CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194678 (107854)

Formula C₁₀H₉ClN₂

MW 192.65

InChIKey CNNSWSHYGANWBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.9

PSA 25.78

MR 54.48

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.72512

PM7_Total_Energy_ev -1988.65594

PM7_Electronic_Energy_ev -11040.51228

PM7_Dipole_Debye 2.99606

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev -1.523

PM7_COSMO_Area_square_ang 213.38

PM7_COSMO_Volue_cubic_ang 219.36

PM7_Electron_Affinity_ev 1.523

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -5.553

PM7_Electronigativity_ev 5.553

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 3.825782754342432

OPENEYE_Name 6-chloro-2,3-dimethyl-quinoxaline

SMILES c1cc(cc2c1nc(c(n2)C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)nc(c(n2)C)C

InChI 1/C10H9ClN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3

InChI_3D 1S/C10H9ClN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3

AuxInfo 1/0/N:9,10,2,1,3,7,8,6,4,5,13,11,12/rA:22nCCCCCCCCCCNNClHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;s8;s4d7;s5d8;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3394,.5024,0;4.3408,-1.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;4.0893,.9354,0;4.5895,.0695,0;4.7723,.7525,0;4.5908,-1.0706,0;4.0907,-1.9366,0;4.7737,-1.7537,0;

Duplicates ChEBI194678

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194678.sdf

Formula	C₁₀H₉ClN₂
MW	192.65
InChIKey	CNNSWSHYGANWBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.9
PSA	25.78
MR	54.48
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.72512
PM7_Total_Energy_ev	-1988.65594
PM7_Electronic_Energy_ev	-11040.51228
PM7_Dipole_Debye	2.99606
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	-1.523
PM7_COSMO_Area_square_ang	213.38
PM7_COSMO_Volue_cubic_ang	219.36
PM7_Electron_Affinity_ev	1.523
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-5.553
PM7_Electronigativity_ev	5.553
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	3.825782754342432
OPENEYE_Name	6-chloro-2,3-dimethyl-quinoxaline
SMILES	c1cc(cc2c1nc(c(n2)C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)nc(c(n2)C)C
InChI	1/C10H9ClN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3
InChI_3D	1S/C10H9ClN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3
AuxInfo	1/0/N:9,10,2,1,3,7,8,6,4,5,13,11,12/rA:22nCCCCCCCCCCNNClHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;s8;s4d7;s5d8;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3394,.5024,0;4.3408,-1.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;4.0893,.9354,0;4.5895,.0695,0;4.7723,.7525,0;4.5908,-1.0706,0;4.0907,-1.9366,0;4.7737,-1.7537,0;
Duplicates	ChEBI194678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194678.sdf