CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183443 (98254)

Formula C₁₆H₁₉N₃O

MW 269.35

InChIKey FWMYHNZVRANXGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.0345

PSA 46.09

MR 79.3565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.53948

PM7_Total_Energy_ev -3075.20061

PM7_Electronic_Energy_ev -22417.05447

PM7_Dipole_Debye 3.74923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -1.626

PM7_COSMO_Area_square_ang 296.05

PM7_COSMO_Volue_cubic_ang 335.06

PM7_Electron_Affinity_ev 1.626

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -5.445

PM7_Electronigativity_ev 5.445

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 3.8816476826394344

OPENEYE_Name ~{N}-cyclohexyl-~{N}-methyl-quinoxaline-6-carboxamide

SMILES c1cc2c(cc1C(=O)N(C3CCCCC3)C)nccn2

Canonical_SMILES CN(C(=O)c1ccc2c(c1)nccn2)C1CCCCC1

InChI 1/C16H19N3O/c1-19(13-5-3-2-4-6-13)16(20)12-7-8-14-15(11-12)18-10-9-17-14/h7-11,13H,2-6H2,1H3

InChI_3D 1S/C16H19N3O/c1-19(13-5-3-2-4-6-13)16(20)12-7-8-14-15(11-12)18-10-9-17-14/h7-11,13H,2-6H2,1H3

AuxInfo 1/0/N:16,10,11,12,13,14,1,2,4,5,3,6,15,7,8,9,17,18,19,20/E:(3,4)(5,6)/rA:39nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3s7;s6;;s10;s10;s11;s12;s13s14;;s4d7;s5d8;s9s15s16;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;/rC:;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-1.5143,-1.8829,0;-5.0068,-3.4098,0;-4.3658,-2.6422,0;-4.6681,-4.3507,0;-3.376,-2.8173,0;-3.6782,-4.5258,0;-3.0272,-3.76,0;-.6461,-3.3816,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.5129,-2.8829,0;-2.381,-1.3841,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-5.4402,-3.6592,0;-5.3284,-3.0269,0;-4.7992,-2.3928,0;-4.195,-2.1723,0;-4.6688,-4.8507,0;-5.1607,-4.4363,0;-3.3767,-2.3173,0;-2.8839,-2.7288,0;-3.2463,-4.7777,0;-3.8504,-4.9952,0;-2.7067,-4.1438,0;-.8955,-3.815,0;-.3968,-2.9483,0;-.2128,-3.631,0;

Duplicates ChEBI183443

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183443.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183443.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183443.sdf

Formula	C₁₆H₁₉N₃O
MW	269.35
InChIKey	FWMYHNZVRANXGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.0345
PSA	46.09
MR	79.3565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.53948
PM7_Total_Energy_ev	-3075.20061
PM7_Electronic_Energy_ev	-22417.05447
PM7_Dipole_Debye	3.74923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-1.626
PM7_COSMO_Area_square_ang	296.05
PM7_COSMO_Volue_cubic_ang	335.06
PM7_Electron_Affinity_ev	1.626
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-5.445
PM7_Electronigativity_ev	5.445
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	3.8816476826394344
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-quinoxaline-6-carboxamide
SMILES	c1cc2c(cc1C(=O)N(C3CCCCC3)C)nccn2
Canonical_SMILES	CN(C(=O)c1ccc2c(c1)nccn2)C1CCCCC1
InChI	1/C16H19N3O/c1-19(13-5-3-2-4-6-13)16(20)12-7-8-14-15(11-12)18-10-9-17-14/h7-11,13H,2-6H2,1H3
InChI_3D	1S/C16H19N3O/c1-19(13-5-3-2-4-6-13)16(20)12-7-8-14-15(11-12)18-10-9-17-14/h7-11,13H,2-6H2,1H3
AuxInfo	1/0/N:16,10,11,12,13,14,1,2,4,5,3,6,15,7,8,9,17,18,19,20/E:(3,4)(5,6)/rA:39nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3s7;s6;;s10;s10;s11;s12;s13s14;;s4d7;s5d8;s9s15s16;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;/rC:;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-1.5143,-1.8829,0;-5.0068,-3.4098,0;-4.3658,-2.6422,0;-4.6681,-4.3507,0;-3.376,-2.8173,0;-3.6782,-4.5258,0;-3.0272,-3.76,0;-.6461,-3.3816,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.5129,-2.8829,0;-2.381,-1.3841,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-5.4402,-3.6592,0;-5.3284,-3.0269,0;-4.7992,-2.3928,0;-4.195,-2.1723,0;-4.6688,-4.8507,0;-5.1607,-4.4363,0;-3.3767,-2.3173,0;-2.8839,-2.7288,0;-3.2463,-4.7777,0;-3.8504,-4.9952,0;-2.7067,-4.1438,0;-.8955,-3.815,0;-.3968,-2.9483,0;-.2128,-3.631,0;
Duplicates	ChEBI183443
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183443.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183443.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183443.sdf