CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192199_t0 (105850)

Formula C₁₉H₁₄O₈

MW 370.31

InChIKey MWJUVQKVZFIANK-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 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 1.7432

PSA 133.52

MR 91.6758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.78487

PM7_Total_Energy_ev -4883.29261

PM7_Electronic_Energy_ev -37047.00641

PM7_Dipole_Debye 2.04157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 341.17

PM7_COSMO_Volue_cubic_ang 393.37

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 3.3544711858760827

OPENEYE_Name methyl (3~{a}~{R},8~{b}~{S})-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8~{b}~{H}-cyclopenta[b]benzofuran-3~{a}-carboxylate

SMILES c1cc(c(cc1C2=C(C(=O)C3C2(Oc4c3cc(cc4)O)C(=O)OC)O)O)O

Canonical_SMILES COC(=O)[C@]12Oc3c([C@@H]2C(=O)C(=C1c1ccc(c(c1)O)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/h2-7,15,20-23H,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/h2-7,15,20-23H,1H3/t15-,19+/m1/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;d13;s14;;s8s15;s13s16s17;;d15;d16;s9s18;s10;s11;s12;s14;s16s19;s1;s2;s3;s4;s5;s6;s17;s19;s19;s19;s23;s24;s25;s26;/rC:6.5748,.1987,0;.8635,-.5043,0;7.3889,-.3821,0;;5.5631,-1.211,0;.8736,1.5067,0;5.6624,-.2107,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;7.2896,-1.3824,0;6.3762,-1.8019,0;4.2422,.8118,0;4.2379,1.8138,0;3.2838,2.1191,0;3.8803,-.3097,0;2.6984,1.3061,0;3.2908,.4981,0;4.065,-2.0319,0;2.9706,3.0688,0;4.8746,-.203,0;2.6967,-.3194,0;-.8596,1.5078,0;8.1037,-1.9631,0;6.2774,-2.797,0;5.0443,2.4051,0;3.4755,-1.2241,0;6.6242,.6962,0;.86,-1.0043,0;7.8442,-.1754,0;-.4343,-.2478,0;5.1069,-1.4156,0;.8754,2.0067,0;2.4039,1.7101,0;4.4689,-1.7371,0;3.6611,-2.3266,0;4.3597,-2.4357,0;-1.2933,1.2589,0;8.5587,-1.7558,0;6.6836,-3.0886,0;4.9899,2.9022,0;

Duplicates ChEBI192199_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192199_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192199_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192199_t0.sdf

Formula	C₁₉H₁₄O₈
MW	370.31
InChIKey	MWJUVQKVZFIANK-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	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	1.7432
PSA	133.52
MR	91.6758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.78487
PM7_Total_Energy_ev	-4883.29261
PM7_Electronic_Energy_ev	-37047.00641
PM7_Dipole_Debye	2.04157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	341.17
PM7_COSMO_Volue_cubic_ang	393.37
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	3.3544711858760827
OPENEYE_Name	methyl (3~{a}~{R},8~{b}~{S})-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8~{b}~{H}-cyclopenta[b]benzofuran-3~{a}-carboxylate
SMILES	c1cc(c(cc1C2=C(C(=O)C3C2(Oc4c3cc(cc4)O)C(=O)OC)O)O)O
Canonical_SMILES	COC(=O)[C@]12Oc3c([C@@H]2C(=O)C(=C1c1ccc(c(c1)O)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/h2-7,15,20-23H,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/h2-7,15,20-23H,1H3/t15-,19+/m1/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;d13;s14;;s8s15;s13s16s17;;d15;d16;s9s18;s10;s11;s12;s14;s16s19;s1;s2;s3;s4;s5;s6;s17;s19;s19;s19;s23;s24;s25;s26;/rC:6.5748,.1987,0;.8635,-.5043,0;7.3889,-.3821,0;;5.5631,-1.211,0;.8736,1.5067,0;5.6624,-.2107,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;7.2896,-1.3824,0;6.3762,-1.8019,0;4.2422,.8118,0;4.2379,1.8138,0;3.2838,2.1191,0;3.8803,-.3097,0;2.6984,1.3061,0;3.2908,.4981,0;4.065,-2.0319,0;2.9706,3.0688,0;4.8746,-.203,0;2.6967,-.3194,0;-.8596,1.5078,0;8.1037,-1.9631,0;6.2774,-2.797,0;5.0443,2.4051,0;3.4755,-1.2241,0;6.6242,.6962,0;.86,-1.0043,0;7.8442,-.1754,0;-.4343,-.2478,0;5.1069,-1.4156,0;.8754,2.0067,0;2.4039,1.7101,0;4.4689,-1.7371,0;3.6611,-2.3266,0;4.3597,-2.4357,0;-1.2933,1.2589,0;8.5587,-1.7558,0;6.6836,-3.0886,0;4.9899,2.9022,0;
Duplicates	ChEBI192199_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192199_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192199_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192199_t0.sdf