CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04297_t1 (4612)

Formula C₁₇H₂₂N₂O₃

MW 302.37

InChIKey NPNPBMXXFDGFHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.5909

PSA 66.81

MR 88.9565

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.87556

PM7_Total_Energy_ev -3640.54726

PM7_Electronic_Energy_ev -25836.42702

PM7_Dipole_Debye 8.35545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev -1.569

PM7_COSMO_Area_square_ang 352.22

PM7_COSMO_Volue_cubic_ang 390.9

PM7_Electron_Affinity_ev 1.569

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 6.66

PM7_Global_Hardness_ev 3.33

PM7_Global_Softness_ev 0.3003003003003003

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -0.8325

PM7_Electrophilicity_ev 3.603633783783784

OPENEYE_Name (~{Z},4~{R})-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-~{N},7-dioxo-hept-5-enamide

SMILES c1cc(ccc1C(=O)C(=CC(CCC(=O)N=O)C)C)N(C)C

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

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/h6-9,11-12H,5,10H2,1-4H3

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/h6-9,11-12H,5,10H2,1-4H3/b13-11-/t12-/m1/s1

AuxInfo 1/0/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)/rA:44cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5;s7s9;s8;s11;;;;w9s10s14;s12;s6s15s16;d10;d12;d18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-4.25,0;1.7321,-4.75,0;-.866,-3.25,0;0,-1.75,0;0,-3.75,0;2.5981,-5.25,0;-.5,-4.616,0;-1.7321,-1.75,0;-.866,3.5104,0;.866,3.5104,0;-.866,-2.25,0;3.4641,-4.75,0;0,3.0104,0;.866,-2.25,0;2.5981,-6.25,0;4.3301,-5.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-4.683,0;1.116,-3.817,0;1.9821,-4.317,0;1.4821,-5.183,0;-1.299,-3.5,0;.25,-3.317,0;-.067,-4.866,0;-.933,-4.366,0;-.75,-5.049,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-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;

Duplicates DB04297_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04297_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04297_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04297_t1.sdf

Formula	C₁₇H₂₂N₂O₃
MW	302.37
InChIKey	NPNPBMXXFDGFHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.5909
PSA	66.81
MR	88.9565
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.87556
PM7_Total_Energy_ev	-3640.54726
PM7_Electronic_Energy_ev	-25836.42702
PM7_Dipole_Debye	8.35545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	-1.569
PM7_COSMO_Area_square_ang	352.22
PM7_COSMO_Volue_cubic_ang	390.9
PM7_Electron_Affinity_ev	1.569
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	6.66
PM7_Global_Hardness_ev	3.33
PM7_Global_Softness_ev	0.3003003003003003
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-0.8325
PM7_Electrophilicity_ev	3.603633783783784
OPENEYE_Name	(~{Z},4~{R})-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-~{N},7-dioxo-hept-5-enamide
SMILES	c1cc(ccc1C(=O)C(=CC(CCC(=O)N=O)C)C)N(C)C
Canonical_SMILES	C[C@@H](/C=C(C(=O)c1ccc(cc1)N(C)C)/C)CCC(=O)N=O
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/h6-9,11-12H,5,10H2,1-4H3
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/h6-9,11-12H,5,10H2,1-4H3/b13-11-/t12-/m1/s1
AuxInfo	1/0/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)/rA:44cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5;s7s9;s8;s11;;;;w9s10s14;s12;s6s15s16;d10;d12;d18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-4.25,0;1.7321,-4.75,0;-.866,-3.25,0;0,-1.75,0;0,-3.75,0;2.5981,-5.25,0;-.5,-4.616,0;-1.7321,-1.75,0;-.866,3.5104,0;.866,3.5104,0;-.866,-2.25,0;3.4641,-4.75,0;0,3.0104,0;.866,-2.25,0;2.5981,-6.25,0;4.3301,-5.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-4.683,0;1.116,-3.817,0;1.9821,-4.317,0;1.4821,-5.183,0;-1.299,-3.5,0;.25,-3.317,0;-.067,-4.866,0;-.933,-4.366,0;-.75,-5.049,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-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;
Duplicates	DB04297_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04297_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04297_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04297_t1.sdf