CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08333 (7921)

Formula C₁₄H₁₇NO₃

MW 247.29

InChIKey YWZBYSBZDQWXGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 2.8496

PSA 58.89

MR 69.936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.76373

PM7_Total_Energy_ev -3020.06431

PM7_Electronic_Energy_ev -19131.24061

PM7_Dipole_Debye 4.76646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 284.88

PM7_COSMO_Volue_cubic_ang 303.88

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 2.7448127435250975

OPENEYE_Name [(~{E})-(4-hydroxyphenyl)methyleneamino] cyclohexanecarboxylate

SMILES c1cc(ccc1C=NOC(=O)C2CCCCC2)O

Canonical_SMILES O=C(C1CCCCC1)O/N=C/c1ccc(cc1)O

InChI 1/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2

InChI_3D 1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+

AuxInfo 1/0/N:9,10,11,12,13,1,2,3,4,7,5,14,6,8,15,17,16,18/E:(2,3)(4,5)(6,7)(8,9)/rA:35nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;s11;s8s12s13;w7;d8;s6;s8s15;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.7321,-3,0;.4368,-6.2875,0;.0939,-5.3481,0;1.4207,-6.466,0;.7415,-4.5794,0;2.0684,-5.6972,0;1.7321,-4.75,0;.866,-1.5,0;2.5981,-2.5,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;.4353,-6.7875,0;-.0557,-6.3738,0;-.3392,-5.5981,0;-.2272,-4.9648,0;1.853,-6.7172,0;1.2479,-6.9351,0;.3085,-4.3294,0;.9116,-4.1092,0;2.5029,-5.4498,0;2.3883,-6.0815,0;2.2248,-4.6651,0;-.433,3.2604,0;

Duplicates DB08333

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08333.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08333.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08333.sdf

Formula	C₁₄H₁₇NO₃
MW	247.29
InChIKey	YWZBYSBZDQWXGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	2.8496
PSA	58.89
MR	69.936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.76373
PM7_Total_Energy_ev	-3020.06431
PM7_Electronic_Energy_ev	-19131.24061
PM7_Dipole_Debye	4.76646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	284.88
PM7_COSMO_Volue_cubic_ang	303.88
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	2.7448127435250975
OPENEYE_Name	[(~{E})-(4-hydroxyphenyl)methyleneamino] cyclohexanecarboxylate
SMILES	c1cc(ccc1C=NOC(=O)C2CCCCC2)O
Canonical_SMILES	O=C(C1CCCCC1)O/N=C/c1ccc(cc1)O
InChI	1/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2
InChI_3D	1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+
AuxInfo	1/0/N:9,10,11,12,13,1,2,3,4,7,5,14,6,8,15,17,16,18/E:(2,3)(4,5)(6,7)(8,9)/rA:35nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;s11;s8s12s13;w7;d8;s6;s8s15;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.7321,-3,0;.4368,-6.2875,0;.0939,-5.3481,0;1.4207,-6.466,0;.7415,-4.5794,0;2.0684,-5.6972,0;1.7321,-4.75,0;.866,-1.5,0;2.5981,-2.5,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;.4353,-6.7875,0;-.0557,-6.3738,0;-.3392,-5.5981,0;-.2272,-4.9648,0;1.853,-6.7172,0;1.2479,-6.9351,0;.3085,-4.3294,0;.9116,-4.1092,0;2.5029,-5.4498,0;2.3883,-6.0815,0;2.2248,-4.6651,0;-.433,3.2604,0;
Duplicates	DB08333
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08333.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08333.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08333.sdf