CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182476 (97571)

Formula C₁₃H₁₆O₄

MW 236.27

InChIKey ZKCUSCDHGAMOSP-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.6846

PSA 63.6

MR 64.6678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.05805

PM7_Total_Energy_ev -2994.3083

PM7_Electronic_Energy_ev -18868.20206

PM7_Dipole_Debye 1.98348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.928

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 269.78

PM7_COSMO_Volue_cubic_ang 293.97

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 9.928

PM7_Energy_Gap_ev 8.804

PM7_Global_Hardness_ev 4.402

PM7_Global_Softness_ev 0.22716946842344388

PM7_Chemical_Potential_ev -5.526

PM7_Electronigativity_ev 5.526

PM7_Back_Donation_Energy_ev -1.1005

PM7_Electrophilicity_ev 3.4685002271694683

OPENEYE_Name 4-butanoyl-3-methoxy-5-methyl-benzoic acid

SMILES c1c(cc(c(c1C)C(=O)CCC)OC)C(=O)O

Canonical_SMILES CCCC(=O)c1c(C)cc(cc1OC)C(=O)O

InChI 1/C13H16O4/c1-4-5-10(14)12-8(2)6-9(13(15)16)7-11(12)17-3/h6-7H,4-5H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H16O4/c1-4-5-10(14)12-8(2)6-9(13(15)16)7-11(12)17-3/h6-7H,4-5H2,1-3H3,(H,15,16)

AuxInfo 1/1/N:10,9,11,13,12,1,2,5,3,7,6,4,8,14,15,16,17/E:(15,16)/F:10,9,11,13,12,1,2,5,3,7,6,4,8,14,16,15,17/rA:33nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s4;s3;s5;;;s7;s10s12;d7;d8;s8;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;4.9793,.8656,0;-.866,3.5104,0;3.2502,1.8707,0;4.1147,1.3681,0;2.3886,3.3732,0;-2.5995,.495,0;-1.7313,-1.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;4.728,.4333,0;5.2305,1.2978,0;5.4115,.6143,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.9989,1.4384,0;3.5014,2.3029,0;4.366,1.8004,0;3.8634,.9358,0;-2.164,-1.2544,0;

Duplicates ChEBI182476

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182476.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182476.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182476.sdf

Formula	C₁₃H₁₆O₄
MW	236.27
InChIKey	ZKCUSCDHGAMOSP-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.6846
PSA	63.6
MR	64.6678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.05805
PM7_Total_Energy_ev	-2994.3083
PM7_Electronic_Energy_ev	-18868.20206
PM7_Dipole_Debye	1.98348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.928
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	269.78
PM7_COSMO_Volue_cubic_ang	293.97
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	9.928
PM7_Energy_Gap_ev	8.804
PM7_Global_Hardness_ev	4.402
PM7_Global_Softness_ev	0.22716946842344388
PM7_Chemical_Potential_ev	-5.526
PM7_Electronigativity_ev	5.526
PM7_Back_Donation_Energy_ev	-1.1005
PM7_Electrophilicity_ev	3.4685002271694683
OPENEYE_Name	4-butanoyl-3-methoxy-5-methyl-benzoic acid
SMILES	c1c(cc(c(c1C)C(=O)CCC)OC)C(=O)O
Canonical_SMILES	CCCC(=O)c1c(C)cc(cc1OC)C(=O)O
InChI	1/C13H16O4/c1-4-5-10(14)12-8(2)6-9(13(15)16)7-11(12)17-3/h6-7H,4-5H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H16O4/c1-4-5-10(14)12-8(2)6-9(13(15)16)7-11(12)17-3/h6-7H,4-5H2,1-3H3,(H,15,16)
AuxInfo	1/1/N:10,9,11,13,12,1,2,5,3,7,6,4,8,14,15,16,17/E:(15,16)/F:10,9,11,13,12,1,2,5,3,7,6,4,8,14,16,15,17/rA:33nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s4;s3;s5;;;s7;s10s12;d7;d8;s8;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;4.9793,.8656,0;-.866,3.5104,0;3.2502,1.8707,0;4.1147,1.3681,0;2.3886,3.3732,0;-2.5995,.495,0;-1.7313,-1.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;4.728,.4333,0;5.2305,1.2978,0;5.4115,.6143,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.9989,1.4384,0;3.5014,2.3029,0;4.366,1.8004,0;3.8634,.9358,0;-2.164,-1.2544,0;
Duplicates	ChEBI182476
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182476.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182476.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182476.sdf