CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192199_t1 (105851)

Formula C₁₉H₁₄O₈

MW 370.31

InChIKey KVAZONKTRUTFBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 1.1268

PSA 130.36

MR 89.986

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.47929

PM7_Total_Energy_ev -4883.37848

PM7_Electronic_Energy_ev -37302.66116

PM7_Dipole_Debye 3.3357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 340.79

PM7_COSMO_Volue_cubic_ang 398.16

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 3.2744249655085915

OPENEYE_Name methyl (3~{R},3~{a}~{S},8~{b}~{S})-3-(3,4-dihydroxyphenyl)-7-hydroxy-1,2-dioxo-3,8~{b}-dihydrocyclopenta[b]benzofuran-3~{a}-carboxylate

SMILES c1cc(c(cc1C2C(=O)C(=O)C3C2(Oc4c3cc(cc4)O)C(=O)OC)O)O

Canonical_SMILES COC(=O)[C@]12Oc3c([C@@H]2C(=O)C(=O)[C@@H]1c1ccc(c(c1)O)O)cc(cc3)O

InChI 1/C19H14O8/c1-26-18(25)19-14(8-2-4-11(21)12(22)6-8)16(23)17(24)15(19)10-7-9(20)3-5-13(10)27-19/h2-7,14-15,20-22H,1H3

InChI_3D 1S/C19H14O8/c1-26-18(25)19-14(8-2-4-11(21)12(22)6-8)16(23)17(24)15(19)10-7-9(20)3-5-13(10)27-19/h2-7,14-15,20-22H,1H3/t14-,15+,19-/m0/s1

AuxInfo 1/0/N:19,1,4,3,2,5,6,7,10,8,11,12,9,13,17,14,15,16,18,23,24,25,26,20,21,27,22/rA:41cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6;s2d8;s4d6;s3;s5d11;s7;s13;s14;;s8s15;s13s16s17;;d15;d16;s9s18;s10;s11;s12;d14;s16s19;s1;s2;s3;s4;s5;s6;s13;s17;s19;s19;s19;s23;s24;s25;/rC:6.3859,1.917,0;.8635,-.5043,0;7.3796,2.0301,0;;6.5773,.1924,0;.8736,1.5067,0;5.9818,1.0022,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;7.9751,1.2203,0;7.577,.2973,0;4.2422,.8118,0;4.2379,1.8138,0;3.2838,2.1191,0;4.3224,-.9155,0;2.6984,1.3061,0;3.2908,.4981,0;4.5071,-2.6377,0;2.9706,3.0688,0;5.3167,-.8089,0;2.6967,-.3194,0;-.8596,1.5078,0;8.9686,1.3335,0;8.1694,-.5083,0;5.0443,2.4051,0;3.9176,-1.8299,0;6.0897,2.3198,0;.86,-1.0043,0;7.5796,2.4883,0;-.4343,-.2478,0;6.3752,-.2649,0;.8754,2.0067,0;4.3483,.3232,0;2.4039,1.7101,0;4.911,-2.3429,0;4.1032,-2.9324,0;4.8018,-3.0416,0;-1.2933,1.2589,0;9.168,1.792,0;8.6664,-.4532,0;

Duplicates ChEBI192199_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192199_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192199_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192199_t1.sdf

Formula	C₁₉H₁₄O₈
MW	370.31
InChIKey	KVAZONKTRUTFBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	1.1268
PSA	130.36
MR	89.986
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.47929
PM7_Total_Energy_ev	-4883.37848
PM7_Electronic_Energy_ev	-37302.66116
PM7_Dipole_Debye	3.3357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	340.79
PM7_COSMO_Volue_cubic_ang	398.16
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	3.2744249655085915
OPENEYE_Name	methyl (3~{R},3~{a}~{S},8~{b}~{S})-3-(3,4-dihydroxyphenyl)-7-hydroxy-1,2-dioxo-3,8~{b}-dihydrocyclopenta[b]benzofuran-3~{a}-carboxylate
SMILES	c1cc(c(cc1C2C(=O)C(=O)C3C2(Oc4c3cc(cc4)O)C(=O)OC)O)O
Canonical_SMILES	COC(=O)[C@]12Oc3c([C@@H]2C(=O)C(=O)[C@@H]1c1ccc(c(c1)O)O)cc(cc3)O
InChI	1/C19H14O8/c1-26-18(25)19-14(8-2-4-11(21)12(22)6-8)16(23)17(24)15(19)10-7-9(20)3-5-13(10)27-19/h2-7,14-15,20-22H,1H3
InChI_3D	1S/C19H14O8/c1-26-18(25)19-14(8-2-4-11(21)12(22)6-8)16(23)17(24)15(19)10-7-9(20)3-5-13(10)27-19/h2-7,14-15,20-22H,1H3/t14-,15+,19-/m0/s1
AuxInfo	1/0/N:19,1,4,3,2,5,6,7,10,8,11,12,9,13,17,14,15,16,18,23,24,25,26,20,21,27,22/rA:41cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6;s2d8;s4d6;s3;s5d11;s7;s13;s14;;s8s15;s13s16s17;;d15;d16;s9s18;s10;s11;s12;d14;s16s19;s1;s2;s3;s4;s5;s6;s13;s17;s19;s19;s19;s23;s24;s25;/rC:6.3859,1.917,0;.8635,-.5043,0;7.3796,2.0301,0;;6.5773,.1924,0;.8736,1.5067,0;5.9818,1.0022,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;7.9751,1.2203,0;7.577,.2973,0;4.2422,.8118,0;4.2379,1.8138,0;3.2838,2.1191,0;4.3224,-.9155,0;2.6984,1.3061,0;3.2908,.4981,0;4.5071,-2.6377,0;2.9706,3.0688,0;5.3167,-.8089,0;2.6967,-.3194,0;-.8596,1.5078,0;8.9686,1.3335,0;8.1694,-.5083,0;5.0443,2.4051,0;3.9176,-1.8299,0;6.0897,2.3198,0;.86,-1.0043,0;7.5796,2.4883,0;-.4343,-.2478,0;6.3752,-.2649,0;.8754,2.0067,0;4.3483,.3232,0;2.4039,1.7101,0;4.911,-2.3429,0;4.1032,-2.9324,0;4.8018,-3.0416,0;-1.2933,1.2589,0;9.168,1.792,0;8.6664,-.4532,0;
Duplicates	ChEBI192199_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192199_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192199_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192199_t1.sdf