CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08063_t1 (7599)

Formula C₂₄H₂₀N₂O₃

MW 384.43

InChIKey FFNKKJUTNQJCRT-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 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.0584

PSA 58.97

MR 115.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.44927

PM7_Total_Energy_ev -4474.56586

PM7_Electronic_Energy_ev -38009.79632

PM7_Dipole_Debye 3.97792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 375.83

PM7_COSMO_Volue_cubic_ang 469.48

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.8806689621249384

OPENEYE_Name (3~{E},4~{R})-1-benzyl-3-(4-methoxyphenyl)imino-4-phenyl-pyrrolidine-2,5-dione

SMILES c1ccc(cc1)C2C(=Nc3ccc(cc3)OC)C(=O)N(C2=O)Cc4ccccc4

Canonical_SMILES COc1ccc(cc1)/N=C1/C(=O)N(C(=O)[C@@H]1c1ccccc1)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/h2-15,21H,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/h2-15,21H,16H2,1H3/b25-22+/t21-/m1/s1

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:49cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s19;s19;s20;;s16;s21s22s24;s17w20;d21;d22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s23;s23;s23;s24;s24;/rC:3.677,-.7877,0;-.5068,5.553,0;3.0088,-1.5318,0;3.3722,.1647,0;.3614,5.0568,0;-1.3736,5.0542,0;2.0259,-1.3212,0;2.3893,.3753,0;.363,4.0516,0;-1.372,4.049,0;-3.1712,-1.5124,0;-2.9876,.2129,0;-4.1708,-1.406,0;-3.9872,.3193,0;1.7112,-.3666,0;-.5038,3.5426,0;-2.5847,-.7024,0;-4.5838,-.4896,0;;-1.0015,0,0;.3118,.9518,0;-1.308,.9518,0;-6.1671,-1.1921,0;-.5022,2.5426,0;-.5007,1.5426,0;-1.5903,-.8082,0;1.2633,1.2595,0;-2.2592,1.2604,0;-5.5782,-.3838,0;4.1659,-.8925,0;-.5076,6.053,0;3.1632,-2.0073,0;3.7079,.5353,0;.7937,5.3081,0;-1.8066,5.3041,0;1.6918,-1.6932,0;2.237,.8515,0;.7971,3.8036,0;-1.8054,3.7996,0;-2.9678,-1.9691,0;-2.6926,.6166,0;-4.464,-1.811,0;-4.1886,.7769,0;-.0527,-.4972,0;-5.7629,-1.4865,0;-6.5712,-.8976,0;-6.4615,-1.5962,0;-.0022,2.5434,0;-1.0022,2.5418,0;

Duplicates DB08063_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08063_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08063_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08063_t1.sdf

Formula	C₂₄H₂₀N₂O₃
MW	384.43
InChIKey	FFNKKJUTNQJCRT-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	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.0584
PSA	58.97
MR	115.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.44927
PM7_Total_Energy_ev	-4474.56586
PM7_Electronic_Energy_ev	-38009.79632
PM7_Dipole_Debye	3.97792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	375.83
PM7_COSMO_Volue_cubic_ang	469.48
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.8806689621249384
OPENEYE_Name	(3~{E},4~{R})-1-benzyl-3-(4-methoxyphenyl)imino-4-phenyl-pyrrolidine-2,5-dione
SMILES	c1ccc(cc1)C2C(=Nc3ccc(cc3)OC)C(=O)N(C2=O)Cc4ccccc4
Canonical_SMILES	COc1ccc(cc1)/N=C1/C(=O)N(C(=O)[C@@H]1c1ccccc1)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/h2-15,21H,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/h2-15,21H,16H2,1H3/b25-22+/t21-/m1/s1
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:49cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s19;s19;s20;;s16;s21s22s24;s17w20;d21;d22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s23;s23;s23;s24;s24;/rC:3.677,-.7877,0;-.5068,5.553,0;3.0088,-1.5318,0;3.3722,.1647,0;.3614,5.0568,0;-1.3736,5.0542,0;2.0259,-1.3212,0;2.3893,.3753,0;.363,4.0516,0;-1.372,4.049,0;-3.1712,-1.5124,0;-2.9876,.2129,0;-4.1708,-1.406,0;-3.9872,.3193,0;1.7112,-.3666,0;-.5038,3.5426,0;-2.5847,-.7024,0;-4.5838,-.4896,0;;-1.0015,0,0;.3118,.9518,0;-1.308,.9518,0;-6.1671,-1.1921,0;-.5022,2.5426,0;-.5007,1.5426,0;-1.5903,-.8082,0;1.2633,1.2595,0;-2.2592,1.2604,0;-5.5782,-.3838,0;4.1659,-.8925,0;-.5076,6.053,0;3.1632,-2.0073,0;3.7079,.5353,0;.7937,5.3081,0;-1.8066,5.3041,0;1.6918,-1.6932,0;2.237,.8515,0;.7971,3.8036,0;-1.8054,3.7996,0;-2.9678,-1.9691,0;-2.6926,.6166,0;-4.464,-1.811,0;-4.1886,.7769,0;-.0527,-.4972,0;-5.7629,-1.4865,0;-6.5712,-.8976,0;-6.4615,-1.5962,0;-.0022,2.5434,0;-1.0022,2.5418,0;
Duplicates	DB08063_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08063_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08063_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08063_t1.sdf