CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197164_t1 (2540016)

Formula C₁₁H₁₇N₃O

MW 207.27

InChIKey YXNXMSJSQQHMIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.3264

PSA 54.15

MR 63.163

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.74301

PM7_Total_Energy_ev -2429.98174

PM7_Electronic_Energy_ev -13570.29079

PM7_Dipole_Debye 6.3469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -2.007

PM7_COSMO_Area_square_ang 284.66

PM7_COSMO_Volue_cubic_ang 284.62

PM7_Electron_Affinity_ev 2.007

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 7.165

PM7_Global_Hardness_ev 3.5825

PM7_Global_Softness_ev 0.2791346824842987

PM7_Chemical_Potential_ev -5.5895

PM7_Electronigativity_ev 5.5895

PM7_Back_Donation_Energy_ev -0.895625

PM7_Electrophilicity_ev 4.360434089323099

OPENEYE_Name (~{N}~{E})-~{N}-[(1~{E},3~{E},5~{E})-undeca-1,3,5-trienyl]iminonitrous amide

SMILES C(=CC=CN=NN=O)C=CCCCCC

Canonical_SMILES CCCCC/C=C/C=C/C=C/N=N/N=O

InChI 1/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-11H,2-5H2,1H3

InChI_3D 1S/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-11H,2-5H2,1H3/b7-6+,9-8+,11-10+,13-12+

AuxInfo 1/0/N:8,10,11,9,6,5,2,1,3,4,7,12,14,13,15/rA:32nCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:s1;w1;s3;w2;s5;w4;;s6;s8;s9s10;s7;;w12s13;d13;s1;s2;s3;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;-.5,2.5981,0;-4,-5.1962,0;-2.5,-2.5981,0;-3.5,-4.3301,0;-3,-3.4641,0;0,3.4641,0;0,5.1962,0;-.5,4.3301,0;-.5,6.0622,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-1.75,-.433,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-1,2.5981,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-4.25,-5.6292,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.567,-3.7141,0;-3.433,-3.2141,0;

Duplicates CHEMBL5197164_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197164_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197164_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197164_t1.sdf

Formula	C₁₁H₁₇N₃O
MW	207.27
InChIKey	YXNXMSJSQQHMIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.3264
PSA	54.15
MR	63.163
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.74301
PM7_Total_Energy_ev	-2429.98174
PM7_Electronic_Energy_ev	-13570.29079
PM7_Dipole_Debye	6.3469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-2.007
PM7_COSMO_Area_square_ang	284.66
PM7_COSMO_Volue_cubic_ang	284.62
PM7_Electron_Affinity_ev	2.007
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	7.165
PM7_Global_Hardness_ev	3.5825
PM7_Global_Softness_ev	0.2791346824842987
PM7_Chemical_Potential_ev	-5.5895
PM7_Electronigativity_ev	5.5895
PM7_Back_Donation_Energy_ev	-0.895625
PM7_Electrophilicity_ev	4.360434089323099
OPENEYE_Name	(~{N}~{E})-~{N}-[(1~{E},3~{E},5~{E})-undeca-1,3,5-trienyl]iminonitrous amide
SMILES	C(=CC=CN=NN=O)C=CCCCCC
Canonical_SMILES	CCCCC/C=C/C=C/C=C/N=N/N=O
InChI	1/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-11H,2-5H2,1H3
InChI_3D	1S/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-11H,2-5H2,1H3/b7-6+,9-8+,11-10+,13-12+
AuxInfo	1/0/N:8,10,11,9,6,5,2,1,3,4,7,12,14,13,15/rA:32nCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:s1;w1;s3;w2;s5;w4;;s6;s8;s9s10;s7;;w12s13;d13;s1;s2;s3;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;-.5,2.5981,0;-4,-5.1962,0;-2.5,-2.5981,0;-3.5,-4.3301,0;-3,-3.4641,0;0,3.4641,0;0,5.1962,0;-.5,4.3301,0;-.5,6.0622,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-1.75,-.433,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-1,2.5981,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-4.25,-5.6292,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.567,-3.7141,0;-3.433,-3.2141,0;
Duplicates	CHEMBL5197164_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197164_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197164_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197164_t1.sdf