CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08727 (8350)

Formula C₂₁H₂₈N₂O₃

MW 356.46

InChIKey NEAZMARKCJKUMF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.1559

PSA 56.85

MR 106.659

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.23899

PM7_Total_Energy_ev -4213.9079

PM7_Electronic_Energy_ev -31094.63406

PM7_Dipole_Debye 3.30752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 425.51

PM7_COSMO_Volue_cubic_ang 454.51

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.795

PM7_Global_Hardness_ev 4.3975

PM7_Global_Softness_ev 0.2274019329164298

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -1.099375

PM7_Electrophilicity_ev 2.406435503126777

OPENEYE_Name 3-methyl-5-[7-[4-[(4~{R})-4-methyl-4,5-dihydrooxazol-2-yl]phenoxy]heptyl]isoxazole

SMILES c1cc(ccc1C2=NC(CO2)C)OCCCCCCCc3cc(no3)C

Canonical_SMILES C[C@@H]1COC(=N1)c1ccc(cc1)OCCCCCCCc1onc(c1)C

InChI 1/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3

InChI_3D 1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m1/s1

AuxInfo 1/0/N:13,14,18,17,19,16,20,15,1,2,3,4,21,5,11,8,12,6,7,9,10,23,22,26,25,24/E:(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s6;;s11;s8;s12;s9;s15;s16;s17;s18;s19;s20;d8;d10s12;s9s22;s10s11;s7s21;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-7.591,6.0593,0;-9.2879,5.6979,0;-7.3816,5.0761,0;-9.0785,4.7147,0;;-8.5431,6.3652,0;-8.1243,4.3989,0;1.0015,0,0;-.3065,.9518,0;-8.7514,7.3432,0;-8.5849,8.9542,0;-9.5633,8.7472,0;1.5883,-.8097,0;-11.3133,8.7457,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.0624,2.4949,0;-6.0136,2.8036,0;-6.9648,3.1122,0;1.3133,.9518,0;-9.6662,7.7511,0;.5008,1.5426,0;-8.0803,8.0906,0;-7.916,3.4208,0;-7.22,6.3945,0;-9.7633,5.8529,0;-6.9055,4.9232,0;-9.4509,4.3811,0;-.2944,-.4041,0;-8.7399,9.4296,0;-8.1288,9.159,0;-9.6155,9.2445,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-11.3128,8.2457,0;-11.3137,9.2457,0;-11.8133,8.7453,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.2167,2.0193,0;-4.9081,2.9705,0;-6.1679,2.328,0;-5.8593,3.2791,0;-7.1191,2.6366,0;-6.8105,3.5878,0;

Duplicates DB08727

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08727.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08727.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08727.sdf

Formula	C₂₁H₂₈N₂O₃
MW	356.46
InChIKey	NEAZMARKCJKUMF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.1559
PSA	56.85
MR	106.659
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.23899
PM7_Total_Energy_ev	-4213.9079
PM7_Electronic_Energy_ev	-31094.63406
PM7_Dipole_Debye	3.30752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	425.51
PM7_COSMO_Volue_cubic_ang	454.51
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.795
PM7_Global_Hardness_ev	4.3975
PM7_Global_Softness_ev	0.2274019329164298
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-1.099375
PM7_Electrophilicity_ev	2.406435503126777
OPENEYE_Name	3-methyl-5-[7-[4-[(4~{R})-4-methyl-4,5-dihydrooxazol-2-yl]phenoxy]heptyl]isoxazole
SMILES	c1cc(ccc1C2=NC(CO2)C)OCCCCCCCc3cc(no3)C
Canonical_SMILES	C[C@@H]1COC(=N1)c1ccc(cc1)OCCCCCCCc1onc(c1)C
InChI	1/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3
InChI_3D	1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m1/s1
AuxInfo	1/0/N:13,14,18,17,19,16,20,15,1,2,3,4,21,5,11,8,12,6,7,9,10,23,22,26,25,24/E:(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s6;;s11;s8;s12;s9;s15;s16;s17;s18;s19;s20;d8;d10s12;s9s22;s10s11;s7s21;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-7.591,6.0593,0;-9.2879,5.6979,0;-7.3816,5.0761,0;-9.0785,4.7147,0;;-8.5431,6.3652,0;-8.1243,4.3989,0;1.0015,0,0;-.3065,.9518,0;-8.7514,7.3432,0;-8.5849,8.9542,0;-9.5633,8.7472,0;1.5883,-.8097,0;-11.3133,8.7457,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.0624,2.4949,0;-6.0136,2.8036,0;-6.9648,3.1122,0;1.3133,.9518,0;-9.6662,7.7511,0;.5008,1.5426,0;-8.0803,8.0906,0;-7.916,3.4208,0;-7.22,6.3945,0;-9.7633,5.8529,0;-6.9055,4.9232,0;-9.4509,4.3811,0;-.2944,-.4041,0;-8.7399,9.4296,0;-8.1288,9.159,0;-9.6155,9.2445,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-11.3128,8.2457,0;-11.3137,9.2457,0;-11.8133,8.7453,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.2167,2.0193,0;-4.9081,2.9705,0;-6.1679,2.328,0;-5.8593,3.2791,0;-7.1191,2.6366,0;-6.8105,3.5878,0;
Duplicates	DB08727
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08727.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08727.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08727.sdf