188555_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188555_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188555_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188555_p0.sdf