CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9959 (4566)

Formula C₁₉H₂₀O₇

MW 360.36

InChIKey ZSXNBLOPYIJLQV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 0.8498

PSA 99.13

MR 89.9658

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.86218

PM7_Total_Energy_ev -4668.29756

PM7_Electronic_Energy_ev -37292.08578

PM7_Dipole_Debye 9.53677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.422

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 347.95

PM7_COSMO_Volue_cubic_ang 423.48

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 10.422

PM7_Energy_Gap_ev 9.653

PM7_Global_Hardness_ev 4.8265

PM7_Global_Softness_ev 0.20718947477468144

PM7_Chemical_Potential_ev -5.5955

PM7_Electronigativity_ev 5.5955

PM7_Back_Donation_Energy_ev -1.206625

PM7_Electrophilicity_ev 3.243511887496115

OPENEYE_Name [(3~{a}~{R},4~{S},5~{a}~{R},9~{a}~{R},9~{b}~{R})-3,9-dimethylene-2,8-dioxo-5~{a}-vinyl-3~{a},4,5,6,9~{a},9~{b}-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate

SMILES C1(=C)C(=O)OCC2(C1C3C(C(=C)C(=O)O3)C(C2)OC(=O)C(=C)CO)C=C

Canonical_SMILES OCC(=C)C(=O)O[C@H]1C[C@]2(C=C)COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2

InChI 1/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2

InChI_3D 1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1

AuxInfo 1/0/N:7,8,6,5,9,12,19,13,10,2,1,17,14,15,16,11,3,4,18,25,22,20,21,23,26,24/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;;;d7;d8;s10;;;s2;s1;s14s15;s12s14;s9s12s13s15;s10;d3;d4;d11;s3s13;s4s16;s19;s11s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s25;/rC:.8679,1.5134,0;4.224,1.6775,0;0,1.0056,0;3.817,2.5999,0;.8679,3.2634,0;5.2015,1.4663,0;2.6007,-2.251,0;6.4287,.526,0;1.7352,-1.75,0;6.0876,-.4141,0;5.103,-.5886,0;2.6038,-.4989,0;.8679,-.4978,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4748,.0022,0;1.7371,0,0;6.7311,-1.1795,0;-.8675,1.5031,0;4.3198,3.4643,0;4.7618,-1.5287,0;;2.814,2.4976,0;7.3746,-1.9449,0;4.4594,.1768,0;.4349,3.5134,0;1.3009,3.5134,0;5.5372,1.8368,0;5.3544,.9903,0;2.6001,-2.751,0;3.0339,-2.0014,0;6.921,.6133,0;6.107,.9087,0;1.3019,-1.9995,0;2.925,-.8821,0;2.2825,-.882,0;1.1888,-.8813,0;.5468,-.8811,0;3.0394,.7556,0;1.3022,.7566,0;2.1963,1.8057,0;3.6457,-.4677,0;6.3484,-1.5012,0;7.1138,-.8577,0;7.867,-1.8576,0;

Duplicates ChEBI9959

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9959.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9959.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9959.sdf

Formula	C₁₉H₂₀O₇
MW	360.36
InChIKey	ZSXNBLOPYIJLQV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	0.8498
PSA	99.13
MR	89.9658
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.86218
PM7_Total_Energy_ev	-4668.29756
PM7_Electronic_Energy_ev	-37292.08578
PM7_Dipole_Debye	9.53677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.422
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	347.95
PM7_COSMO_Volue_cubic_ang	423.48
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	10.422
PM7_Energy_Gap_ev	9.653
PM7_Global_Hardness_ev	4.8265
PM7_Global_Softness_ev	0.20718947477468144
PM7_Chemical_Potential_ev	-5.5955
PM7_Electronigativity_ev	5.5955
PM7_Back_Donation_Energy_ev	-1.206625
PM7_Electrophilicity_ev	3.243511887496115
OPENEYE_Name	[(3~{a}~{R},4~{S},5~{a}~{R},9~{a}~{R},9~{b}~{R})-3,9-dimethylene-2,8-dioxo-5~{a}-vinyl-3~{a},4,5,6,9~{a},9~{b}-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate
SMILES	C1(=C)C(=O)OCC2(C1C3C(C(=C)C(=O)O3)C(C2)OC(=O)C(=C)CO)C=C
Canonical_SMILES	OCC(=C)C(=O)O[C@H]1C[C@]2(C=C)COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2
InChI	1/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2
InChI_3D	1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1
AuxInfo	1/0/N:7,8,6,5,9,12,19,13,10,2,1,17,14,15,16,11,3,4,18,25,22,20,21,23,26,24/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;;;d7;d8;s10;;;s2;s1;s14s15;s12s14;s9s12s13s15;s10;d3;d4;d11;s3s13;s4s16;s19;s11s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s25;/rC:.8679,1.5134,0;4.224,1.6775,0;0,1.0056,0;3.817,2.5999,0;.8679,3.2634,0;5.2015,1.4663,0;2.6007,-2.251,0;6.4287,.526,0;1.7352,-1.75,0;6.0876,-.4141,0;5.103,-.5886,0;2.6038,-.4989,0;.8679,-.4978,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4748,.0022,0;1.7371,0,0;6.7311,-1.1795,0;-.8675,1.5031,0;4.3198,3.4643,0;4.7618,-1.5287,0;;2.814,2.4976,0;7.3746,-1.9449,0;4.4594,.1768,0;.4349,3.5134,0;1.3009,3.5134,0;5.5372,1.8368,0;5.3544,.9903,0;2.6001,-2.751,0;3.0339,-2.0014,0;6.921,.6133,0;6.107,.9087,0;1.3019,-1.9995,0;2.925,-.8821,0;2.2825,-.882,0;1.1888,-.8813,0;.5468,-.8811,0;3.0394,.7556,0;1.3022,.7566,0;2.1963,1.8057,0;3.6457,-.4677,0;6.3484,-1.5012,0;7.1138,-.8577,0;7.867,-1.8576,0;
Duplicates	ChEBI9959
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9959.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9959.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9959.sdf