CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106158_t0 (6465)

Formula C₁₁H₁₆N₆O

MW 248.29

InChIKey CCOQWVUQXNRKKP-RVQYIEHVNA-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 53.72123

PM7_Total_Energy_ev -2977.76717

PM7_Electronic_Energy_ev -19837.38015

PM7_Dipole_Debye 5.13965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev 0.64

PM7_COSMO_Area_square_ang 281.98

PM7_COSMO_Volue_cubic_ang 302.13

PM7_Electron_Affinity_ev -0.64

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 9.668

PM7_Global_Hardness_ev 4.834

PM7_Global_Softness_ev 0.2068680182043856

PM7_Chemical_Potential_ev -4.194

PM7_Electronigativity_ev 4.194

PM7_Back_Donation_Energy_ev -1.2085

PM7_Electrophilicity_ev 1.8193665701282582

OPENEYE_Name 1-cyano-3-[[(2~{S},5~{R})-5-(1~{H}-imidazol-4-yl)tetrahydrofuran-2-yl]methyl]-2-methyl-guanidine

SMILES C(#N)NC(=NC)NCC1CCC(O1)c2c[nH]cn2

Canonical_SMILES C/N=C(NC#N)/NC[C@@H]1CC[C@@H](O1)c1c[nH]cn1

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/h14-16H

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;d3s4;w5s10;s2s3;s1s5;s5s11;s8s9;s2;s3;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s15;s16;s17;/rC:-6.1164,-3.7663,0;;1.6196,0,0;.3065,-.9519,0;-4.4225,-4.1278,0;.1423,-2.8657,0;-.0678,-3.8449,0;-.724,-2.3663,0;-1.0638,-3.9501,0;-4.9563,-2.4801,0;-2.7286,-4.4894,0;-6.859,-3.0965,0;1.3079,-.9519,0;-4.2138,-3.1499,0;.8072,.5907,0;-5.3739,-4.436,0;-3.68,-4.7976,0;-1.471,-3.0317,0;-.4756,.1543,0;2.0953,.1539,0;.6177,-3.0207,0;.3458,-2.4089,0;-.068,-4.3449,0;.4294,-3.8977,0;-1.0945,-2.0305,0;-.96,-4.4392,0;-5.2912,-2.8514,0;-4.6215,-2.1088,0;-5.3276,-2.1452,0;-2.8827,-4.0137,0;-2.5745,-4.9651,0;.8064,1.0907,0;-5.4782,-4.925,0;-3.7843,-5.2866,0;

Duplicates CHEMBL106158_t0;CHEMBL106570_t0;CHEMBL108649_t0;CHEMBL321860_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106158_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106158_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106158_t0.sdf

Formula	C₁₁H₁₆N₆O
MW	248.29
InChIKey	CCOQWVUQXNRKKP-RVQYIEHVNA-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	53.72123
PM7_Total_Energy_ev	-2977.76717
PM7_Electronic_Energy_ev	-19837.38015
PM7_Dipole_Debye	5.13965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	0.64
PM7_COSMO_Area_square_ang	281.98
PM7_COSMO_Volue_cubic_ang	302.13
PM7_Electron_Affinity_ev	-0.64
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	9.668
PM7_Global_Hardness_ev	4.834
PM7_Global_Softness_ev	0.2068680182043856
PM7_Chemical_Potential_ev	-4.194
PM7_Electronigativity_ev	4.194
PM7_Back_Donation_Energy_ev	-1.2085
PM7_Electrophilicity_ev	1.8193665701282582
OPENEYE_Name	1-cyano-3-[[(2~{S},5~{R})-5-(1~{H}-imidazol-4-yl)tetrahydrofuran-2-yl]methyl]-2-methyl-guanidine
SMILES	C(#N)NC(=NC)NCC1CCC(O1)c2c[nH]cn2
Canonical_SMILES	C/N=C(NC#N)/NC[C@@H]1CC[C@@H](O1)c1c[nH]cn1
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/h14-16H
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;d3s4;w5s10;s2s3;s1s5;s5s11;s8s9;s2;s3;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s15;s16;s17;/rC:-6.1164,-3.7663,0;;1.6196,0,0;.3065,-.9519,0;-4.4225,-4.1278,0;.1423,-2.8657,0;-.0678,-3.8449,0;-.724,-2.3663,0;-1.0638,-3.9501,0;-4.9563,-2.4801,0;-2.7286,-4.4894,0;-6.859,-3.0965,0;1.3079,-.9519,0;-4.2138,-3.1499,0;.8072,.5907,0;-5.3739,-4.436,0;-3.68,-4.7976,0;-1.471,-3.0317,0;-.4756,.1543,0;2.0953,.1539,0;.6177,-3.0207,0;.3458,-2.4089,0;-.068,-4.3449,0;.4294,-3.8977,0;-1.0945,-2.0305,0;-.96,-4.4392,0;-5.2912,-2.8514,0;-4.6215,-2.1088,0;-5.3276,-2.1452,0;-2.8827,-4.0137,0;-2.5745,-4.9651,0;.8064,1.0907,0;-5.4782,-4.925,0;-3.7843,-5.2866,0;
Duplicates	CHEMBL106158_t0;CHEMBL106570_t0;CHEMBL108649_t0;CHEMBL321860_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106158_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106158_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106158_t0.sdf