CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192760 (106306)

Formula C₁₄H₁₈O₄

MW 250.29

InChIKey IVEWFDRWBLCGQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

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 2.94

logP 2.8903

PSA 55.76

MR 68.1575

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.09448

PM7_Total_Energy_ev -3143.92435

PM7_Electronic_Energy_ev -20933.49984

PM7_Dipole_Debye 2.05841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 275.63

PM7_COSMO_Volue_cubic_ang 306.18

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.6452657499105117

OPENEYE_Name cyclohexyl 4-hydroxy-3-methoxy-benzoate

SMILES c1cc(c(cc1C(=O)OC2CCCCC2)OC)O

Canonical_SMILES COc1cc(ccc1O)C(=O)OC1CCCCC1

InChI 1/C14H18O4/c1-17-13-9-10(7-8-12(13)15)14(16)18-11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3

InChI_3D 1S/C14H18O4/c1-17-13-9-10(7-8-12(13)15)14(16)18-11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3

AuxInfo 1/0/N:14,8,9,10,11,12,1,2,3,4,13,5,6,7,16,15,17,18/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;s10;s11s12;;d7;s5;s6s14;s7s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;6.0935,-.0321,0;5.4525,.7355,0;5.7547,-.973,0;4.4627,.5605,0;4.7648,-1.148,0;4.1138,-.3822,0;.866,3.5104,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.5269,-.2814,0;6.4151,.3508,0;5.8859,.9849,0;5.2817,1.2054,0;5.7554,-1.473,0;6.2473,-1.0586,0;4.4634,1.0605,0;3.9706,.649,0;4.3329,-1.4,0;4.937,-1.6175,0;3.7934,-.766,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;

Duplicates ChEBI192760

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192760.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192760.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192760.sdf

Formula	C₁₄H₁₈O₄
MW	250.29
InChIKey	IVEWFDRWBLCGQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
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	2.94
logP	2.8903
PSA	55.76
MR	68.1575
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.09448
PM7_Total_Energy_ev	-3143.92435
PM7_Electronic_Energy_ev	-20933.49984
PM7_Dipole_Debye	2.05841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	275.63
PM7_COSMO_Volue_cubic_ang	306.18
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.6452657499105117
OPENEYE_Name	cyclohexyl 4-hydroxy-3-methoxy-benzoate
SMILES	c1cc(c(cc1C(=O)OC2CCCCC2)OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)OC1CCCCC1
InChI	1/C14H18O4/c1-17-13-9-10(7-8-12(13)15)14(16)18-11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3
InChI_3D	1S/C14H18O4/c1-17-13-9-10(7-8-12(13)15)14(16)18-11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3
AuxInfo	1/0/N:14,8,9,10,11,12,1,2,3,4,13,5,6,7,16,15,17,18/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;s10;s11s12;;d7;s5;s6s14;s7s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;6.0935,-.0321,0;5.4525,.7355,0;5.7547,-.973,0;4.4627,.5605,0;4.7648,-1.148,0;4.1138,-.3822,0;.866,3.5104,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.5269,-.2814,0;6.4151,.3508,0;5.8859,.9849,0;5.2817,1.2054,0;5.7554,-1.473,0;6.2473,-1.0586,0;4.4634,1.0605,0;3.9706,.649,0;4.3329,-1.4,0;4.937,-1.6175,0;3.7934,-.766,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;
Duplicates	ChEBI192760
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192760.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192760.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192760.sdf