CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188850 (103131)

Formula C₈H₄Cl₂N₂

MW 199.04

InChIKey UMVYPMIZWHTLFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 17

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 3.11

logP 2.9366

PSA 25.78

MR 49.558

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.50026

PM7_Total_Energy_ev -1941.69048

PM7_Electronic_Energy_ev -9576.21293

PM7_Dipole_Debye 2.01974

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.765

PM7_LUMO_Energy_ev -1.995

PM7_COSMO_Area_square_ang 195.48

PM7_COSMO_Volue_cubic_ang 199.31

PM7_Electron_Affinity_ev 1.995

PM7_Ionization_Energy_ev 9.765

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -5.88

PM7_Electronigativity_ev 5.88

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 4.44972972972973

OPENEYE_Name 2,5-dichloroquinoxaline

SMILES c1cc2c(c(c1)Cl)ncc(n2)Cl

Canonical_SMILES Clc1cnc2c(n1)cccc2Cl

InChI 1/C8H4Cl2N2/c9-5-2-1-3-6-8(5)11-4-7(10)12-6/h1-4H

InChI_3D 1S/C8H4Cl2N2/c9-5-2-1-3-6-8(5)11-4-7(10)12-6/h1-4H

AuxInfo 1/0/N:1,3,2,4,7,5,8,6,11,12,9,10/rA:16nCCCCCCCCNNClClHHHH/rB:d1;s1;;s2;s5;d3s6;d4;s4d6;d5s8;s7;s8;s1;s2;s3;s4;/rC:;.8679,.5078,0;0,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;3.4735,.0022,0;2.6038,-1.5046,0;2.6012,.5067,0;.8676,-2.5035,0;4.3394,.5024,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2563,0;3.9078,-1.2536,0;

Duplicates ChEBI188850

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188850.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188850.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188850.sdf

Formula	C₈H₄Cl₂N₂
MW	199.04
InChIKey	UMVYPMIZWHTLFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	17
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	3.11
logP	2.9366
PSA	25.78
MR	49.558
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.50026
PM7_Total_Energy_ev	-1941.69048
PM7_Electronic_Energy_ev	-9576.21293
PM7_Dipole_Debye	2.01974
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.765
PM7_LUMO_Energy_ev	-1.995
PM7_COSMO_Area_square_ang	195.48
PM7_COSMO_Volue_cubic_ang	199.31
PM7_Electron_Affinity_ev	1.995
PM7_Ionization_Energy_ev	9.765
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-5.88
PM7_Electronigativity_ev	5.88
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	4.44972972972973
OPENEYE_Name	2,5-dichloroquinoxaline
SMILES	c1cc2c(c(c1)Cl)ncc(n2)Cl
Canonical_SMILES	Clc1cnc2c(n1)cccc2Cl
InChI	1/C8H4Cl2N2/c9-5-2-1-3-6-8(5)11-4-7(10)12-6/h1-4H
InChI_3D	1S/C8H4Cl2N2/c9-5-2-1-3-6-8(5)11-4-7(10)12-6/h1-4H
AuxInfo	1/0/N:1,3,2,4,7,5,8,6,11,12,9,10/rA:16nCCCCCCCCNNClClHHHH/rB:d1;s1;;s2;s5;d3s6;d4;s4d6;d5s8;s7;s8;s1;s2;s3;s4;/rC:;.8679,.5078,0;0,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;3.4735,.0022,0;2.6038,-1.5046,0;2.6012,.5067,0;.8676,-2.5035,0;4.3394,.5024,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2563,0;3.9078,-1.2536,0;
Duplicates	ChEBI188850
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188850.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188850.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188850.sdf