CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190740_s0 (104640)

Formula C₁₉H₁₆O₅

MW 324.33

InChIKey WZDBFGYSJZMBIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 3.3152

PSA 87.74

MR 90.604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.8346

PM7_Total_Energy_ev -4025.42914

PM7_Electronic_Energy_ev -30119.30321

PM7_Dipole_Debye 7.1999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 320.17

PM7_COSMO_Volue_cubic_ang 373.74

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 3.406625551076962

OPENEYE_Name 4-hydroxy-3-[(1~{S})-1-(2-hydroxyphenyl)-3-oxo-butyl]chromen-2-one

SMILES c1ccc2c(c1)c(c(c(=O)o2)C(c3ccccc3O)CC(=O)C)O

Canonical_SMILES CC(=O)C[C@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1O

InChI 1/C19H16O5/c1-11(20)10-14(12-6-2-4-8-15(12)21)17-18(22)13-7-3-5-9-16(13)24-19(17)23/h2-9,14,21-22H,10H2,1H3

InChI_3D 1S/C19H16O5/c1-11(20)10-14(12-6-2-4-8-15(12)21)17-18(22)13-7-3-5-9-16(13)24-19(17)23/h2-9,14,21-22H,10H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:17,2,1,4,3,6,5,8,7,18,16,10,9,19,12,11,14,13,15,21,23,24,20,22/rA:40cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;d13;s14;;s16;s16;s10s14s18;d15;d16;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s23;s24;/rC:;8.2376,-1.7612,0;0,1.0057,0;8.2408,-2.7612,0;.868,-.4978,0;7.3729,-1.2589,0;.868,1.5138,0;7.3704,-3.264,0;1.736,-.0012,0;6.5025,-1.7617,0;1.7374,1.0057,0;6.4968,-2.7668,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.9939,.8467,0;6.9939,.844,0;5.4916,-.018,0;4.9893,-.8827,0;4.3446,1.5014,0;5.4962,1.7141,0;2.6052,1.5109,0;5.631,-3.2671,0;2.5998,-1.5032,0;-.4327,-.2506,0;8.6706,-1.511,0;-.4338,1.2544,0;8.6742,-3.0104,0;.8677,-.9978,0;7.3735,-.7589,0;.8678,2.0138,0;7.372,-3.764,0;6.9953,1.344,0;6.9926,.344,0;7.4939,.8427,0;5.0593,.2332,0;5.924,-.2691,0;4.7381,-1.315,0;5.6311,-3.7671,0;3.0322,-1.7544,0;

Duplicates ChEBI190740_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190740_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190740_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190740_s0.sdf

Formula	C₁₉H₁₆O₅
MW	324.33
InChIKey	WZDBFGYSJZMBIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	3.3152
PSA	87.74
MR	90.604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.8346
PM7_Total_Energy_ev	-4025.42914
PM7_Electronic_Energy_ev	-30119.30321
PM7_Dipole_Debye	7.1999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	320.17
PM7_COSMO_Volue_cubic_ang	373.74
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	3.406625551076962
OPENEYE_Name	4-hydroxy-3-[(1~{S})-1-(2-hydroxyphenyl)-3-oxo-butyl]chromen-2-one
SMILES	c1ccc2c(c1)c(c(c(=O)o2)C(c3ccccc3O)CC(=O)C)O
Canonical_SMILES	CC(=O)C[C@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1O
InChI	1/C19H16O5/c1-11(20)10-14(12-6-2-4-8-15(12)21)17-18(22)13-7-3-5-9-16(13)24-19(17)23/h2-9,14,21-22H,10H2,1H3
InChI_3D	1S/C19H16O5/c1-11(20)10-14(12-6-2-4-8-15(12)21)17-18(22)13-7-3-5-9-16(13)24-19(17)23/h2-9,14,21-22H,10H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:17,2,1,4,3,6,5,8,7,18,16,10,9,19,12,11,14,13,15,21,23,24,20,22/rA:40cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;d13;s14;;s16;s16;s10s14s18;d15;d16;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s23;s24;/rC:;8.2376,-1.7612,0;0,1.0057,0;8.2408,-2.7612,0;.868,-.4978,0;7.3729,-1.2589,0;.868,1.5138,0;7.3704,-3.264,0;1.736,-.0012,0;6.5025,-1.7617,0;1.7374,1.0057,0;6.4968,-2.7668,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.9939,.8467,0;6.9939,.844,0;5.4916,-.018,0;4.9893,-.8827,0;4.3446,1.5014,0;5.4962,1.7141,0;2.6052,1.5109,0;5.631,-3.2671,0;2.5998,-1.5032,0;-.4327,-.2506,0;8.6706,-1.511,0;-.4338,1.2544,0;8.6742,-3.0104,0;.8677,-.9978,0;7.3735,-.7589,0;.8678,2.0138,0;7.372,-3.764,0;6.9953,1.344,0;6.9926,.344,0;7.4939,.8427,0;5.0593,.2332,0;5.924,-.2691,0;4.7381,-1.315,0;5.6311,-3.7671,0;3.0322,-1.7544,0;
Duplicates	ChEBI190740_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190740_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190740_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190740_s0.sdf