CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13232 (10961)

Formula C₂₄H₂₆N₂O₆

MW 438.48

InChIKey ONWXNHPOAGOMTG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.696

PSA 104.22

MR 124.593

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.42178

PM7_Total_Energy_ev -5442.50824

PM7_Electronic_Energy_ev -50277.64473

PM7_Dipole_Debye 2.91556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 416.93

PM7_COSMO_Volue_cubic_ang 531.46

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 2.660493326362406

OPENEYE_Name 4-[(4-butyl-3,5-dioxo-1,2-diphenyl-pyrazolidin-4-yl)methoxy]-4-oxo-butanoic acid

SMILES c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)(CCCC)COC(=O)CCC(=O)O

Canonical_SMILES CCCCC1(COC(=O)CCC(=O)O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1

InChI 1/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)

AuxInfo 1/1/N:18,23,24,1,2,3,4,5,6,7,8,9,10,19,20,21,22,11,12,15,16,13,14,17,25,26,29,31,30,27,28,32/E:(4,5)(6,7,8,9)(10,11,12,13)(18,19)(22,23)(25,26)(27,28)(30,31)/F:18,23,24,1,2,3,4,5,6,7,8,9,10,19,20,21,22,11,12,15,16,13,14,17,25,26,31,29,30,27,28,32/E:(4,5)(6,7,8,9)(10,11,12,13)(18,19)(22,23)(25,26)(30,31)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13s14;;s15;s16s19;s17;s17;s18;s21s23;s11s13;s12s14s25;d13;d14;d15;d16;s15;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s31;/rC:4.8913,2.1088,0;.4962,4.553,0;4.6848,1.1303,0;4.151,2.7812,0;1.3645,4.0568,0;-.3705,4.0542,0;3.7284,.821,0;3.1946,2.4719,0;1.366,3.0516,0;-.369,3.049,0;2.9784,1.4902,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;-5.9371,-2.1362,0;-3.0016,-1.5176,0;;1.3056,-2.8802,0;-4.9586,-1.93,0;-3.9801,-1.7238,0;.1037,-.9946,0;-1.7124,-.3609,0;.311,-2.9838,0;.2073,-1.9892,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-6.6049,-1.3919,0;-2.3338,-2.2619,0;-6.2478,-3.0867,0;-2.6909,-.5671,0;5.367,2.2627,0;.4954,5.053,0;5.0564,.7958,0;4.2563,3.2699,0;1.7967,4.3081,0;-.8036,4.3041,0;3.6252,.3318,0;2.8244,2.8081,0;1.8001,2.8036,0;-.8024,2.7996,0;1.2538,-2.3829,0;1.3574,-3.3775,0;1.8029,-2.8284,0;-5.0617,-1.4407,0;-4.8555,-2.4192,0;-3.877,-2.213,0;-4.0832,-1.2345,0;.601,-.9428,0;-.3936,-1.0464,0;-1.6093,-.8501,0;-1.8155,.1284,0;-.1863,-3.0357,0;.3628,-3.4811,0;.7046,-1.9374,0;-.29,-2.0411,0;-6.737,-3.1898,0;

Duplicates DB13232

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13232.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13232.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13232.sdf

Formula	C₂₄H₂₆N₂O₆
MW	438.48
InChIKey	ONWXNHPOAGOMTG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.696
PSA	104.22
MR	124.593
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.42178
PM7_Total_Energy_ev	-5442.50824
PM7_Electronic_Energy_ev	-50277.64473
PM7_Dipole_Debye	2.91556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	416.93
PM7_COSMO_Volue_cubic_ang	531.46
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	2.660493326362406
OPENEYE_Name	4-[(4-butyl-3,5-dioxo-1,2-diphenyl-pyrazolidin-4-yl)methoxy]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)(CCCC)COC(=O)CCC(=O)O
Canonical_SMILES	CCCCC1(COC(=O)CCC(=O)O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
InChI	1/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)
AuxInfo	1/1/N:18,23,24,1,2,3,4,5,6,7,8,9,10,19,20,21,22,11,12,15,16,13,14,17,25,26,29,31,30,27,28,32/E:(4,5)(6,7,8,9)(10,11,12,13)(18,19)(22,23)(25,26)(27,28)(30,31)/F:18,23,24,1,2,3,4,5,6,7,8,9,10,19,20,21,22,11,12,15,16,13,14,17,25,26,31,29,30,27,28,32/E:(4,5)(6,7,8,9)(10,11,12,13)(18,19)(22,23)(25,26)(30,31)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13s14;;s15;s16s19;s17;s17;s18;s21s23;s11s13;s12s14s25;d13;d14;d15;d16;s15;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s31;/rC:4.8913,2.1088,0;.4962,4.553,0;4.6848,1.1303,0;4.151,2.7812,0;1.3645,4.0568,0;-.3705,4.0542,0;3.7284,.821,0;3.1946,2.4719,0;1.366,3.0516,0;-.369,3.049,0;2.9784,1.4902,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;-5.9371,-2.1362,0;-3.0016,-1.5176,0;;1.3056,-2.8802,0;-4.9586,-1.93,0;-3.9801,-1.7238,0;.1037,-.9946,0;-1.7124,-.3609,0;.311,-2.9838,0;.2073,-1.9892,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-6.6049,-1.3919,0;-2.3338,-2.2619,0;-6.2478,-3.0867,0;-2.6909,-.5671,0;5.367,2.2627,0;.4954,5.053,0;5.0564,.7958,0;4.2563,3.2699,0;1.7967,4.3081,0;-.8036,4.3041,0;3.6252,.3318,0;2.8244,2.8081,0;1.8001,2.8036,0;-.8024,2.7996,0;1.2538,-2.3829,0;1.3574,-3.3775,0;1.8029,-2.8284,0;-5.0617,-1.4407,0;-4.8555,-2.4192,0;-3.877,-2.213,0;-4.0832,-1.2345,0;.601,-.9428,0;-.3936,-1.0464,0;-1.6093,-.8501,0;-1.8155,.1284,0;-.1863,-3.0357,0;.3628,-3.4811,0;.7046,-1.9374,0;-.29,-2.0411,0;-6.737,-3.1898,0;
Duplicates	DB13232
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13232.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13232.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13232.sdf