CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08635_t0 (8252)

Formula C₂₀H₂₂N₂O₄

MW 354.4

InChIKey QLLZAVDYYAQESE-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.8709

PSA 90.2

MR 104.26

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.48427

PM7_Total_Energy_ev -4304.07077

PM7_Electronic_Energy_ev -30289.99827

PM7_Dipole_Debye 8.87744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.194

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 401.02

PM7_COSMO_Volue_cubic_ang 434.68

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 8.194

PM7_Energy_Gap_ev 6.909

PM7_Global_Hardness_ev 3.4545

PM7_Global_Softness_ev 0.28947749312490956

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -0.863625

PM7_Electrophilicity_ev 3.251246236792589

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

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)/f/h23H

InChI_3D 1S/C20H23N2O4/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)(H,25,26)/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:16,18,19,17,13,14,1,2,3,4,5,6,7,8,20,9,10,11,12,15,21,22,26,24,23,25/E:(7,8)(9,10)(11,12)(13,14)(25,26)/CRV:22.5/rA:48cCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;;s15;s17;s18;s19;s11s16s20;s12;s22;d15;d22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;/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;4.7631,6.7604,0;

Duplicates DB08635_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08635_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08635_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08635_t0.sdf

Formula	C₂₀H₂₂N₂O₄
MW	354.4
InChIKey	QLLZAVDYYAQESE-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.8709
PSA	90.2
MR	104.26
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.48427
PM7_Total_Energy_ev	-4304.07077
PM7_Electronic_Energy_ev	-30289.99827
PM7_Dipole_Debye	8.87744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.194
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	401.02
PM7_COSMO_Volue_cubic_ang	434.68
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	8.194
PM7_Energy_Gap_ev	6.909
PM7_Global_Hardness_ev	3.4545
PM7_Global_Softness_ev	0.28947749312490956
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-0.863625
PM7_Electrophilicity_ev	3.251246236792589
OPENEYE_Name	5-[~{N}-methyl-4-[(~{E})-2-(4-nitrophenyl)vinyl]anilino]pentanoic acid
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)/f/h23H
InChI_3D	1S/C20H23N2O4/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)(H,25,26)/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:16,18,19,17,13,14,1,2,3,4,5,6,7,8,20,9,10,11,12,15,21,22,26,24,23,25/E:(7,8)(9,10)(11,12)(13,14)(25,26)/CRV:22.5/rA:48cCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;;s15;s17;s18;s19;s11s16s20;s12;s22;d15;d22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;/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;4.7631,6.7604,0;
Duplicates	DB08635_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08635_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08635_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08635_t0.sdf