CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106158_t1 (6466)

Formula C₁₁H₁₆N₆O

MW 248.29

InChIKey CCOQWVUQXNRKKP-TXSGWPFENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP 1.05768

PSA 98.12

MR 65.2111

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.39027

PM7_Total_Energy_ev -2977.81138

PM7_Electronic_Energy_ev -19942.27799

PM7_Dipole_Debye 4.343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev 0.532

PM7_COSMO_Area_square_ang 281.03

PM7_COSMO_Volue_cubic_ang 304.23

PM7_Electron_Affinity_ev -0.532

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 9.751

PM7_Global_Hardness_ev 4.8755

PM7_Global_Softness_ev 0.20510716849553892

PM7_Chemical_Potential_ev -4.3435

PM7_Electronigativity_ev 4.3435

PM7_Back_Donation_Energy_ev -1.218875

PM7_Electrophilicity_ev 1.9347751256281407

OPENEYE_Name 1-cyano-3-[[(2~{S},5~{R})-5-(1~{H}-imidazol-5-yl)tetrahydrofuran-2-yl]methyl]-2-methyl-guanidine

SMILES C(#N)NC(=NC)NCC1CCC(O1)c2cnc[nH]2

Canonical_SMILES C/N=C(NC#N)/NC[C@@H]1CC[C@@H](O1)c1cnc[nH]1

InChI 1/C11H16N6O/c1-13-11(16-6-12)15-4-8-2-3-10(18-8)9-5-14-7-17-9/h5,7-8,10H,2-4H2,1H3,(H,14,17)(H2,13,15,16)/f/h15-17H

InChI_3D 1S/C11H16N6O/c1-13-11(16-6-12)15-4-8-2-3-10(18-8)9-5-14-7-17-9/h5,7-8,10H,2-4H2,1H3,(H,14,17)(H2,13,15,16)/t8-,10+/m0/s1

AuxInfo 1/1/N:10,7,6,11,2,1,3,9,4,8,5,12,14,15,17,16,13,18/F:m/rA:34cCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:;;d2;;;s6;s4s6;s7;;s9;t1;s3s4;w5s10;s2d3;s1s5;s5s11;s8s9;s2;s3;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s13;s16;s17;/rC:-8.2286,2.7546,0;;1.3131,.9519,0;-.3065,.9519,0;-6.5344,2.3943,0;-1.5629,2.4049,0;-2.3078,3.0743,0;-1.9711,1.492,0;-3.1759,2.5747,0;-7.0695,4.0416,0;-4.8403,2.0341,0;-8.9717,3.4237,0;.5007,1.5426,0;-6.3264,3.3724,0;1.0014,0,0;-7.4855,2.0854,0;-5.7913,1.7251,0;-2.9664,1.5922,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.269,2.8094,0;-1.13,2.1545,0;-2.6014,3.4789,0;-1.9363,3.4089,0;-2.0738,1.0027,0;-3.3789,3.0316,0;-7.4041,3.6701,0;-6.7349,4.4132,0;-7.4411,4.3762,0;-4.9947,2.5096,0;-4.6858,1.5585,0;.4999,2.0426,0;-7.5895,1.5963,0;-5.8953,1.2361,0;

Duplicates CHEMBL106158_t1;CHEMBL106570_t1;CHEMBL108649_t1;CHEMBL321860_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106158_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106158_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106158_t1.sdf

Formula	C₁₁H₁₆N₆O
MW	248.29
InChIKey	CCOQWVUQXNRKKP-TXSGWPFENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	1.05768
PSA	98.12
MR	65.2111
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.39027
PM7_Total_Energy_ev	-2977.81138
PM7_Electronic_Energy_ev	-19942.27799
PM7_Dipole_Debye	4.343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	0.532
PM7_COSMO_Area_square_ang	281.03
PM7_COSMO_Volue_cubic_ang	304.23
PM7_Electron_Affinity_ev	-0.532
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	9.751
PM7_Global_Hardness_ev	4.8755
PM7_Global_Softness_ev	0.20510716849553892
PM7_Chemical_Potential_ev	-4.3435
PM7_Electronigativity_ev	4.3435
PM7_Back_Donation_Energy_ev	-1.218875
PM7_Electrophilicity_ev	1.9347751256281407
OPENEYE_Name	1-cyano-3-[[(2~{S},5~{R})-5-(1~{H}-imidazol-5-yl)tetrahydrofuran-2-yl]methyl]-2-methyl-guanidine
SMILES	C(#N)NC(=NC)NCC1CCC(O1)c2cnc[nH]2
Canonical_SMILES	C/N=C(NC#N)/NC[C@@H]1CC[C@@H](O1)c1cnc[nH]1
InChI	1/C11H16N6O/c1-13-11(16-6-12)15-4-8-2-3-10(18-8)9-5-14-7-17-9/h5,7-8,10H,2-4H2,1H3,(H,14,17)(H2,13,15,16)/f/h15-17H
InChI_3D	1S/C11H16N6O/c1-13-11(16-6-12)15-4-8-2-3-10(18-8)9-5-14-7-17-9/h5,7-8,10H,2-4H2,1H3,(H,14,17)(H2,13,15,16)/t8-,10+/m0/s1
AuxInfo	1/1/N:10,7,6,11,2,1,3,9,4,8,5,12,14,15,17,16,13,18/F:m/rA:34cCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:;;d2;;;s6;s4s6;s7;;s9;t1;s3s4;w5s10;s2d3;s1s5;s5s11;s8s9;s2;s3;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s13;s16;s17;/rC:-8.2286,2.7546,0;;1.3131,.9519,0;-.3065,.9519,0;-6.5344,2.3943,0;-1.5629,2.4049,0;-2.3078,3.0743,0;-1.9711,1.492,0;-3.1759,2.5747,0;-7.0695,4.0416,0;-4.8403,2.0341,0;-8.9717,3.4237,0;.5007,1.5426,0;-6.3264,3.3724,0;1.0014,0,0;-7.4855,2.0854,0;-5.7913,1.7251,0;-2.9664,1.5922,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.269,2.8094,0;-1.13,2.1545,0;-2.6014,3.4789,0;-1.9363,3.4089,0;-2.0738,1.0027,0;-3.3789,3.0316,0;-7.4041,3.6701,0;-6.7349,4.4132,0;-7.4411,4.3762,0;-4.9947,2.5096,0;-4.6858,1.5585,0;.4999,2.0426,0;-7.5895,1.5963,0;-5.8953,1.2361,0;
Duplicates	CHEMBL106158_t1;CHEMBL106570_t1;CHEMBL108649_t1;CHEMBL321860_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106158_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106158_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106158_t1.sdf