CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189898_t1 (104012)

Formula C₁₀H₇O₅

MW 207.16

InChIKey RDWROVSAPYQARU-BNNTZKTNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 1.3988

PSA 75.99

MR 50.7466

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.70036

PM7_Total_Energy_ev -2800.03304

PM7_Electronic_Energy_ev -14497.04903

PM7_Dipole_Debye 18.37634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.158

PM7_LUMO_Energy_ev 2.288

PM7_COSMO_Area_square_ang 214.6

PM7_COSMO_Volue_cubic_ang 217.72

PM7_Electron_Affinity_ev -2.288

PM7_Ionization_Energy_ev 5.158

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -1.435

PM7_Electronigativity_ev 1.435

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 0.27655452591995705

OPENEYE_Name (~{Z})-3-(1,3-benzodioxol-5-yl)-3-hydroxy-prop-2-enoate

SMILES c1cc2c(cc1C(=CC(=O)[O-])O)OCO2

Canonical_SMILES OC(=O)/C=C(/c1ccc2c(c1)OCO2)O

InChI 1/C10H8O5/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-4,11H,5H2,(H,12,13)/p-1/fC10H7O5/q-1

InChI_3D 1S/C10H8O5/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-4,11H,5H2,(H,12,13)/b7-4-

AuxInfo 1/1/N:1,2,3,10,9,4,7,5,6,8,11,12,15,13,14/E:(12,13)/F:m/E:m/rA:22nCCCCCCCCCCOOOOO-HHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;w7s8;s7;d8;s5s9;s6s9;s8;s1;s2;s3;s9;s9;s10;s11;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-2.5974,-1.5094,0;3.2858,-.5036,0;-1.732,-1.0082,0;-.8639,-2.507,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.7328,-.5082,0;-1.2966,-2.7576,0;

Duplicates ChEBI189898_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189898_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189898_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189898_t1.sdf

Formula	C₁₀H₇O₅
MW	207.16
InChIKey	RDWROVSAPYQARU-BNNTZKTNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	1.3988
PSA	75.99
MR	50.7466
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.70036
PM7_Total_Energy_ev	-2800.03304
PM7_Electronic_Energy_ev	-14497.04903
PM7_Dipole_Debye	18.37634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.158
PM7_LUMO_Energy_ev	2.288
PM7_COSMO_Area_square_ang	214.6
PM7_COSMO_Volue_cubic_ang	217.72
PM7_Electron_Affinity_ev	-2.288
PM7_Ionization_Energy_ev	5.158
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-1.435
PM7_Electronigativity_ev	1.435
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	0.27655452591995705
OPENEYE_Name	(~{Z})-3-(1,3-benzodioxol-5-yl)-3-hydroxy-prop-2-enoate
SMILES	c1cc2c(cc1C(=CC(=O)[O-])O)OCO2
Canonical_SMILES	OC(=O)/C=C(/c1ccc2c(c1)OCO2)O
InChI	1/C10H8O5/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-4,11H,5H2,(H,12,13)/p-1/fC10H7O5/q-1
InChI_3D	1S/C10H8O5/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-4,11H,5H2,(H,12,13)/b7-4-
AuxInfo	1/1/N:1,2,3,10,9,4,7,5,6,8,11,12,15,13,14/E:(12,13)/F:m/E:m/rA:22nCCCCCCCCCCOOOOO-HHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;w7s8;s7;d8;s5s9;s6s9;s8;s1;s2;s3;s9;s9;s10;s11;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-2.5974,-1.5094,0;3.2858,-.5036,0;-1.732,-1.0082,0;-.8639,-2.507,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.7328,-.5082,0;-1.2966,-2.7576,0;
Duplicates	ChEBI189898_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189898_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189898_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189898_t1.sdf