CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00424_p0 (424)

Formula C₁₇H₂₃NO₃

MW 289.37

InChIKey RKUNBYITZUJHSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 1.8688

PSA 49.77

MR 84.5078

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.0791

PM7_Total_Energy_ev -3470.75095

PM7_Electronic_Energy_ev -27203.9274

PM7_Dipole_Debye 3.32392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.077

PM7_COSMO_Area_square_ang 302.39

PM7_COSMO_Volue_cubic_ang 367.82

PM7_Electron_Affinity_ev 0.077

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 2.2674269037561365

OPENEYE_Name [(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate

SMILES c1ccc(cc1)C(C(=O)OC2CC3CCC(C2)N3C)CO

Canonical_SMILES OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C

InChI 1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3

InChI_3D 1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1

AuxInfo 1/0/N:15,1,2,3,4,5,8,9,10,11,16,6,12,13,14,17,7,18,20,19,21/E:(3,4)(5,6)(7,8)(9,10)(13,14)/rA:44cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;;s6s7s16;s12s13s15;d7;s16;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s20;/rC:6.3187,-.1287,0;5.691,-.9072,0;5.9637,.8062,0;4.6983,-.7493,0;4.971,.9642,0;4.3333,.1873,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;2.7622,1.4499,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.9194,2.4375,0;.9876,-.1572,0;6.8125,-.2073,0;5.8705,-1.3739,0;6.2793,1.1941,0;4.3845,-1.1385,0;4.7936,1.4316,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;2.5311,2.7524,0;

Duplicates DB00424_p0;DB00572_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00424_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00424_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00424_p0.sdf

Formula	C₁₇H₂₃NO₃
MW	289.37
InChIKey	RKUNBYITZUJHSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	1.8688
PSA	49.77
MR	84.5078
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.0791
PM7_Total_Energy_ev	-3470.75095
PM7_Electronic_Energy_ev	-27203.9274
PM7_Dipole_Debye	3.32392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.077
PM7_COSMO_Area_square_ang	302.39
PM7_COSMO_Volue_cubic_ang	367.82
PM7_Electron_Affinity_ev	0.077
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	2.2674269037561365
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CC3CCC(C2)N3C)CO
Canonical_SMILES	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C
InChI	1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
InChI_3D	1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1
AuxInfo	1/0/N:15,1,2,3,4,5,8,9,10,11,16,6,12,13,14,17,7,18,20,19,21/E:(3,4)(5,6)(7,8)(9,10)(13,14)/rA:44cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;;s6s7s16;s12s13s15;d7;s16;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s20;/rC:6.3187,-.1287,0;5.691,-.9072,0;5.9637,.8062,0;4.6983,-.7493,0;4.971,.9642,0;4.3333,.1873,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;2.7622,1.4499,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.9194,2.4375,0;.9876,-.1572,0;6.8125,-.2073,0;5.8705,-1.3739,0;6.2793,1.1941,0;4.3845,-1.1385,0;4.7936,1.4316,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;2.5311,2.7524,0;
Duplicates	DB00424_p0;DB00572_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00424_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00424_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00424_p0.sdf