CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189926_s0 (104039)

Formula C₁₉H₂₃ClO₄

MW 350.84

InChIKey LJKOFXGMGDOURN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.2766

PSA 59.67

MR 97.7608

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.18248

PM7_Total_Energy_ev -4092.37707

PM7_Electronic_Energy_ev -29081.52004

PM7_Dipole_Debye 5.83643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 386.03

PM7_COSMO_Volue_cubic_ang 424.08

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 3.097085957216681

OPENEYE_Name 7-[(~{E},6~{S})-7-chloro-6-hydroxy-3,7-dimethyl-oct-2-enoxy]chromen-2-one

SMILES c1cc(cc2c1ccc(=O)o2)OCC=C(C)CCC(C(C)(C)Cl)O

Canonical_SMILES C/C(=CCOc1ccc2c(c1)oc(=O)cc2)/CC[C@@H](C(Cl)(C)C)O

InChI 1/C19H23ClO4/c1-13(4-8-17(21)19(2,3)20)10-11-23-15-7-5-14-6-9-18(22)24-16(14)12-15/h5-7,9-10,12,17,21H,4,8,11H2,1-3H3

InChI_3D 1S/C19H23ClO4/c1-13(4-8-17(21)19(2,3)20)10-11-23-15-7-5-14-6-9-18(22)24-16(14)12-15/h5-7,9-10,12,17,21H,4,8,11H2,1-3H3/b13-10+/t17-/m0/s1

AuxInfo 1/0/N:12,13,14,16,1,7,2,17,8,10,15,3,11,4,6,5,18,9,19,24,22,20,23,21/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;w10;s11;;;s10;s11;s16;s17;s13s14s18;d9;s5s9;s18;s6s15;s19;s1;s2;s3;s7;s8;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5966,.4979,0;-2.5936,-.5021,0;-1.726,-.9995,0;-6.5543,-1.6479,0;-6.9162,-3.015,0;-1.732,1.0005,0;-3.4581,-1.0047,0;-4.3226,-1.5073,0;-5.1871,-2.0099,0;-6.0517,-2.5124,0;4.3446,1.5014,0;2.6052,1.5109,0;-4.6845,-2.8744,0;-.8675,1.5031,0;-5.5491,-3.377,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.0303,.7466,0;-1.4773,-.5657,0;-1.9748,-1.4332,0;-1.2923,-1.2482,0;-6.122,-1.3966,0;-6.9865,-1.8992,0;-6.8056,-1.2157,0;-7.1675,-2.5828,0;-6.6649,-3.4473,0;-7.3484,-3.2663,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.2068,-1.4369,0;-3.7094,-.5724,0;-4.0713,-1.9395,0;-4.5739,-1.075,0;-5.4384,-1.5776,0;-4.1845,-2.8729,0;

Duplicates ChEBI189926_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189926_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189926_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189926_s0.sdf

Formula	C₁₉H₂₃ClO₄
MW	350.84
InChIKey	LJKOFXGMGDOURN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.2766
PSA	59.67
MR	97.7608
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.18248
PM7_Total_Energy_ev	-4092.37707
PM7_Electronic_Energy_ev	-29081.52004
PM7_Dipole_Debye	5.83643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	386.03
PM7_COSMO_Volue_cubic_ang	424.08
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	3.097085957216681
OPENEYE_Name	7-[(~{E},6~{S})-7-chloro-6-hydroxy-3,7-dimethyl-oct-2-enoxy]chromen-2-one
SMILES	c1cc(cc2c1ccc(=O)o2)OCC=C(C)CCC(C(C)(C)Cl)O
Canonical_SMILES	C/C(=CCOc1ccc2c(c1)oc(=O)cc2)/CC[C@@H](C(Cl)(C)C)O
InChI	1/C19H23ClO4/c1-13(4-8-17(21)19(2,3)20)10-11-23-15-7-5-14-6-9-18(22)24-16(14)12-15/h5-7,9-10,12,17,21H,4,8,11H2,1-3H3
InChI_3D	1S/C19H23ClO4/c1-13(4-8-17(21)19(2,3)20)10-11-23-15-7-5-14-6-9-18(22)24-16(14)12-15/h5-7,9-10,12,17,21H,4,8,11H2,1-3H3/b13-10+/t17-/m0/s1
AuxInfo	1/0/N:12,13,14,16,1,7,2,17,8,10,15,3,11,4,6,5,18,9,19,24,22,20,23,21/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;w10;s11;;;s10;s11;s16;s17;s13s14s18;d9;s5s9;s18;s6s15;s19;s1;s2;s3;s7;s8;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5966,.4979,0;-2.5936,-.5021,0;-1.726,-.9995,0;-6.5543,-1.6479,0;-6.9162,-3.015,0;-1.732,1.0005,0;-3.4581,-1.0047,0;-4.3226,-1.5073,0;-5.1871,-2.0099,0;-6.0517,-2.5124,0;4.3446,1.5014,0;2.6052,1.5109,0;-4.6845,-2.8744,0;-.8675,1.5031,0;-5.5491,-3.377,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.0303,.7466,0;-1.4773,-.5657,0;-1.9748,-1.4332,0;-1.2923,-1.2482,0;-6.122,-1.3966,0;-6.9865,-1.8992,0;-6.8056,-1.2157,0;-7.1675,-2.5828,0;-6.6649,-3.4473,0;-7.3484,-3.2663,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.2068,-1.4369,0;-3.7094,-.5724,0;-4.0713,-1.9395,0;-4.5739,-1.075,0;-5.4384,-1.5776,0;-4.1845,-2.8729,0;
Duplicates	ChEBI189926_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189926_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189926_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189926_s0.sdf