CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195048 (108241)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey QKNZNUNCDJZTCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.0336

PSA 26.3

MR 56.9495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.4509

PM7_Total_Energy_ev -2280.8881

PM7_Electronic_Energy_ev -13085.6294

PM7_Dipole_Debye 2.23603

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.078

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 252.19

PM7_COSMO_Volue_cubic_ang 256.8

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 10.078

PM7_Energy_Gap_ev 9.524

PM7_Global_Hardness_ev 4.762

PM7_Global_Softness_ev 0.20999580008399832

PM7_Chemical_Potential_ev -5.316

PM7_Electronigativity_ev 5.316

PM7_Back_Donation_Energy_ev -1.1905

PM7_Electrophilicity_ev 2.9672255354892902

OPENEYE_Name pentyl benzoate

SMILES c1ccc(cc1)C(=O)OCCCCC

Canonical_SMILES CCCCCOC(=O)c1ccccc1

InChI 1/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3

InChI_3D 1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3

AuxInfo 1/0/N:8,9,10,1,2,3,11,4,5,12,6,7,13,14/E:(5,6)(8,9)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s9;s10;s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-5.1962,1.7604,0;-4.3301,2.2604,0;-3.4641,2.7604,0;-2.5981,3.2604,0;-1.7321,3.7604,0;.866,4.2604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4462,2.1934,0;-4.9462,1.3274,0;-5.6292,1.5104,0;-4.0801,1.8274,0;-4.5801,2.6934,0;-3.2141,2.3274,0;-3.7141,3.1934,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-1.4821,3.3274,0;-1.9821,4.1934,0;

Duplicates ChEBI195048

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195048.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195048.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195048.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	QKNZNUNCDJZTCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.0336
PSA	26.3
MR	56.9495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.4509
PM7_Total_Energy_ev	-2280.8881
PM7_Electronic_Energy_ev	-13085.6294
PM7_Dipole_Debye	2.23603
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.078
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	252.19
PM7_COSMO_Volue_cubic_ang	256.8
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	10.078
PM7_Energy_Gap_ev	9.524
PM7_Global_Hardness_ev	4.762
PM7_Global_Softness_ev	0.20999580008399832
PM7_Chemical_Potential_ev	-5.316
PM7_Electronigativity_ev	5.316
PM7_Back_Donation_Energy_ev	-1.1905
PM7_Electrophilicity_ev	2.9672255354892902
OPENEYE_Name	pentyl benzoate
SMILES	c1ccc(cc1)C(=O)OCCCCC
Canonical_SMILES	CCCCCOC(=O)c1ccccc1
InChI	1/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChI_3D	1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
AuxInfo	1/0/N:8,9,10,1,2,3,11,4,5,12,6,7,13,14/E:(5,6)(8,9)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s9;s10;s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-5.1962,1.7604,0;-4.3301,2.2604,0;-3.4641,2.7604,0;-2.5981,3.2604,0;-1.7321,3.7604,0;.866,4.2604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4462,2.1934,0;-4.9462,1.3274,0;-5.6292,1.5104,0;-4.0801,1.8274,0;-4.5801,2.6934,0;-3.2141,2.3274,0;-3.7141,3.1934,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-1.4821,3.3274,0;-1.9821,4.1934,0;
Duplicates	ChEBI195048
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195048.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195048.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195048.sdf