CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184514 (99220)

Formula C₁₂H₁₆O₅

MW 240.26

InChIKey HZVYFXMSXIRDBK-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 3

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 -0.06

logP 2.0125

PSA 87.74

MR 61.1846

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.70476

PM7_Total_Energy_ev -3167.28102

PM7_Electronic_Energy_ev -20530.37255

PM7_Dipole_Debye 1.84985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev 0.498

PM7_COSMO_Area_square_ang 250.59

PM7_COSMO_Volue_cubic_ang 288.49

PM7_Electron_Affinity_ev -0.498

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 9.397

PM7_Global_Hardness_ev 4.6985

PM7_Global_Softness_ev 0.21283388315419816

PM7_Chemical_Potential_ev -4.2005

PM7_Electronigativity_ev 4.2005

PM7_Back_Donation_Energy_ev -1.174625

PM7_Electrophilicity_ev 1.8776418271788868

OPENEYE_Name 4-[5-(2-carboxyethyl)-4-methyl-2-furyl]butanoic acid

SMILES c1c(c(oc1CCCC(=O)O)CCC(=O)O)C

Canonical_SMILES OC(=O)CCCc1oc(c(c1)C)CCC(=O)O

InChI 1/C12H16O5/c1-8-7-9(3-2-4-11(13)14)17-10(8)5-6-12(15)16/h7H,2-6H2,1H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H16O5/c1-8-7-9(3-2-4-11(13)14)17-10(8)5-6-12(15)16/h7H,2-6H2,1H3,(H,13,14)(H,15,16)

AuxInfo 1/1/N:7,12,8,11,9,10,1,2,3,4,6,5,14,17,13,16,15/E:(13,14)(15,16)/F:7,12,8,11,9,10,1,2,3,4,6,5,17,14,16,13,15/rA:33nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s2;s3;s4;s5s9;s6;s8s11;d5;d6;s3s4;s5;s6;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;-4.1112,2.1863,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.2163,1.5672,0;-3.1601,1.8777,0;-2.2089,1.5691,0;4.91,1.2047,0;-4.3195,3.1644,0;.5008,1.5426,0;4.377,2.8527,0;-4.8541,1.5169,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-2.3632,1.0935,0;-2.0546,2.0446,0;4.8528,3.0065,0;-5.3297,1.6712,0;

Duplicates ChEBI184514

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184514.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184514.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184514.sdf

Formula	C₁₂H₁₆O₅
MW	240.26
InChIKey	HZVYFXMSXIRDBK-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	3
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	-0.06
logP	2.0125
PSA	87.74
MR	61.1846
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.70476
PM7_Total_Energy_ev	-3167.28102
PM7_Electronic_Energy_ev	-20530.37255
PM7_Dipole_Debye	1.84985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	0.498
PM7_COSMO_Area_square_ang	250.59
PM7_COSMO_Volue_cubic_ang	288.49
PM7_Electron_Affinity_ev	-0.498
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	9.397
PM7_Global_Hardness_ev	4.6985
PM7_Global_Softness_ev	0.21283388315419816
PM7_Chemical_Potential_ev	-4.2005
PM7_Electronigativity_ev	4.2005
PM7_Back_Donation_Energy_ev	-1.174625
PM7_Electrophilicity_ev	1.8776418271788868
OPENEYE_Name	4-[5-(2-carboxyethyl)-4-methyl-2-furyl]butanoic acid
SMILES	c1c(c(oc1CCCC(=O)O)CCC(=O)O)C
Canonical_SMILES	OC(=O)CCCc1oc(c(c1)C)CCC(=O)O
InChI	1/C12H16O5/c1-8-7-9(3-2-4-11(13)14)17-10(8)5-6-12(15)16/h7H,2-6H2,1H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H16O5/c1-8-7-9(3-2-4-11(13)14)17-10(8)5-6-12(15)16/h7H,2-6H2,1H3,(H,13,14)(H,15,16)
AuxInfo	1/1/N:7,12,8,11,9,10,1,2,3,4,6,5,14,17,13,16,15/E:(13,14)(15,16)/F:7,12,8,11,9,10,1,2,3,4,6,5,17,14,16,13,15/rA:33nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s2;s3;s4;s5s9;s6;s8s11;d5;d6;s3s4;s5;s6;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;-4.1112,2.1863,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.2163,1.5672,0;-3.1601,1.8777,0;-2.2089,1.5691,0;4.91,1.2047,0;-4.3195,3.1644,0;.5008,1.5426,0;4.377,2.8527,0;-4.8541,1.5169,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-2.3632,1.0935,0;-2.0546,2.0446,0;4.8528,3.0065,0;-5.3297,1.6712,0;
Duplicates	ChEBI184514
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184514.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184514.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184514.sdf