CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08635_t1 (8253)

Formula C₂₀H₂₁N₂O₄

MW 353.4

InChIKey QLLZAVDYYAQESE-HZALARHONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 4.9795

PSA 86.36

MR 105.841

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.9524

PM7_Total_Energy_ev -4292.15328

PM7_Electronic_Energy_ev -29969.11093

PM7_Dipole_Debye 31.90474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.631

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 398.32

PM7_COSMO_Volue_cubic_ang 432.84

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 4.631

PM7_Energy_Gap_ev 4.565

PM7_Global_Hardness_ev 2.2825

PM7_Global_Softness_ev 0.43811610076670315

PM7_Chemical_Potential_ev -2.3485

PM7_Electronigativity_ev 2.3485

PM7_Back_Donation_Energy_ev -0.570625

PM7_Electrophilicity_ev 1.2082042168674698

OPENEYE_Name 5-[~{N}-methyl-4-[(~{E})-2-(4-nitrophenyl)vinyl]anilino]pentanoate

SMILES c1cc(ccc1C=Cc2ccc(cc2)N(=O)=O)N(C)CCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCCN(c1ccc(cc1)/C=C/c1ccc(cc1)N(=O)=O)C

InChI 1/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/p-1/fC20H21N2O4/q-1

InChI_3D 1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+

AuxInfo 1/1/N:16,18,19,17,13,14,1,2,3,4,5,6,7,8,20,9,10,11,12,15,21,22,24,26,23,25/E:(7,8)(9,10)(11,12)(13,14)(23,24)(25,26)/F:m/E:m/CRV:22.5/rA:47cCCCCCCCCCCCCCCCCCCCCNNOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;;s15;s17;s18;s19;s11s16s20;s12;d22;d15;d22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4.0027,0;-.0015,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;0,-1,0;.866,-1.5,0;4.3301,5.5104,0;-.866,3.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,3.0104,0;.866,-5.5104,0;1.7321,-6.0104,0;5.1962,5.0104,0;0,-6.0104,0;4.3301,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-.433,-1.25,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.7141,4.5774,0;3.2141,5.4434,0;2.8481,4.0774,0;2.3481,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;.616,3.9434,0;

Duplicates DB08635_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08635_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08635_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08635_t1.sdf

Formula	C₂₀H₂₁N₂O₄
MW	353.4
InChIKey	QLLZAVDYYAQESE-HZALARHONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	4.9795
PSA	86.36
MR	105.841
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.9524
PM7_Total_Energy_ev	-4292.15328
PM7_Electronic_Energy_ev	-29969.11093
PM7_Dipole_Debye	31.90474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.631
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	398.32
PM7_COSMO_Volue_cubic_ang	432.84
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	4.631
PM7_Energy_Gap_ev	4.565
PM7_Global_Hardness_ev	2.2825
PM7_Global_Softness_ev	0.43811610076670315
PM7_Chemical_Potential_ev	-2.3485
PM7_Electronigativity_ev	2.3485
PM7_Back_Donation_Energy_ev	-0.570625
PM7_Electrophilicity_ev	1.2082042168674698
OPENEYE_Name	5-[~{N}-methyl-4-[(~{E})-2-(4-nitrophenyl)vinyl]anilino]pentanoate
SMILES	c1cc(ccc1C=Cc2ccc(cc2)N(=O)=O)N(C)CCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCCN(c1ccc(cc1)/C=C/c1ccc(cc1)N(=O)=O)C
InChI	1/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/p-1/fC20H21N2O4/q-1
InChI_3D	1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+
AuxInfo	1/1/N:16,18,19,17,13,14,1,2,3,4,5,6,7,8,20,9,10,11,12,15,21,22,24,26,23,25/E:(7,8)(9,10)(11,12)(13,14)(23,24)(25,26)/F:m/E:m/CRV:22.5/rA:47cCCCCCCCCCCCCCCCCCCCCNNOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;;s15;s17;s18;s19;s11s16s20;s12;d22;d15;d22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4.0027,0;-.0015,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;0,-1,0;.866,-1.5,0;4.3301,5.5104,0;-.866,3.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,3.0104,0;.866,-5.5104,0;1.7321,-6.0104,0;5.1962,5.0104,0;0,-6.0104,0;4.3301,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-.433,-1.25,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.7141,4.5774,0;3.2141,5.4434,0;2.8481,4.0774,0;2.3481,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;.616,3.9434,0;
Duplicates	DB08635_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08635_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08635_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08635_t1.sdf