CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34759 (11232)

Formula C₁₁H₆Cl₂N₂

MW 237.09

InChIKey FKLFBQCQQYDUAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.86018

PSA 39.58

MR 60.9637

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.21747

PM7_Total_Energy_ev -2337.22189

PM7_Electronic_Energy_ev -13105.79317

PM7_Dipole_Debye 7.66056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 236.3

PM7_COSMO_Volue_cubic_ang 256.32

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 2.945137781770663

OPENEYE_Name 4-(2,3-dichlorophenyl)-1~{H}-pyrrole-3-carbonitrile

SMILES C(#N)c1c[nH]cc1c2cccc(c2Cl)Cl

Canonical_SMILES N#Cc1c[nH]cc1c1cccc(c1Cl)Cl

InChI 1/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H

InChI_3D 1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H

AuxInfo 1/0/N:2,3,4,1,5,6,7,8,9,10,11,14,15,12,13/rA:21nCCCCCCCCCCCNNClClHHHHHH/rB:;d2;s2;;;s1d5;s3;d6s7s8;d4;d8s10;t1;s5s6;s10;s11;s2;s3;s4;s5;s6;s13;/rC:-.5888,-.8082,0;1.7624,-2.5361,0;1.1756,-1.7263,0;2.7577,-2.4386,0;-.3065,.9518,0;1.3133,.9518,0;;1.5883,-.8097,0;1.0015,0,0;3.1704,-1.522,0;2.5878,-.7029,0;-1.1777,-1.6165,0;.5008,1.5426,0;4.1656,-1.4245,0;2.9983,.2089,0;1.5572,-2.992,0;.6782,-1.7772,0;3.0493,-2.8447,0;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;

Duplicates ChEBI34759

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34759.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34759.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34759.sdf

Formula	C₁₁H₆Cl₂N₂
MW	237.09
InChIKey	FKLFBQCQQYDUAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.86018
PSA	39.58
MR	60.9637
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.21747
PM7_Total_Energy_ev	-2337.22189
PM7_Electronic_Energy_ev	-13105.79317
PM7_Dipole_Debye	7.66056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	236.3
PM7_COSMO_Volue_cubic_ang	256.32
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	2.945137781770663
OPENEYE_Name	4-(2,3-dichlorophenyl)-1~{H}-pyrrole-3-carbonitrile
SMILES	C(#N)c1c[nH]cc1c2cccc(c2Cl)Cl
Canonical_SMILES	N#Cc1c[nH]cc1c1cccc(c1Cl)Cl
InChI	1/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H
InChI_3D	1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H
AuxInfo	1/0/N:2,3,4,1,5,6,7,8,9,10,11,14,15,12,13/rA:21nCCCCCCCCCCCNNClClHHHHHH/rB:;d2;s2;;;s1d5;s3;d6s7s8;d4;d8s10;t1;s5s6;s10;s11;s2;s3;s4;s5;s6;s13;/rC:-.5888,-.8082,0;1.7624,-2.5361,0;1.1756,-1.7263,0;2.7577,-2.4386,0;-.3065,.9518,0;1.3133,.9518,0;;1.5883,-.8097,0;1.0015,0,0;3.1704,-1.522,0;2.5878,-.7029,0;-1.1777,-1.6165,0;.5008,1.5426,0;4.1656,-1.4245,0;2.9983,.2089,0;1.5572,-2.992,0;.6782,-1.7772,0;3.0493,-2.8447,0;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;
Duplicates	ChEBI34759
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34759.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34759.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34759.sdf