CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193307 (106666)

Formula C₁₃H₁₈O₂

MW 206.28

InChIKey ZVSXKFNTWOIGJI-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.2642

PSA 37.3

MR 62.0218

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.2709

PM7_Total_Energy_ev -2431.31788

PM7_Electronic_Energy_ev -14118.35875

PM7_Dipole_Debye 1.53845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev 0.235

PM7_COSMO_Area_square_ang 271.41

PM7_COSMO_Volue_cubic_ang 279.44

PM7_Electron_Affinity_ev -0.235

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 9.773

PM7_Global_Hardness_ev 4.8865

PM7_Global_Softness_ev 0.20464545175483476

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -1.221625

PM7_Electrophilicity_ev 2.2139007725365802

OPENEYE_Name 7-phenylheptanoic acid

SMILES c1ccc(cc1)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccccc1

InChI 1/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)/f/h14H

InChI_3D 1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)

AuxInfo 1/1/N:12,13,1,10,2,3,11,8,4,5,9,6,7,14,15/E:(5,6)(9,10)(14,15)/F:12,13,1,10,2,3,11,8,4,5,9,6,7,15,14/E:(5,6)(9,10)/rA:33nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9;s10;s11s12;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,9.0104,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;.866,9.5104,0;-.866,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.866,10.0104,0;

Duplicates ChEBI193307

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193307.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193307.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193307.sdf

Formula	C₁₃H₁₈O₂
MW	206.28
InChIKey	ZVSXKFNTWOIGJI-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.2642
PSA	37.3
MR	62.0218
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.2709
PM7_Total_Energy_ev	-2431.31788
PM7_Electronic_Energy_ev	-14118.35875
PM7_Dipole_Debye	1.53845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	0.235
PM7_COSMO_Area_square_ang	271.41
PM7_COSMO_Volue_cubic_ang	279.44
PM7_Electron_Affinity_ev	-0.235
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	9.773
PM7_Global_Hardness_ev	4.8865
PM7_Global_Softness_ev	0.20464545175483476
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-1.221625
PM7_Electrophilicity_ev	2.2139007725365802
OPENEYE_Name	7-phenylheptanoic acid
SMILES	c1ccc(cc1)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccccc1
InChI	1/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)/f/h14H
InChI_3D	1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)
AuxInfo	1/1/N:12,13,1,10,2,3,11,8,4,5,9,6,7,14,15/E:(5,6)(9,10)(14,15)/F:12,13,1,10,2,3,11,8,4,5,9,6,7,15,14/E:(5,6)(9,10)/rA:33nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9;s10;s11s12;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,9.0104,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;.866,9.5104,0;-.866,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.866,10.0104,0;
Duplicates	ChEBI193307
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193307.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193307.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193307.sdf