CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183779 (98565)

Formula C₁₂H₁₄O₄

MW 222.24

InChIKey ZFCRXHHGVUYVTG-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.8651

PSA 55.76

MR 58.4708

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.9596

PM7_Total_Energy_ev -2844.32246

PM7_Electronic_Energy_ev -16496.90003

PM7_Dipole_Debye 2.00501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev 0.096

PM7_COSMO_Area_square_ang 251.82

PM7_COSMO_Volue_cubic_ang 261.32

PM7_Electron_Affinity_ev -0.096

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 8.861

PM7_Global_Hardness_ev 4.4305

PM7_Global_Softness_ev 0.2257081593499605

PM7_Chemical_Potential_ev -4.3345

PM7_Electronigativity_ev 4.3345

PM7_Back_Donation_Energy_ev -1.107625

PM7_Electrophilicity_ev 2.1202900631982846

OPENEYE_Name 4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid

SMILES c1cc2c(cc1CCCC(=O)O)OCCO2

Canonical_SMILES OC(=O)CCCc1ccc2c(c1)OCCO2

InChI 1/C12H14O4/c13-12(14)3-1-2-9-4-5-10-11(8-9)16-7-6-15-10/h4-5,8H,1-3,6-7H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H14O4/c13-12(14)3-1-2-9-4-5-10-11(8-9)16-7-6-15-10/h4-5,8H,1-3,6-7H2,(H,13,14)

AuxInfo 1/1/N:12,10,11,1,2,8,9,3,4,5,6,7,13,16,14,15/E:(13,14)/F:12,10,11,1,2,8,9,3,4,5,6,7,16,13,14,15/rA:30nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s4;s7;s10s11;d7;s5s8;s6s9;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-3.4613,-3.0106,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;-2.5959,-2.5094,0;-1.7306,-2.0082,0;-4.328,-2.5119,0;2.6012,.5067,0;2.6038,-1.5046,0;-3.4598,-4.0106,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-2.8466,-2.0767,0;-2.3453,-2.942,0;-1.48,-2.4408,0;-1.9812,-1.5755,0;-3.8925,-4.2612,0;

Duplicates ChEBI183779

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183779.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183779.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183779.sdf

Formula	C₁₂H₁₄O₄
MW	222.24
InChIKey	ZFCRXHHGVUYVTG-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.8651
PSA	55.76
MR	58.4708
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.9596
PM7_Total_Energy_ev	-2844.32246
PM7_Electronic_Energy_ev	-16496.90003
PM7_Dipole_Debye	2.00501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	0.096
PM7_COSMO_Area_square_ang	251.82
PM7_COSMO_Volue_cubic_ang	261.32
PM7_Electron_Affinity_ev	-0.096
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	8.861
PM7_Global_Hardness_ev	4.4305
PM7_Global_Softness_ev	0.2257081593499605
PM7_Chemical_Potential_ev	-4.3345
PM7_Electronigativity_ev	4.3345
PM7_Back_Donation_Energy_ev	-1.107625
PM7_Electrophilicity_ev	2.1202900631982846
OPENEYE_Name	4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
SMILES	c1cc2c(cc1CCCC(=O)O)OCCO2
Canonical_SMILES	OC(=O)CCCc1ccc2c(c1)OCCO2
InChI	1/C12H14O4/c13-12(14)3-1-2-9-4-5-10-11(8-9)16-7-6-15-10/h4-5,8H,1-3,6-7H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H14O4/c13-12(14)3-1-2-9-4-5-10-11(8-9)16-7-6-15-10/h4-5,8H,1-3,6-7H2,(H,13,14)
AuxInfo	1/1/N:12,10,11,1,2,8,9,3,4,5,6,7,13,16,14,15/E:(13,14)/F:12,10,11,1,2,8,9,3,4,5,6,7,16,13,14,15/rA:30nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s4;s7;s10s11;d7;s5s8;s6s9;s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-3.4613,-3.0106,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;-2.5959,-2.5094,0;-1.7306,-2.0082,0;-4.328,-2.5119,0;2.6012,.5067,0;2.6038,-1.5046,0;-3.4598,-4.0106,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-2.8466,-2.0767,0;-2.3453,-2.942,0;-1.48,-2.4408,0;-1.9812,-1.5755,0;-3.8925,-4.2612,0;
Duplicates	ChEBI183779
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183779.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183779.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183779.sdf