CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08063_t0 (7598)

Formula C₂₄H₂₀N₂O₃

MW 384.43

InChIKey HLZMYWLMBBLASX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.0983

PSA 58.64

MR 115.857

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.41837

PM7_Total_Energy_ev -4474.3717

PM7_Electronic_Energy_ev -37252.53464

PM7_Dipole_Debye 2.85938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev -1.325

PM7_COSMO_Area_square_ang 390.65

PM7_COSMO_Volue_cubic_ang 458.47

PM7_Electron_Affinity_ev 1.325

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 7.058

PM7_Global_Hardness_ev 3.529

PM7_Global_Softness_ev 0.2833663927458204

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -0.88225

PM7_Electrophilicity_ev 3.3382425616321902

OPENEYE_Name 1-benzyl-3-(4-methoxyanilino)-4-phenyl-pyrrole-2,5-dione

SMILES c1ccc(cc1)C2=C(C(=O)N(C2=O)Cc3ccccc3)Nc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)NC1=C(c2ccccc2)C(=O)N(C1=O)Cc1ccccc1

InChI 1/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3

InChI_3D 1S/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3

AuxInfo 1/0/N:23,2,1,5,6,3,4,9,10,7,8,11,12,13,14,24,16,15,17,18,19,20,21,22,26,25,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;d19;s19;s20;;s16;s21s22s24;s17s20;d21;d22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s26;/rC:-1.7727,-2.4331,0;.4947,5.553,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;1.3629,5.0568,0;-.3721,5.0542,0;-1.589,-.7078,0;-.1867,-1.7294,0;1.3645,4.0516,0;-.3705,4.049,0;3.9134,-1.4404,0;3.7341,.2854,0;4.9132,-1.3365,0;4.734,.3892,0;-.5888,-.8082,0;.4977,3.5426,0;3.3289,-.6289,0;5.3286,-.4212,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.91,-1.1276,0;.4993,2.5426,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;6.3232,-.3178,0;-2.0671,-2.8373,0;.4939,6.053,0;-2.6781,-1.468,0;-.5765,-2.9992,0;1.7952,5.3081,0;-.8051,5.3041,0;-1.7931,-.2513,0;.3104,-1.7838,0;1.7986,3.8036,0;-.8039,3.7996,0;3.7088,-1.8966,0;3.4401,.6898,0;5.2054,-1.7422,0;4.9365,.8464,0;7.3149,-.8342,0;6.5052,-1.421,0;7.2034,-1.5324,0;.9993,2.5434,0;-.0007,2.5418,0;1.3844,-1.2663,0;

Duplicates DB08063_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08063_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08063_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08063_t0.sdf

Formula	C₂₄H₂₀N₂O₃
MW	384.43
InChIKey	HLZMYWLMBBLASX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.0983
PSA	58.64
MR	115.857
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.41837
PM7_Total_Energy_ev	-4474.3717
PM7_Electronic_Energy_ev	-37252.53464
PM7_Dipole_Debye	2.85938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	-1.325
PM7_COSMO_Area_square_ang	390.65
PM7_COSMO_Volue_cubic_ang	458.47
PM7_Electron_Affinity_ev	1.325
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	7.058
PM7_Global_Hardness_ev	3.529
PM7_Global_Softness_ev	0.2833663927458204
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-0.88225
PM7_Electrophilicity_ev	3.3382425616321902
OPENEYE_Name	1-benzyl-3-(4-methoxyanilino)-4-phenyl-pyrrole-2,5-dione
SMILES	c1ccc(cc1)C2=C(C(=O)N(C2=O)Cc3ccccc3)Nc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)NC1=C(c2ccccc2)C(=O)N(C1=O)Cc1ccccc1
InChI	1/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3
InChI_3D	1S/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3
AuxInfo	1/0/N:23,2,1,5,6,3,4,9,10,7,8,11,12,13,14,24,16,15,17,18,19,20,21,22,26,25,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;d19;s19;s20;;s16;s21s22s24;s17s20;d21;d22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s26;/rC:-1.7727,-2.4331,0;.4947,5.553,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;1.3629,5.0568,0;-.3721,5.0542,0;-1.589,-.7078,0;-.1867,-1.7294,0;1.3645,4.0516,0;-.3705,4.049,0;3.9134,-1.4404,0;3.7341,.2854,0;4.9132,-1.3365,0;4.734,.3892,0;-.5888,-.8082,0;.4977,3.5426,0;3.3289,-.6289,0;5.3286,-.4212,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.91,-1.1276,0;.4993,2.5426,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;6.3232,-.3178,0;-2.0671,-2.8373,0;.4939,6.053,0;-2.6781,-1.468,0;-.5765,-2.9992,0;1.7952,5.3081,0;-.8051,5.3041,0;-1.7931,-.2513,0;.3104,-1.7838,0;1.7986,3.8036,0;-.8039,3.7996,0;3.7088,-1.8966,0;3.4401,.6898,0;5.2054,-1.7422,0;4.9365,.8464,0;7.3149,-.8342,0;6.5052,-1.421,0;7.2034,-1.5324,0;.9993,2.5434,0;-.0007,2.5418,0;1.3844,-1.2663,0;
Duplicates	DB08063_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08063_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08063_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08063_t0.sdf