CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6506_p0 (2861)

Formula C₁₇H₂₃NO₃

MW 289.37

InChIKey FNRXUEYLFZLOEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

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 2.4

logP 1.6963

PSA 49.77

MR 84.5078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.34356

PM7_Total_Energy_ev -3470.73278

PM7_Electronic_Energy_ev -25835.85557

PM7_Dipole_Debye 2.94613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 321.91

PM7_COSMO_Volue_cubic_ang 366.89

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 9.012

PM7_Global_Hardness_ev 4.506

PM7_Global_Softness_ev 0.22192632046160674

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -1.1265

PM7_Electrophilicity_ev 2.276058699511762

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

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

Canonical_SMILES O[C@@H](C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C)Cc1ccccc1

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

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

AuxInfo 1/0/N:15,1,2,3,4,5,8,9,16,10,11,6,12,13,14,17,7,18,20,19,21/E:(3,4)(5,6)(7,8)(10,11)(13,14)/rA:44cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;s6;s7s16;s12s13s15;d7;s17;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:6.5656,-.168,0;5.9379,-.9465,0;6.2106,.7669,0;4.9452,-.7885,0;5.2179,.9249,0;4.5802,.148,0;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;3.5926,.3051,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.7622,1.4499,0;.9876,-.1572,0;7.0594,-.2466,0;6.1174,-1.4132,0;6.5261,1.1548,0;4.6314,-1.1778,0;5.0405,1.3923,0;-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;3.514,-.1886,0;3.6712,.7989,0;2.5265,-.0315,0;2.3739,1.7648,0;

Duplicates ChEBI6506_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6506_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6506_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6506_p0.sdf

Formula	C₁₇H₂₃NO₃
MW	289.37
InChIKey	FNRXUEYLFZLOEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
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	2.4
logP	1.6963
PSA	49.77
MR	84.5078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.34356
PM7_Total_Energy_ev	-3470.73278
PM7_Electronic_Energy_ev	-25835.85557
PM7_Dipole_Debye	2.94613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	321.91
PM7_COSMO_Volue_cubic_ang	366.89
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	9.012
PM7_Global_Hardness_ev	4.506
PM7_Global_Softness_ev	0.22192632046160674
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-1.1265
PM7_Electrophilicity_ev	2.276058699511762
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2~{R})-2-hydroxy-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)OC2CC3CCC(C2)N3C)O
Canonical_SMILES	O[C@@H](C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C)Cc1ccccc1
InChI	1/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
InChI_3D	1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1
AuxInfo	1/0/N:15,1,2,3,4,5,8,9,16,10,11,6,12,13,14,17,7,18,20,19,21/E:(3,4)(5,6)(7,8)(10,11)(13,14)/rA:44cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;s6;s7s16;s12s13s15;d7;s17;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:6.5656,-.168,0;5.9379,-.9465,0;6.2106,.7669,0;4.9452,-.7885,0;5.2179,.9249,0;4.5802,.148,0;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;3.5926,.3051,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.7622,1.4499,0;.9876,-.1572,0;7.0594,-.2466,0;6.1174,-1.4132,0;6.5261,1.1548,0;4.6314,-1.1778,0;5.0405,1.3923,0;-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;3.514,-.1886,0;3.6712,.7989,0;2.5265,-.0315,0;2.3739,1.7648,0;
Duplicates	ChEBI6506_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6506_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6506_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6506_p0.sdf