CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08147_t1 (7713)

Formula C₂₄H₂₀NO₄

MW 386.43

InChIKey MSOKEUPUWUBVMQ-YTMAWKFMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 4.446

PSA 77.84

MR 112.872

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.01075

PM7_Total_Energy_ev -4585.61842

PM7_Electronic_Energy_ev -36553.63298

PM7_Dipole_Debye 30.0361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.945

PM7_LUMO_Energy_ev 1.541

PM7_COSMO_Area_square_ang 401.68

PM7_COSMO_Volue_cubic_ang 469.02

PM7_Electron_Affinity_ev -1.541

PM7_Ionization_Energy_ev 4.945

PM7_Energy_Gap_ev 6.486

PM7_Global_Hardness_ev 3.243

PM7_Global_Softness_ev 0.3083564600678384

PM7_Chemical_Potential_ev -1.702

PM7_Electronigativity_ev 1.702

PM7_Back_Donation_Energy_ev -0.81075

PM7_Electrophilicity_ev 0.44662411347517733

OPENEYE_Name (~{Z})-4-[3-(dibenzylamino)phenyl]-4-hydroxy-2-oxo-but-3-enoate

SMILES c1ccc(cc1)CN(c2cccc(c2)C(=CC(=O)C(=O)[O-])O)Cc3ccccc3

Canonical_SMILES OC(=O)C(=O)/C=C(/c1cccc(c1)N(Cc1ccccc1)Cc1ccccc1)O

InChI 1/C24H21NO4/c26-22(15-23(27)24(28)29)20-12-7-13-21(14-20)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-15,26H,16-17H2,(H,28,29)/p-1/fC24H20NO4/q-1

InChI_3D 1S/C24H21NO4/c26-22(15-23(27)24(28)29)20-12-7-13-21(14-20)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-15,26H,16-17H2,(H,28,29)/b22-15-

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,14,24,22,23,16,17,15,18,19,20,21,25,26,27,28,29/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)(18,19)(28,29)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;s15;;s20;s16;s17;w19s20;s18s22s23;s19;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s26;/rC:;-3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;2.61,4.5156,0;2.6071,5.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;1.7395,4.013,0;.872,5.5155,0;1.7425,6.0181,0;0,2.0104,0;-1.7321,5.0104,0;.866,4.5104,0;1.7439,7.0181,0;2.6121,8.5169,0;3.4789,9.0156,0;0,3.0104,0;-.866,4.5104,0;2.6107,7.5169,0;0,4.0104,0;.8786,7.5194,0;1.7468,9.0181,0;4.3442,8.5144,0;3.4803,10.0156,0;0,-.5,0;-3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;3.0434,4.2662,0;3.0401,5.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;1.7409,3.513,0;.4397,5.7668,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;3.0433,7.2662,0;.8794,8.0194,0;

Duplicates DB08147_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08147_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08147_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08147_t1.sdf

Formula	C₂₄H₂₀NO₄
MW	386.43
InChIKey	MSOKEUPUWUBVMQ-YTMAWKFMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	4.446
PSA	77.84
MR	112.872
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.01075
PM7_Total_Energy_ev	-4585.61842
PM7_Electronic_Energy_ev	-36553.63298
PM7_Dipole_Debye	30.0361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.945
PM7_LUMO_Energy_ev	1.541
PM7_COSMO_Area_square_ang	401.68
PM7_COSMO_Volue_cubic_ang	469.02
PM7_Electron_Affinity_ev	-1.541
PM7_Ionization_Energy_ev	4.945
PM7_Energy_Gap_ev	6.486
PM7_Global_Hardness_ev	3.243
PM7_Global_Softness_ev	0.3083564600678384
PM7_Chemical_Potential_ev	-1.702
PM7_Electronigativity_ev	1.702
PM7_Back_Donation_Energy_ev	-0.81075
PM7_Electrophilicity_ev	0.44662411347517733
OPENEYE_Name	(~{Z})-4-[3-(dibenzylamino)phenyl]-4-hydroxy-2-oxo-but-3-enoate
SMILES	c1ccc(cc1)CN(c2cccc(c2)C(=CC(=O)C(=O)[O-])O)Cc3ccccc3
Canonical_SMILES	OC(=O)C(=O)/C=C(/c1cccc(c1)N(Cc1ccccc1)Cc1ccccc1)O
InChI	1/C24H21NO4/c26-22(15-23(27)24(28)29)20-12-7-13-21(14-20)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-15,26H,16-17H2,(H,28,29)/p-1/fC24H20NO4/q-1
InChI_3D	1S/C24H21NO4/c26-22(15-23(27)24(28)29)20-12-7-13-21(14-20)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-15,26H,16-17H2,(H,28,29)/b22-15-
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,14,24,22,23,16,17,15,18,19,20,21,25,26,27,28,29/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)(18,19)(28,29)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOOOO-HHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;s15;;s20;s16;s17;w19s20;s18s22s23;s19;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s26;/rC:;-3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;2.61,4.5156,0;2.6071,5.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;1.7395,4.013,0;.872,5.5155,0;1.7425,6.0181,0;0,2.0104,0;-1.7321,5.0104,0;.866,4.5104,0;1.7439,7.0181,0;2.6121,8.5169,0;3.4789,9.0156,0;0,3.0104,0;-.866,4.5104,0;2.6107,7.5169,0;0,4.0104,0;.8786,7.5194,0;1.7468,9.0181,0;4.3442,8.5144,0;3.4803,10.0156,0;0,-.5,0;-3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;3.0434,4.2662,0;3.0401,5.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;1.7409,3.513,0;.4397,5.7668,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;3.0433,7.2662,0;.8794,8.0194,0;
Duplicates	DB08147_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08147_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08147_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08147_t1.sdf