CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197164_t0 (2540015)

Formula C₁₁H₁₇N₃O

MW 207.27

InChIKey LHUQTZGIUIKTLZ-NDKGDYFDNA-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 3.4929

PSA 53.82

MR 64.7937

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.81474

PM7_Total_Energy_ev -2430.29978

PM7_Electronic_Energy_ev -13312.75917

PM7_Dipole_Debye 7.09135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 286.89

PM7_COSMO_Volue_cubic_ang 281.21

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -5.1705

PM7_Electronigativity_ev 5.1705

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 3.4482226557461626

OPENEYE_Name ~{N}-[(~{E})-[(2~{E},4~{E},6~{E})-undeca-2,4,6-trienylidene]amino]nitrous amide

SMILES C(=CC=CCCCC)C=CC=NNN=O

Canonical_SMILES CCCC/C=C/C=C/C=C/C=N/NN=O

InChI 1/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-11H,2-4H2,1H3,(H,13,15)/f/h13H

InChI_3D 1S/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-11H,2-4H2,1H3,(H,13,15)/b6-5+,8-7+,10-9+,12-11+

AuxInfo 1/1/N:8,10,11,9,6,5,2,1,3,4,7,12,14,13,15/F:m/rA:32nCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;s6;s8;s9s10;w7;;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;-.5,2.5981,0;-6,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-4,-1.7321,0;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;-1.75,-2.1651,0;-1,2.5981,0;-6,-1.2321,0;-6,-2.2321,0;-6.5,-1.7321,0;-3,-1.2321,0;-3,-2.2321,0;-5,-2.2321,0;-5,-1.2321,0;-4,-1.2321,0;-4,-2.2321,0;-1,4.3301,0;

Duplicates CHEMBL5197164_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197164_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197164_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197164_t0.sdf

Formula	C₁₁H₁₇N₃O
MW	207.27
InChIKey	LHUQTZGIUIKTLZ-NDKGDYFDNA-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	3.4929
PSA	53.82
MR	64.7937
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.81474
PM7_Total_Energy_ev	-2430.29978
PM7_Electronic_Energy_ev	-13312.75917
PM7_Dipole_Debye	7.09135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	286.89
PM7_COSMO_Volue_cubic_ang	281.21
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-5.1705
PM7_Electronigativity_ev	5.1705
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	3.4482226557461626
OPENEYE_Name	~{N}-[(~{E})-[(2~{E},4~{E},6~{E})-undeca-2,4,6-trienylidene]amino]nitrous amide
SMILES	C(=CC=CCCCC)C=CC=NNN=O
Canonical_SMILES	CCCC/C=C/C=C/C=C/C=N/NN=O
InChI	1/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-11H,2-4H2,1H3,(H,13,15)/f/h13H
InChI_3D	1S/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-11H,2-4H2,1H3,(H,13,15)/b6-5+,8-7+,10-9+,12-11+
AuxInfo	1/1/N:8,10,11,9,6,5,2,1,3,4,7,12,14,13,15/F:m/rA:32nCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;s6;s8;s9s10;w7;;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;-.5,2.5981,0;-6,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-4,-1.7321,0;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;-1.75,-2.1651,0;-1,2.5981,0;-6,-1.2321,0;-6,-2.2321,0;-6.5,-1.7321,0;-3,-1.2321,0;-3,-2.2321,0;-5,-2.2321,0;-5,-1.2321,0;-4,-1.2321,0;-4,-2.2321,0;-1,4.3301,0;
Duplicates	CHEMBL5197164_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197164_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197164_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197164_t0.sdf