CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31140 (9146)

Formula C₁₁H₁₀O₅

MW 222.2

InChIKey VMSMVFCULXKAAA-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.7306

PSA 64.99

MR 55.4473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.08894

PM7_Total_Energy_ev -2960.94151

PM7_Electronic_Energy_ev -16559.35026

PM7_Dipole_Debye 2.89404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 237.47

PM7_COSMO_Volue_cubic_ang 244.81

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 2.834096413243409

OPENEYE_Name 6-[(~{E})-2-methoxyvinyl]-1,3-benzodioxole-5-carboxylic acid

SMILES c1c(c(cc2c1OCO2)C(=O)O)C=COC

Canonical_SMILES CO/C=C/c1cc2OCOc2cc1C(=O)O

InChI 1/C11H10O5/c1-14-3-2-7-4-9-10(16-6-15-9)5-8(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H10O5/c1-14-3-2-7-4-9-10(16-6-15-9)5-8(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)/b3-2+

AuxInfo 1/1/N:11,7,8,1,2,10,3,4,5,6,9,12,15,16,13,14/E:(12,13)/F:11,7,8,1,2,10,3,4,5,6,9,15,12,16,13,14/rA:26nCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;w7;s4;;;d9;s5s10;s6s10;s9;s8s11;s1;s2;s7;s8;s10;s10;s11;s11;s11;s15;/rC:.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8675,.4975,0;-.8704,1.4975,0;-.8653,-1.507,0;3.2858,-.5036,0;-.0087,3,0;-1.732,-1.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-.8639,-2.507,0;-.0058,2,0;.868,1.0079,0;.8677,-2.0037,0;-1.2998,.2462,0;-1.3041,1.7462,0;3.6573,-.169,0;3.6574,-.8382,0;.4913,3.0014,0;-.5087,2.9985,0;-.0102,3.5,0;-1.2966,-2.7576,0;

Duplicates ChEBI31140

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31140.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31140.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31140.sdf

Formula	C₁₁H₁₀O₅
MW	222.2
InChIKey	VMSMVFCULXKAAA-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.7306
PSA	64.99
MR	55.4473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.08894
PM7_Total_Energy_ev	-2960.94151
PM7_Electronic_Energy_ev	-16559.35026
PM7_Dipole_Debye	2.89404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	237.47
PM7_COSMO_Volue_cubic_ang	244.81
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	2.834096413243409
OPENEYE_Name	6-[(~{E})-2-methoxyvinyl]-1,3-benzodioxole-5-carboxylic acid
SMILES	c1c(c(cc2c1OCO2)C(=O)O)C=COC
Canonical_SMILES	CO/C=C/c1cc2OCOc2cc1C(=O)O
InChI	1/C11H10O5/c1-14-3-2-7-4-9-10(16-6-15-9)5-8(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H10O5/c1-14-3-2-7-4-9-10(16-6-15-9)5-8(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)/b3-2+
AuxInfo	1/1/N:11,7,8,1,2,10,3,4,5,6,9,12,15,16,13,14/E:(12,13)/F:11,7,8,1,2,10,3,4,5,6,9,15,12,16,13,14/rA:26nCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;w7;s4;;;d9;s5s10;s6s10;s9;s8s11;s1;s2;s7;s8;s10;s10;s11;s11;s11;s15;/rC:.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8675,.4975,0;-.8704,1.4975,0;-.8653,-1.507,0;3.2858,-.5036,0;-.0087,3,0;-1.732,-1.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-.8639,-2.507,0;-.0058,2,0;.868,1.0079,0;.8677,-2.0037,0;-1.2998,.2462,0;-1.3041,1.7462,0;3.6573,-.169,0;3.6574,-.8382,0;.4913,3.0014,0;-.5087,2.9985,0;-.0102,3.5,0;-1.2966,-2.7576,0;
Duplicates	ChEBI31140
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31140.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31140.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31140.sdf