CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12321 (10076)

Formula C₂₅H₃₂N₂O₅

MW 440.54

InChIKey BBPRUNPUJIUXSE-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.5064

PSA 101.66

MR 120.231

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.29144

PM7_Total_Energy_ev -5351.73534

PM7_Electronic_Energy_ev -49953.52088

PM7_Dipole_Debye 4.65238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 439.33

PM7_COSMO_Volue_cubic_ang 556.05

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 9.051

PM7_Global_Hardness_ev 4.5255

PM7_Global_Softness_ev 0.22097005855706553

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.131375

PM7_Electrophilicity_ev 2.65870403822782

OPENEYE_Name 3-[2-[[(1~{S},2~{R},3~{S},4~{R})-3-[4-(pentylcarbamoyl)oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid

SMILES c1ccc(c(c1)CC2C(C3CCC2O3)c4nc(co4)C(=O)NCCCCC)CCC(=O)O

Canonical_SMILES CCCCCNC(=O)c1coc(n1)[C@@H]1[C@H]2CC[C@@H]([C@@H]1Cc1ccccc1CCC(=O)O)O2

InChI 1/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/f/h26,28H

InChI_3D 1S/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/t18-,20-,21+,23-/m0/s1

AuxInfo 1/1/N:18,22,23,2,1,24,4,3,20,13,12,21,25,19,5,7,6,15,8,17,16,11,14,10,9,27,26,29,32,28,30,31/E:(28,29)/F:18,22,23,2,1,24,4,3,20,13,12,21,25,19,5,7,6,15,8,17,16,11,14,10,9,27,26,32,29,28,30,31/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s8;;;s12;s9;s14;s12s14;s13s15;;s6s15;s7;s11s20;s18;s22;s23;s24;s8d9;s10s25;d10;d11;s5s9;s16s17;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s32;/rC:6.0765,5.0096,0;5.6159,5.8972,0;5.5431,4.1637,0;4.6116,5.9394,0;-.3065,.9519,0;4.5387,4.206,0;4.0679,5.094,0;;1.3131,.9519,0;-.5889,-.8082,0;1.0706,5.22,0;3.3352,-.1337,0;4.1424,.4865,0;2.2646,1.2597,0;3.0718,1.8799,0;2.4094,.2443,0;4.0148,1.4965,0;-3.1276,-5.7635,0;4.0053,3.3601,0;3.0688,5.136,0;2.0697,5.178,0;-2.5388,-4.9553,0;-1.9499,-4.147,0;-1.3611,-3.3388,0;-.7722,-2.5306,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5346,4.3757,0;.5007,1.5426,0;3.4582,.5249,0;.6074,6.1063,0;6.5761,4.9886,0;5.8845,6.319,0;5.7753,3.721,0;4.3813,6.3832,0;-.7821,1.1062,0;3.7045,-.4708,0;3.068,-.5564,0;4.6198,.6353,0;4.3727,.0427,0;2.0319,1.7022,0;2.7023,2.2167,0;2.0151,-.0632,0;4.4113,1.8011,0;-2.7235,-6.0579,0;-3.5317,-5.4691,0;-3.4221,-6.1676,0;4.4282,3.0934,0;3.5824,3.6268,0;3.0898,5.6356,0;3.0478,4.6364,0;2.0487,4.6784,0;2.0907,5.6776,0;-2.9429,-4.6608,0;-2.1347,-5.2497,0;-2.354,-3.8526,0;-1.5458,-4.4415,0;-1.7652,-3.0444,0;-.9569,-3.6332,0;-1.1763,-2.2361,0;-.3681,-2.825,0;.3139,-1.7752,0;.1078,6.1273,0;

Duplicates DB12321

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12321.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12321.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12321.sdf

Formula	C₂₅H₃₂N₂O₅
MW	440.54
InChIKey	BBPRUNPUJIUXSE-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.5064
PSA	101.66
MR	120.231
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.29144
PM7_Total_Energy_ev	-5351.73534
PM7_Electronic_Energy_ev	-49953.52088
PM7_Dipole_Debye	4.65238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	439.33
PM7_COSMO_Volue_cubic_ang	556.05
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	9.051
PM7_Global_Hardness_ev	4.5255
PM7_Global_Softness_ev	0.22097005855706553
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.131375
PM7_Electrophilicity_ev	2.65870403822782
OPENEYE_Name	3-[2-[[(1~{S},2~{R},3~{S},4~{R})-3-[4-(pentylcarbamoyl)oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
SMILES	c1ccc(c(c1)CC2C(C3CCC2O3)c4nc(co4)C(=O)NCCCCC)CCC(=O)O
Canonical_SMILES	CCCCCNC(=O)c1coc(n1)[C@@H]1[C@H]2CC[C@@H]([C@@H]1Cc1ccccc1CCC(=O)O)O2
InChI	1/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/f/h26,28H
InChI_3D	1S/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/t18-,20-,21+,23-/m0/s1
AuxInfo	1/1/N:18,22,23,2,1,24,4,3,20,13,12,21,25,19,5,7,6,15,8,17,16,11,14,10,9,27,26,29,32,28,30,31/E:(28,29)/F:18,22,23,2,1,24,4,3,20,13,12,21,25,19,5,7,6,15,8,17,16,11,14,10,9,27,26,32,29,28,30,31/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s8;;;s12;s9;s14;s12s14;s13s15;;s6s15;s7;s11s20;s18;s22;s23;s24;s8d9;s10s25;d10;d11;s5s9;s16s17;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s32;/rC:6.0765,5.0096,0;5.6159,5.8972,0;5.5431,4.1637,0;4.6116,5.9394,0;-.3065,.9519,0;4.5387,4.206,0;4.0679,5.094,0;;1.3131,.9519,0;-.5889,-.8082,0;1.0706,5.22,0;3.3352,-.1337,0;4.1424,.4865,0;2.2646,1.2597,0;3.0718,1.8799,0;2.4094,.2443,0;4.0148,1.4965,0;-3.1276,-5.7635,0;4.0053,3.3601,0;3.0688,5.136,0;2.0697,5.178,0;-2.5388,-4.9553,0;-1.9499,-4.147,0;-1.3611,-3.3388,0;-.7722,-2.5306,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5346,4.3757,0;.5007,1.5426,0;3.4582,.5249,0;.6074,6.1063,0;6.5761,4.9886,0;5.8845,6.319,0;5.7753,3.721,0;4.3813,6.3832,0;-.7821,1.1062,0;3.7045,-.4708,0;3.068,-.5564,0;4.6198,.6353,0;4.3727,.0427,0;2.0319,1.7022,0;2.7023,2.2167,0;2.0151,-.0632,0;4.4113,1.8011,0;-2.7235,-6.0579,0;-3.5317,-5.4691,0;-3.4221,-6.1676,0;4.4282,3.0934,0;3.5824,3.6268,0;3.0898,5.6356,0;3.0478,4.6364,0;2.0487,4.6784,0;2.0907,5.6776,0;-2.9429,-4.6608,0;-2.1347,-5.2497,0;-2.354,-3.8526,0;-1.5458,-4.4415,0;-1.7652,-3.0444,0;-.9569,-3.6332,0;-1.1763,-2.2361,0;-.3681,-2.825,0;.3139,-1.7752,0;.1078,6.1273,0;
Duplicates	DB12321
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12321.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12321.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12321.sdf