CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08147_t0 (7712)

Formula C₂₄H₂₁NO₄

MW 387.43

InChIKey RMWVENXKUQXLPW-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

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 3.67

logP 4.1199

PSA 74.68

MR 111.403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.74367

PM7_Total_Energy_ev -4597.39845

PM7_Electronic_Energy_ev -37332.56764

PM7_Dipole_Debye 4.85917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 401.83

PM7_COSMO_Volue_cubic_ang 475.88

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 2.820753059099193

OPENEYE_Name 4-[3-(dibenzylamino)phenyl]-2,4-dioxo-butanoic acid

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

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

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/h1-14H,15-17H2,(H,28,29)/f/h28H

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/h1-14H,15-17H2,(H,28,29)

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:1,2,3,4,5,6,7,9,10,11,12,8,13,14,24,22,23,16,17,15,18,19,20,21,25,26,27,29,28/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)(18,19)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;s15;;s20;s16;s17;s19s20;s18s22s23;d19;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s29;/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;.0133,8.0206,0;.0148,9.0206,0;0,3.0104,0;-.866,4.5104,0;.8786,7.5194,0;0,4.0104,0;2.6107,7.5169,0;-.8534,7.5219,0;.8815,9.5194,0;-.8505,9.5219,0;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;.628,7.0867,0;1.1293,7.952,0;-.8498,10.0219,0;

Duplicates DB08147_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08147_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08147_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08147_t0.sdf

Formula	C₂₄H₂₁NO₄
MW	387.43
InChIKey	RMWVENXKUQXLPW-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
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	3.67
logP	4.1199
PSA	74.68
MR	111.403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.74367
PM7_Total_Energy_ev	-4597.39845
PM7_Electronic_Energy_ev	-37332.56764
PM7_Dipole_Debye	4.85917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	401.83
PM7_COSMO_Volue_cubic_ang	475.88
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	2.820753059099193
OPENEYE_Name	4-[3-(dibenzylamino)phenyl]-2,4-dioxo-butanoic acid
SMILES	c1ccc(cc1)CN(c2cccc(c2)C(=O)CC(=O)C(=O)O)Cc3ccccc3
Canonical_SMILES	OC(=O)C(=O)CC(=O)c1cccc(c1)N(Cc1ccccc1)Cc1ccccc1
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/h1-14H,15-17H2,(H,28,29)/f/h28H
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/h1-14H,15-17H2,(H,28,29)
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:1,2,3,4,5,6,7,9,10,11,12,8,13,14,24,22,23,16,17,15,18,19,20,21,25,26,27,29,28/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)(18,19)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;s15;;s20;s16;s17;s19s20;s18s22s23;d19;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s29;/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;.0133,8.0206,0;.0148,9.0206,0;0,3.0104,0;-.866,4.5104,0;.8786,7.5194,0;0,4.0104,0;2.6107,7.5169,0;-.8534,7.5219,0;.8815,9.5194,0;-.8505,9.5219,0;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;.628,7.0867,0;1.1293,7.952,0;-.8498,10.0219,0;
Duplicates	DB08147_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08147_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08147_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08147_t0.sdf