CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34405 (10930)

Formula C₁₄H₂₀O₃

MW 236.31

InChIKey ZRVIYEJYXIDATJ-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.734

PSA 46.53

MR 68.7353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.82592

PM7_Total_Energy_ev -2876.23344

PM7_Electronic_Energy_ev -17425.0885

PM7_Dipole_Debye 3.32815

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 301.06

PM7_COSMO_Volue_cubic_ang 308.64

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.7626044726301737

OPENEYE_Name 4-heptoxybenzoic acid

SMILES c1cc(ccc1C(=O)O)OCCCCCCC

Canonical_SMILES CCCCCCCOc1ccc(cc1)C(=O)O

InChI 1/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)

AuxInfo 1/1/N:8,9,10,11,12,13,1,2,3,4,14,5,6,7,15,16,17/E:(7,8)(9,10)(15,16)/F:8,9,10,11,12,13,1,2,3,4,14,5,6,7,16,15,17/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;s10;s11;s12;s13;d7;s7;s6s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;6.0622,6.5104,0;5.1962,6.0104,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;-.866,-1.5,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;4.9462,6.4434,0;5.4462,5.5774,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;.866,-2,0;

Duplicates ChEBI34405

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34405.sdf

Formula	C₁₄H₂₀O₃
MW	236.31
InChIKey	ZRVIYEJYXIDATJ-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.734
PSA	46.53
MR	68.7353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.82592
PM7_Total_Energy_ev	-2876.23344
PM7_Electronic_Energy_ev	-17425.0885
PM7_Dipole_Debye	3.32815
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	301.06
PM7_COSMO_Volue_cubic_ang	308.64
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.7626044726301737
OPENEYE_Name	4-heptoxybenzoic acid
SMILES	c1cc(ccc1C(=O)O)OCCCCCCC
Canonical_SMILES	CCCCCCCOc1ccc(cc1)C(=O)O
InChI	1/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)
AuxInfo	1/1/N:8,9,10,11,12,13,1,2,3,4,14,5,6,7,15,16,17/E:(7,8)(9,10)(15,16)/F:8,9,10,11,12,13,1,2,3,4,14,5,6,7,16,15,17/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;s10;s11;s12;s13;d7;s7;s6s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;6.0622,6.5104,0;5.1962,6.0104,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;-.866,-1.5,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;4.9462,6.4434,0;5.4462,5.5774,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;.866,-2,0;
Duplicates	ChEBI34405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34405.sdf