CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177978 (94183)

Formula C₁₂H₁₄O₅

MW 238.24

InChIKey CPSCLNDMBZOUQX-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 2.0114

PSA 87.74

MR 61.6616

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.9095

PM7_Total_Energy_ev -3139.71187

PM7_Electronic_Energy_ev -18211.51599

PM7_Dipole_Debye 2.78873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 274.01

PM7_COSMO_Volue_cubic_ang 284.91

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 3.1674263643159732

OPENEYE_Name 3-[5-[(~{E})-2-carboxyvinyl]-3,4-dimethyl-2-furyl]propanoic acid

SMILES c1(c(c(oc1C=CC(=O)O)CCC(=O)O)C)C

Canonical_SMILES OC(=O)CCc1oc(c(c1C)C)/C=C/C(=O)O

InChI 1/C12H14O5/c1-7-8(2)10(4-6-12(15)16)17-9(7)3-5-11(13)14/h3,5H,4,6H2,1-2H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H14O5/c1-7-8(2)10(4-6-12(15)16)17-9(7)3-5-11(13)14/h3,5H,4,6H2,1-2H3,(H,13,14)(H,15,16)/b5-3+

AuxInfo 1/1/N:9,10,5,11,6,12,1,2,3,4,7,8,13,16,14,17,15/E:(13,14)(15,16)/F:9,10,5,11,6,12,1,2,3,4,7,8,16,13,17,14,15/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;w5;s6;;s1;s2;s4;s8s11;d7;d8;s3s4;s7;s8;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s16;s17;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;-2.9517,.8996,0;4.1678,1.8749,0;-.5888,-.8082,0;1.5883,-.8097,0;2.2648,1.2595,0;3.2163,1.5672,0;-3.1601,1.8777,0;4.91,1.2047,0;.5008,1.5426,0;-3.6946,.2302,0;4.377,2.8527,0;-1.3618,1.7495,0;-1.8964,.102,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;-4.1702,.3845,0;4.8528,3.0065,0;

Duplicates ChEBI177978

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177978.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177978.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177978.sdf

Formula	C₁₂H₁₄O₅
MW	238.24
InChIKey	CPSCLNDMBZOUQX-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	2.0114
PSA	87.74
MR	61.6616
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.9095
PM7_Total_Energy_ev	-3139.71187
PM7_Electronic_Energy_ev	-18211.51599
PM7_Dipole_Debye	2.78873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	274.01
PM7_COSMO_Volue_cubic_ang	284.91
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	3.1674263643159732
OPENEYE_Name	3-[5-[(~{E})-2-carboxyvinyl]-3,4-dimethyl-2-furyl]propanoic acid
SMILES	c1(c(c(oc1C=CC(=O)O)CCC(=O)O)C)C
Canonical_SMILES	OC(=O)CCc1oc(c(c1C)C)/C=C/C(=O)O
InChI	1/C12H14O5/c1-7-8(2)10(4-6-12(15)16)17-9(7)3-5-11(13)14/h3,5H,4,6H2,1-2H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H14O5/c1-7-8(2)10(4-6-12(15)16)17-9(7)3-5-11(13)14/h3,5H,4,6H2,1-2H3,(H,13,14)(H,15,16)/b5-3+
AuxInfo	1/1/N:9,10,5,11,6,12,1,2,3,4,7,8,13,16,14,17,15/E:(13,14)(15,16)/F:9,10,5,11,6,12,1,2,3,4,7,8,16,13,17,14,15/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;w5;s6;;s1;s2;s4;s8s11;d7;d8;s3s4;s7;s8;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s16;s17;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;-2.9517,.8996,0;4.1678,1.8749,0;-.5888,-.8082,0;1.5883,-.8097,0;2.2648,1.2595,0;3.2163,1.5672,0;-3.1601,1.8777,0;4.91,1.2047,0;.5008,1.5426,0;-3.6946,.2302,0;4.377,2.8527,0;-1.3618,1.7495,0;-1.8964,.102,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;-4.1702,.3845,0;4.8528,3.0065,0;
Duplicates	ChEBI177978
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177978.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177978.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177978.sdf