CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34030 (10620)

Formula C₁₄H₁₀Cl₂O₂

MW 281.14

InChIKey OWEYKIWAZBBXJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

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 0

XLogP3 0

XLogP 3.93

logP 4.2923

PSA 40.46

MR 74.658

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.88003

PM7_Total_Energy_ev -2978.2712

PM7_Electronic_Energy_ev -18229.79686

PM7_Dipole_Debye 2.55331

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 276.31

PM7_COSMO_Volue_cubic_ang 309.94

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 8.953

PM7_Global_Hardness_ev 4.4765

PM7_Global_Softness_ev 0.22338880822070814

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -1.119125

PM7_Electrophilicity_ev 2.6084057019993296

OPENEYE_Name 4-[2,2-dichloro-1-(4-hydroxyphenyl)vinyl]phenol

SMILES c1cc(ccc1C(=C(Cl)Cl)c2ccc(cc2)O)O

Canonical_SMILES ClC(=C(c1ccc(cc1)O)c1ccc(cc1)O)Cl

InChI 1/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H

InChI_3D 1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,15,16/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18)/rA:28nCCCCCCCCCCCCCCOOClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;d13;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-.866,-2.25,0;0,3.0104,0;3.4731,-3.7552,0;-.866,-3.25,0;-1.7321,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.433,3.2604,0;3.9061,-3.5052,0;

Duplicates ChEBI34030

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34030.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34030.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34030.sdf

Formula	C₁₄H₁₀Cl₂O₂
MW	281.14
InChIKey	OWEYKIWAZBBXJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
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	0
XLogP3	0
XLogP	3.93
logP	4.2923
PSA	40.46
MR	74.658
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.88003
PM7_Total_Energy_ev	-2978.2712
PM7_Electronic_Energy_ev	-18229.79686
PM7_Dipole_Debye	2.55331
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	276.31
PM7_COSMO_Volue_cubic_ang	309.94
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	8.953
PM7_Global_Hardness_ev	4.4765
PM7_Global_Softness_ev	0.22338880822070814
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-1.119125
PM7_Electrophilicity_ev	2.6084057019993296
OPENEYE_Name	4-[2,2-dichloro-1-(4-hydroxyphenyl)vinyl]phenol
SMILES	c1cc(ccc1C(=C(Cl)Cl)c2ccc(cc2)O)O
Canonical_SMILES	ClC(=C(c1ccc(cc1)O)c1ccc(cc1)O)Cl
InChI	1/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H
InChI_3D	1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,15,16/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18)/rA:28nCCCCCCCCCCCCCCOOClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;d13;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-.866,-2.25,0;0,3.0104,0;3.4731,-3.7552,0;-.866,-3.25,0;-1.7321,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.433,3.2604,0;3.9061,-3.5052,0;
Duplicates	ChEBI34030
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34030.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34030.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34030.sdf