CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00793 (894)

Formula C₉H₄Cl₃IO

MW 361.39

InChIKey CTETYYAZBPJBHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 4.4215

PSA 9.23

MR 68.703

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.06478

PM7_Total_Energy_ev -2476.39074

PM7_Electronic_Energy_ev -12266.62625

PM7_Dipole_Debye 2.48757

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 271.36

PM7_COSMO_Volue_cubic_ang 280.22

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 3.222305731900867

OPENEYE_Name 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene

SMILES C(#CI)COc1cc(c(cc1Cl)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c(cc1OCC#CI)Cl

InChI 1/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2

InChI_3D 1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2

AuxInfo 1/0/N:1,2,9,4,3,8,6,7,5,13,11,12,14,10/rA:18nCCCCCCCCCOClClClIHHHH/rB:t1;;;d3;s3;d4s5;s4d6;s1;s5s9;s6;s7;s8;s2;s3;s4;s9;s9;/rC:1.7321,-2,0;2.5981,-2.5,0;-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,-1.5,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;3.4641,-3,0;-1.3001,.2469,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;

Duplicates DB00793

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00793.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00793.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00793.sdf

Formula	C₉H₄Cl₃IO
MW	361.39
InChIKey	CTETYYAZBPJBHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	4.4215
PSA	9.23
MR	68.703
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.06478
PM7_Total_Energy_ev	-2476.39074
PM7_Electronic_Energy_ev	-12266.62625
PM7_Dipole_Debye	2.48757
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	271.36
PM7_COSMO_Volue_cubic_ang	280.22
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	3.222305731900867
OPENEYE_Name	1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene
SMILES	C(#CI)COc1cc(c(cc1Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(cc1OCC#CI)Cl
InChI	1/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2
InChI_3D	1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2
AuxInfo	1/0/N:1,2,9,4,3,8,6,7,5,13,11,12,14,10/rA:18nCCCCCCCCCOClClClIHHHH/rB:t1;;;d3;s3;d4s5;s4d6;s1;s5s9;s6;s7;s8;s2;s3;s4;s9;s9;/rC:1.7321,-2,0;2.5981,-2.5,0;-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,-1.5,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;3.4641,-3,0;-1.3001,.2469,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;
Duplicates	DB00793
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00793.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00793.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00793.sdf