CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35088 (11476)

Formula C₁₆H₁₄Cl₂O₂

MW 309.19

InChIKey YCRYSVKEWAWTGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.41

logP 4.8983

PSA 18.46

MR 83.596

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.93308

PM7_Total_Energy_ev -3277.26652

PM7_Electronic_Energy_ev -21703.00893

PM7_Dipole_Debye 4.15841

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 316.26

PM7_COSMO_Volue_cubic_ang 353.8

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 9.008

PM7_Global_Hardness_ev 4.504

PM7_Global_Softness_ev 0.22202486678507993

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -1.126

PM7_Electrophilicity_ev 2.2921776198934283

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

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

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

InChI 1/C16H14Cl2O2/c1-19-13-7-3-11(4-8-13)15(16(17)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3

InChI_3D 1S/C16H14Cl2O2/c1-19-13-7-3-11(4-8-13)15(16(17)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)/rA:34nCCCCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;d13;;;s11s15;s12s16;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;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;-.866,3.5104,0;-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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-4.7387,-2.4472,0;-5.2387,-3.3132,0;-5.4217,-2.6302,0;

Duplicates ChEBI35088

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35088.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35088.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35088.sdf

Formula	C₁₆H₁₄Cl₂O₂
MW	309.19
InChIKey	YCRYSVKEWAWTGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.41
logP	4.8983
PSA	18.46
MR	83.596
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.93308
PM7_Total_Energy_ev	-3277.26652
PM7_Electronic_Energy_ev	-21703.00893
PM7_Dipole_Debye	4.15841
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	316.26
PM7_COSMO_Volue_cubic_ang	353.8
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	9.008
PM7_Global_Hardness_ev	4.504
PM7_Global_Softness_ev	0.22202486678507993
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-1.126
PM7_Electrophilicity_ev	2.2921776198934283
OPENEYE_Name	1-[2,2-dichloro-1-(4-methoxyphenyl)vinyl]-4-methoxy-benzene
SMILES	c1cc(ccc1C(=C(Cl)Cl)c2ccc(cc2)OC)OC
Canonical_SMILES	COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(cc1)OC
InChI	1/C16H14Cl2O2/c1-19-13-7-3-11(4-8-13)15(16(17)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
InChI_3D	1S/C16H14Cl2O2/c1-19-13-7-3-11(4-8-13)15(16(17)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)/rA:34nCCCCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;d13;;;s11s15;s12s16;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;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;-.866,3.5104,0;-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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-4.7387,-2.4472,0;-5.2387,-3.3132,0;-5.4217,-2.6302,0;
Duplicates	ChEBI35088
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35088.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35088.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35088.sdf