CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12150_s0 (9893)

Formula C₁₆H₁₈O₃

MW 258.32

InChIKey AUZUGWXLBGZUPP-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.4012

PSA 54.37

MR 75.0058

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.43812

PM7_Total_Energy_ev -3094.62435

PM7_Electronic_Energy_ev -20551.54337

PM7_Dipole_Debye 2.79189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev -0.318

PM7_COSMO_Area_square_ang 293.69

PM7_COSMO_Volue_cubic_ang 322.11

PM7_Electron_Affinity_ev 0.318

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -4.938

PM7_Electronigativity_ev 4.938

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 2.6389441558441558

OPENEYE_Name (2~{S})-2-[4-[(~{E})-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid

SMILES c1cc(ccc1C=C2C(=O)CCCC2)C(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](c1ccc(cc1)/C=C/1CCCCC1=O)C

InChI 1/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+/t11-/m0/s1

AuxInfo 1/1/N:15,13,14,11,12,1,2,3,4,9,16,5,6,7,8,10,17,18,19/E:(6,7)(8,9)(18,19)/F:15,13,14,11,12,1,2,3,4,9,16,5,6,7,8,10,17,19,18/E:(6,7)(8,9)/rA:37cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5w7;;s7;s8;s11;s12s13;;s6s10s15;d8;d10;s10;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.25,0;.8631,-3.25,0;0,-1.75,0;0,4.7604,0;1.7306,-1.7475,0;1.7337,-3.7526,0;2.6012,-2.2501,0;2.6071,-3.2552,0;-1,3.7604,0;0,3.7604,0;-.0036,-3.7488,0;-.866,5.2604,0;.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-2,0;2.0516,-1.3641,0;1.4085,-1.3651,0;1.4115,-4.135,0;2.0535,-4.1369,0;3.0939,-2.335,0;2.7712,-1.7799,0;2.7772,-3.7254,0;3.0993,-3.1674,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,3.7604,0;.866,5.7604,0;

Duplicates DB12150_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12150_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12150_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12150_s0.sdf

Formula	C₁₆H₁₈O₃
MW	258.32
InChIKey	AUZUGWXLBGZUPP-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.4012
PSA	54.37
MR	75.0058
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.43812
PM7_Total_Energy_ev	-3094.62435
PM7_Electronic_Energy_ev	-20551.54337
PM7_Dipole_Debye	2.79189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	-0.318
PM7_COSMO_Area_square_ang	293.69
PM7_COSMO_Volue_cubic_ang	322.11
PM7_Electron_Affinity_ev	0.318
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-4.938
PM7_Electronigativity_ev	4.938
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	2.6389441558441558
OPENEYE_Name	(2~{S})-2-[4-[(~{E})-(2-oxocyclohexylidene)methyl]phenyl]propanoic acid
SMILES	c1cc(ccc1C=C2C(=O)CCCC2)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](c1ccc(cc1)/C=C/1CCCCC1=O)C
InChI	1/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+/t11-/m0/s1
AuxInfo	1/1/N:15,13,14,11,12,1,2,3,4,9,16,5,6,7,8,10,17,18,19/E:(6,7)(8,9)(18,19)/F:15,13,14,11,12,1,2,3,4,9,16,5,6,7,8,10,17,19,18/E:(6,7)(8,9)/rA:37cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5w7;;s7;s8;s11;s12s13;;s6s10s15;d8;d10;s10;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.25,0;.8631,-3.25,0;0,-1.75,0;0,4.7604,0;1.7306,-1.7475,0;1.7337,-3.7526,0;2.6012,-2.2501,0;2.6071,-3.2552,0;-1,3.7604,0;0,3.7604,0;-.0036,-3.7488,0;-.866,5.2604,0;.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-2,0;2.0516,-1.3641,0;1.4085,-1.3651,0;1.4115,-4.135,0;2.0535,-4.1369,0;3.0939,-2.335,0;2.7712,-1.7799,0;2.7772,-3.7254,0;3.0993,-3.1674,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,3.7604,0;.866,5.7604,0;
Duplicates	DB12150_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12150_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12150_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12150_s0.sdf