CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04297_t0 (4611)

Formula C₁₇H₂₂N₂O₃

MW 302.37

InChIKey RTKIYFITIVXBLE-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.9702

PSA 69.64

MR 87.2757

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.13074

PM7_Total_Energy_ev -3641.2385

PM7_Electronic_Energy_ev -25334.48531

PM7_Dipole_Debye 9.6956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.274

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 354.26

PM7_COSMO_Volue_cubic_ang 384.12

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 8.274

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 2.5228574342701724

OPENEYE_Name (2~{E},4~{E},6~{R})-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-hepta-2,4-dienehydroxamic acid

SMILES c1cc(ccc1C(=O)C(C=C(C=CC(=O)NO)C)C)N(C)C

Canonical_SMILES ONC(=O)/C=C/C(=C/[C@H](C(=O)c1ccc(cc1)N(C)C)C)/C

InChI 1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1

AuxInfo 1/1/N:13,14,15,16,7,1,2,3,4,8,9,11,17,5,6,12,10,18,19,21,20,22/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;s5;s7w9;s8;s11;;;;s9s10s14;s12;s6s15s16;d10;d12;s18;s1;s2;s3;s4;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-.5,0;3.4641,0,0;1.7321,-2,0;0,-1,0;2.5981,-1.5,0;3.4641,1,0;3.4641,-2,0;.366,-2.366,0;-.866,3.5104,0;.866,3.5104,0;.866,-1.5,0;4.3301,1.5,0;0,3.0104,0;-.866,-1.5,0;2.5981,1.5,0;4.3301,2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,-.25,0;3.8971,-.25,0;1.7321,-2.5,0;3.7141,-1.567,0;3.2141,-2.433,0;3.8971,-2.25,0;.799,-2.616,0;-.067,-2.116,0;.116,-2.799,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;1.116,-1.067,0;4.7631,1.25,0;4.7631,2.75,0;

Duplicates DB04297_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04297_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04297_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04297_t0.sdf

Formula	C₁₇H₂₂N₂O₃
MW	302.37
InChIKey	RTKIYFITIVXBLE-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.9702
PSA	69.64
MR	87.2757
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.13074
PM7_Total_Energy_ev	-3641.2385
PM7_Electronic_Energy_ev	-25334.48531
PM7_Dipole_Debye	9.6956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.274
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	354.26
PM7_COSMO_Volue_cubic_ang	384.12
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	8.274
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	2.5228574342701724
OPENEYE_Name	(2~{E},4~{E},6~{R})-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-hepta-2,4-dienehydroxamic acid
SMILES	c1cc(ccc1C(=O)C(C=C(C=CC(=O)NO)C)C)N(C)C
Canonical_SMILES	ONC(=O)/C=C/C(=C/[C@H](C(=O)c1ccc(cc1)N(C)C)C)/C
InChI	1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
AuxInfo	1/1/N:13,14,15,16,7,1,2,3,4,8,9,11,17,5,6,12,10,18,19,21,20,22/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;s5;s7w9;s8;s11;;;;s9s10s14;s12;s6s15s16;d10;d12;s18;s1;s2;s3;s4;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-.5,0;3.4641,0,0;1.7321,-2,0;0,-1,0;2.5981,-1.5,0;3.4641,1,0;3.4641,-2,0;.366,-2.366,0;-.866,3.5104,0;.866,3.5104,0;.866,-1.5,0;4.3301,1.5,0;0,3.0104,0;-.866,-1.5,0;2.5981,1.5,0;4.3301,2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1651,-.25,0;3.8971,-.25,0;1.7321,-2.5,0;3.7141,-1.567,0;3.2141,-2.433,0;3.8971,-2.25,0;.799,-2.616,0;-.067,-2.116,0;.116,-2.799,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;1.116,-1.067,0;4.7631,1.25,0;4.7631,2.75,0;
Duplicates	DB04297_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04297_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04297_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04297_t0.sdf