CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188781 (103070)

Formula C₂₁H₁₈Cl₂O₃

MW 389.28

InChIKey OLAZDNWZIHSQMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 5.792

PSA 46.53

MR 105.409

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.67902

PM7_Total_Energy_ev -4241.00891

PM7_Electronic_Energy_ev -32498.82715

PM7_Dipole_Debye 6.31992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -1.472

PM7_COSMO_Area_square_ang 384.78

PM7_COSMO_Volue_cubic_ang 444.12

PM7_Electron_Affinity_ev 1.472

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -5.3855

PM7_Electronigativity_ev 5.3855

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.7055845470806186

OPENEYE_Name (5~{Z})-3-benzyl-5-[(3,5-dichloro-4-hydroxy-phenyl)methylene]-4-isopropyl-furan-2-one

SMILES c1ccc(cc1)CC2=C(C(=Cc3cc(c(c(c3)Cl)O)Cl)OC2=O)C(C)C

Canonical_SMILES CC(C1=C(Cc2ccccc2)C(=O)O/C/1=Cc1cc(Cl)c(c(c1)Cl)O)C

InChI 1/C21H18Cl2O3/c1-12(2)19-15(8-13-6-4-3-5-7-13)21(25)26-18(19)11-14-9-16(22)20(24)17(23)10-14/h3-7,9-12,24H,8H2,1-2H3

InChI_3D 1S/C21H18Cl2O3/c1-12(2)19-15(8-13-6-4-3-5-7-13)21(25)26-18(19)11-14-9-16(22)20(24)17(23)10-14/h3-7,9-12,24H,8H2,1-2H3/b18-11-

AuxInfo 1/0/N:18,19,1,2,3,4,5,20,6,7,17,21,9,8,14,11,12,15,13,10,16,25,26,24,22,23/E:(1,2)(4,5)(6,7)(9,10)(16,17)(22,23)/rA:44nCCCCCCCCCCCCCCCCCCCCCOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;;s6d10;d7s10;;d13;s13;s14;s8w15;;;s9s14;s13s18s19;d16;s15s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;/rC:3.7949,-3.8546,0;2.8006,-3.9608,0;4.2054,-2.9427,0;2.2107,-3.1469,0;3.6156,-2.1288,0;-1.4375,3.1405,0;-3.1351,2.7816,0;-2.1794,2.47,0;2.6152,-2.2267,0;-2.5972,4.4311,0;-1.6415,4.1195,0;-3.3488,3.7637,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9711,1.4919,0;.2194,-1.3971,0;-1.3971,-.2194,0;2.0284,-1.417,0;-.5888,-.8082,0;2.2648,1.2595,0;.5008,1.5426,0;-2.8012,5.4101,0;-.8967,4.7868,0;-4.2996,4.0737,0;4.0883,-4.2595,0;2.5973,-4.4177,0;4.7028,-2.8918,0;1.7135,-3.2,0;3.8208,-1.6729,0;-.9621,2.9855,0;-3.506,2.4463,0;-2.3425,1.1572,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;1.6236,-1.7104,0;2.4333,-1.1236,0;-.8833,-1.2124,0;-3.2761,5.5665,0;

Duplicates ChEBI188781

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188781.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188781.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188781.sdf

Formula	C₂₁H₁₈Cl₂O₃
MW	389.28
InChIKey	OLAZDNWZIHSQMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	5.792
PSA	46.53
MR	105.409
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.67902
PM7_Total_Energy_ev	-4241.00891
PM7_Electronic_Energy_ev	-32498.82715
PM7_Dipole_Debye	6.31992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-1.472
PM7_COSMO_Area_square_ang	384.78
PM7_COSMO_Volue_cubic_ang	444.12
PM7_Electron_Affinity_ev	1.472
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-5.3855
PM7_Electronigativity_ev	5.3855
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.7055845470806186
OPENEYE_Name	(5~{Z})-3-benzyl-5-[(3,5-dichloro-4-hydroxy-phenyl)methylene]-4-isopropyl-furan-2-one
SMILES	c1ccc(cc1)CC2=C(C(=Cc3cc(c(c(c3)Cl)O)Cl)OC2=O)C(C)C
Canonical_SMILES	CC(C1=C(Cc2ccccc2)C(=O)O/C/1=Cc1cc(Cl)c(c(c1)Cl)O)C
InChI	1/C21H18Cl2O3/c1-12(2)19-15(8-13-6-4-3-5-7-13)21(25)26-18(19)11-14-9-16(22)20(24)17(23)10-14/h3-7,9-12,24H,8H2,1-2H3
InChI_3D	1S/C21H18Cl2O3/c1-12(2)19-15(8-13-6-4-3-5-7-13)21(25)26-18(19)11-14-9-16(22)20(24)17(23)10-14/h3-7,9-12,24H,8H2,1-2H3/b18-11-
AuxInfo	1/0/N:18,19,1,2,3,4,5,20,6,7,17,21,9,8,14,11,12,15,13,10,16,25,26,24,22,23/E:(1,2)(4,5)(6,7)(9,10)(16,17)(22,23)/rA:44nCCCCCCCCCCCCCCCCCCCCCOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;;s6d10;d7s10;;d13;s13;s14;s8w15;;;s9s14;s13s18s19;d16;s15s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;/rC:3.7949,-3.8546,0;2.8006,-3.9608,0;4.2054,-2.9427,0;2.2107,-3.1469,0;3.6156,-2.1288,0;-1.4375,3.1405,0;-3.1351,2.7816,0;-2.1794,2.47,0;2.6152,-2.2267,0;-2.5972,4.4311,0;-1.6415,4.1195,0;-3.3488,3.7637,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9711,1.4919,0;.2194,-1.3971,0;-1.3971,-.2194,0;2.0284,-1.417,0;-.5888,-.8082,0;2.2648,1.2595,0;.5008,1.5426,0;-2.8012,5.4101,0;-.8967,4.7868,0;-4.2996,4.0737,0;4.0883,-4.2595,0;2.5973,-4.4177,0;4.7028,-2.8918,0;1.7135,-3.2,0;3.8208,-1.6729,0;-.9621,2.9855,0;-3.506,2.4463,0;-2.3425,1.1572,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;1.6236,-1.7104,0;2.4333,-1.1236,0;-.8833,-1.2124,0;-3.2761,5.5665,0;
Duplicates	ChEBI188781
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188781.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188781.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188781.sdf