CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15390 (4922)

Formula C₁₇H₁₄O₇

MW 330.29

InChIKey JCMPRFCVZKOFIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.2269

PSA 99.13

MR 81.1985

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.41725

PM7_Total_Energy_ev -4342.43002

PM7_Electronic_Energy_ev -31872.48594

PM7_Dipole_Debye 3.6353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -1.563

PM7_COSMO_Area_square_ang 320.15

PM7_COSMO_Volue_cubic_ang 360.19

PM7_Electron_Affinity_ev 1.563

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -5.4755

PM7_Electronigativity_ev 5.4755

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.8314505111821084

OPENEYE_Name methyl (2~{S})-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxo-spiro[benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate

SMILES c1c(cc(c2c1OC3(C2=O)C(=CC(=O)C=C3OC)C(=O)OC)O)C

Canonical_SMILES COC(=O)C1=CC(=O)C=C([C@]21Oc1c(C2=O)c(O)cc(c1)C)OC

InChI 1/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3

InChI_3D 1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1

AuxInfo 1/0/N:15,16,17,2,1,7,8,4,12,10,6,5,11,3,9,13,14,19,22,18,20,23,24,21/rA:38cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s3;d7;d8;s7s8;s10;s9s10s11;s4;;;d9;d12;d13;s5s14;s6;s11s16;s13s17;s1;s2;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;/rC:-4.4414,-.9778,0;-5.3039,.5392,0;-3.5581,.5304,0;-5.309,-.471,0;-3.5649,-.4846,0;-4.4312,1.0428,0;-.5077,-.8672,0;-.5001,.8726,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;;-2.0104,-1.7284,0;-2.0078,.0085,0;-6.1775,-.9666,0;-1.5046,2.6098,0;-3.5132,-2.5897,0;-2.2711,1.7851,0;1,-.0046,0;-1.5132,-2.596,0;-2.6016,-.8047,0;-4.4275,2.0428,0;-2.0061,1.7447,0;-3.0104,-1.7253,0;-4.4454,-1.4778,0;-5.7363,.7903,0;-.2597,-1.3014,0;-.2483,1.3046,0;-6.4254,-.5323,0;-5.9297,-1.4009,0;-6.6118,-1.2144,0;-1.072,2.3591,0;-1.9371,2.8606,0;-1.2538,3.0424,0;-3.9454,-2.3383,0;-3.081,-2.8411,0;-3.7645,-3.0219,0;-4.8596,2.2944,0;

Duplicates ChEBI15390;ChEBI15391;ChEBI22899

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15390.sdf

Formula	C₁₇H₁₄O₇
MW	330.29
InChIKey	JCMPRFCVZKOFIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.2269
PSA	99.13
MR	81.1985
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.41725
PM7_Total_Energy_ev	-4342.43002
PM7_Electronic_Energy_ev	-31872.48594
PM7_Dipole_Debye	3.6353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-1.563
PM7_COSMO_Area_square_ang	320.15
PM7_COSMO_Volue_cubic_ang	360.19
PM7_Electron_Affinity_ev	1.563
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-5.4755
PM7_Electronigativity_ev	5.4755
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.8314505111821084
OPENEYE_Name	methyl (2~{S})-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxo-spiro[benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
SMILES	c1c(cc(c2c1OC3(C2=O)C(=CC(=O)C=C3OC)C(=O)OC)O)C
Canonical_SMILES	COC(=O)C1=CC(=O)C=C([C@]21Oc1c(C2=O)c(O)cc(c1)C)OC
InChI	1/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3
InChI_3D	1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1
AuxInfo	1/0/N:15,16,17,2,1,7,8,4,12,10,6,5,11,3,9,13,14,19,22,18,20,23,24,21/rA:38cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s3;d7;d8;s7s8;s10;s9s10s11;s4;;;d9;d12;d13;s5s14;s6;s11s16;s13s17;s1;s2;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;/rC:-4.4414,-.9778,0;-5.3039,.5392,0;-3.5581,.5304,0;-5.309,-.471,0;-3.5649,-.4846,0;-4.4312,1.0428,0;-.5077,-.8672,0;-.5001,.8726,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;;-2.0104,-1.7284,0;-2.0078,.0085,0;-6.1775,-.9666,0;-1.5046,2.6098,0;-3.5132,-2.5897,0;-2.2711,1.7851,0;1,-.0046,0;-1.5132,-2.596,0;-2.6016,-.8047,0;-4.4275,2.0428,0;-2.0061,1.7447,0;-3.0104,-1.7253,0;-4.4454,-1.4778,0;-5.7363,.7903,0;-.2597,-1.3014,0;-.2483,1.3046,0;-6.4254,-.5323,0;-5.9297,-1.4009,0;-6.6118,-1.2144,0;-1.072,2.3591,0;-1.9371,2.8606,0;-1.2538,3.0424,0;-3.9454,-2.3383,0;-3.081,-2.8411,0;-3.7645,-3.0219,0;-4.8596,2.2944,0;
Duplicates	ChEBI15390;ChEBI15391;ChEBI22899
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15390.sdf