CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34436 (10950)

Formula C₁₅H₁₂Cl₂O₂

MW 295.16

InChIKey GZADQGXCIZUJOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.5953

PSA 29.46

MR 79.127

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.37315

PM7_Total_Energy_ev -3127.76796

PM7_Electronic_Energy_ev -19942.53191

PM7_Dipole_Debye 2.70214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 296.62

PM7_COSMO_Volue_cubic_ang 332.22

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 2.416315524529981

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

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

Canonical_SMILES COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(cc1)O

InChI 1/C15H12Cl2O2/c1-19-13-8-4-11(5-9-13)14(15(16)17)10-2-6-12(18)7-3-10/h2-9,18H,1H3

InChI_3D 1S/C15H12Cl2O2/c1-19-13-8-4-11(5-9-13)14(15(16)17)10-2-6-12(18)7-3-10/h2-9,18H,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,16,17/E:(2,3)(4,5)(6,7)(8,9)(16,17)/rA:31nCCCCCCCCCCCCCCCOOClClHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;d13;;s11;s12s15;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-2.3801,-1.3725,0;-1.5126,-2.875,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2507,-1.8751,0;-2.3832,-3.3776,0;;-1.5155,-1.875,0;0,2.0104,0;-3.2566,-2.8802,0;0,-1,0;.866,-1.5,0;-4.9887,-2.8802,0;0,3.0104,0;-4.1226,-3.3802,0;.866,-2.5,0;1.7321,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3794,-.8725,0;-1.0793,-3.1244,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6829,-1.6238,0;-2.3817,-3.8776,0;-4.7387,-2.4472,0;-5.2387,-3.3132,0;-5.4217,-2.6302,0;-.433,3.2604,0;

Duplicates ChEBI34436

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34436.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34436.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34436.sdf

Formula	C₁₅H₁₂Cl₂O₂
MW	295.16
InChIKey	GZADQGXCIZUJOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.5953
PSA	29.46
MR	79.127
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.37315
PM7_Total_Energy_ev	-3127.76796
PM7_Electronic_Energy_ev	-19942.53191
PM7_Dipole_Debye	2.70214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	296.62
PM7_COSMO_Volue_cubic_ang	332.22
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	2.416315524529981
OPENEYE_Name	4-[2,2-dichloro-1-(4-methoxyphenyl)vinyl]phenol
SMILES	c1cc(ccc1C(=C(Cl)Cl)c2ccc(cc2)OC)O
Canonical_SMILES	COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(cc1)O
InChI	1/C15H12Cl2O2/c1-19-13-8-4-11(5-9-13)14(15(16)17)10-2-6-12(18)7-3-10/h2-9,18H,1H3
InChI_3D	1S/C15H12Cl2O2/c1-19-13-8-4-11(5-9-13)14(15(16)17)10-2-6-12(18)7-3-10/h2-9,18H,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,16,17/E:(2,3)(4,5)(6,7)(8,9)(16,17)/rA:31nCCCCCCCCCCCCCCCOOClClHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;d13;;s11;s12s15;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-2.3801,-1.3725,0;-1.5126,-2.875,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2507,-1.8751,0;-2.3832,-3.3776,0;;-1.5155,-1.875,0;0,2.0104,0;-3.2566,-2.8802,0;0,-1,0;.866,-1.5,0;-4.9887,-2.8802,0;0,3.0104,0;-4.1226,-3.3802,0;.866,-2.5,0;1.7321,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3794,-.8725,0;-1.0793,-3.1244,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6829,-1.6238,0;-2.3817,-3.8776,0;-4.7387,-2.4472,0;-5.2387,-3.3132,0;-5.4217,-2.6302,0;-.433,3.2604,0;
Duplicates	ChEBI34436
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34436.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34436.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34436.sdf