CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35004 (11415)

Formula C₁₅H₁₂Cl₄O₂

MW 366.07

InChIKey KYPYTERUKNKOLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 6.0373

PSA 40.46

MR 89.478

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.32538

PM7_Total_Energy_ev -3662.57459

PM7_Electronic_Energy_ev -24949.82545

PM7_Dipole_Debye 2.07301

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 328.43

PM7_COSMO_Volue_cubic_ang 375.75

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -5.217

PM7_Electronigativity_ev 5.217

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 3.1435769230769233

OPENEYE_Name 2,6-dichloro-4-[1-(3,5-dichloro-4-hydroxy-phenyl)-1-methyl-ethyl]phenol

SMILES c1c(cc(c(c1Cl)O)Cl)C(c2cc(c(c(c2)Cl)O)Cl)(C)C

Canonical_SMILES CC(c1cc(Cl)c(c(c1)Cl)O)(c1cc(Cl)c(c(c1)Cl)O)C

InChI 1/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

InChI_3D 1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,9,10,11,12,7,8,15,18,19,20,21,16,17/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17,18,19)(20,21)/rA:33nCCCCCCCCCCCCCCCOOClClClClHHHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d7;d2s7;s3d8;d4s8;;;s5s6s13s14;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;-.8675,1.5027,0;-3.2471,-1.881,0;-4.1191,-.3809,0;-.8675,.4975,0;-3.2471,-.881,0;.8675,1.5027,0;-4.9822,-1.8859,0;.8675,.4975,0;0,2.0104,0;-4.1102,-2.386,0;-4.991,-.8808,0;-2.2341,.8615,0;-1.2315,-.8691,0;-1.7328,-.0038,0;1.735,2.0001,0;-5.8453,-2.391,0;1.7328,-.0038,0;0,3.0104,0;-4.1059,-3.386,0;-5.8585,-.3834,0;0,-.5,0;-1.3012,1.7514,0;-2.8133,-2.1297,0;-4.119,.1191,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.6667,.6109,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-.9809,-1.3017,0;1.7365,2.5001,0;-6.2797,-2.1435,0;

Duplicates ChEBI35004

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35004.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35004.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35004.sdf

Formula	C₁₅H₁₂Cl₄O₂
MW	366.07
InChIKey	KYPYTERUKNKOLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	6.0373
PSA	40.46
MR	89.478
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.32538
PM7_Total_Energy_ev	-3662.57459
PM7_Electronic_Energy_ev	-24949.82545
PM7_Dipole_Debye	2.07301
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	328.43
PM7_COSMO_Volue_cubic_ang	375.75
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-5.217
PM7_Electronigativity_ev	5.217
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	3.1435769230769233
OPENEYE_Name	2,6-dichloro-4-[1-(3,5-dichloro-4-hydroxy-phenyl)-1-methyl-ethyl]phenol
SMILES	c1c(cc(c(c1Cl)O)Cl)C(c2cc(c(c(c2)Cl)O)Cl)(C)C
Canonical_SMILES	CC(c1cc(Cl)c(c(c1)Cl)O)(c1cc(Cl)c(c(c1)Cl)O)C
InChI	1/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
InChI_3D	1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,9,10,11,12,7,8,15,18,19,20,21,16,17/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17,18,19)(20,21)/rA:33nCCCCCCCCCCCCCCCOOClClClClHHHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d7;d2s7;s3d8;d4s8;;;s5s6s13s14;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;-.8675,1.5027,0;-3.2471,-1.881,0;-4.1191,-.3809,0;-.8675,.4975,0;-3.2471,-.881,0;.8675,1.5027,0;-4.9822,-1.8859,0;.8675,.4975,0;0,2.0104,0;-4.1102,-2.386,0;-4.991,-.8808,0;-2.2341,.8615,0;-1.2315,-.8691,0;-1.7328,-.0038,0;1.735,2.0001,0;-5.8453,-2.391,0;1.7328,-.0038,0;0,3.0104,0;-4.1059,-3.386,0;-5.8585,-.3834,0;0,-.5,0;-1.3012,1.7514,0;-2.8133,-2.1297,0;-4.119,.1191,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.6667,.6109,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-.9809,-1.3017,0;1.7365,2.5001,0;-6.2797,-2.1435,0;
Duplicates	ChEBI35004
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35004.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35004.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35004.sdf