CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6506_p7 (2862)

Formula C₁₇H₂₄NO₃

MW 290.38

InChIKey FNRXUEYLFZLOEZ-ADJOFYGKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 1.9105

PSA 50.97

MR 85.4705

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.22781

PM7_Total_Energy_ev -3477.95683

PM7_Electronic_Energy_ev -26201.19529

PM7_Dipole_Debye 18.51377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.616

PM7_LUMO_Energy_ev -3.748

PM7_COSMO_Area_square_ang 324

PM7_COSMO_Volue_cubic_ang 369.88

PM7_Electron_Affinity_ev 3.748

PM7_Ionization_Energy_ev 11.616

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -7.682

PM7_Electronigativity_ev 7.682

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 7.500397051347229

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

SMILES c1ccc(cc1)CC(C(=O)OC2CC3CCC(C2)[NH+]3C)O

Canonical_SMILES O[C@@H](C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)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/p+1/fC17H24NO3/h18H/q+1

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/p+1/t13-,14+,15-,16-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;;-1.1924,4.4541,0;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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;3.514,-.1886,0;3.6712,.7989,0;2.5265,-.0315,0;2.3739,1.7648,0;-2.4162,4.06,0;

Duplicates ChEBI6506_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6506_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6506_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6506_p7.sdf

Formula	C₁₇H₂₄NO₃
MW	290.38
InChIKey	FNRXUEYLFZLOEZ-ADJOFYGKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	1.9105
PSA	50.97
MR	85.4705
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.22781
PM7_Total_Energy_ev	-3477.95683
PM7_Electronic_Energy_ev	-26201.19529
PM7_Dipole_Debye	18.51377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.616
PM7_LUMO_Energy_ev	-3.748
PM7_COSMO_Area_square_ang	324
PM7_COSMO_Volue_cubic_ang	369.88
PM7_Electron_Affinity_ev	3.748
PM7_Ionization_Energy_ev	11.616
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-7.682
PM7_Electronigativity_ev	7.682
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	7.500397051347229
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2~{R})-2-hydroxy-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)OC2CC3CCC(C2)[NH+]3C)O
Canonical_SMILES	O[C@@H](C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)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/p+1/fC17H24NO3/h18H/q+1
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/p+1/t13-,14+,15-,16-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;;-1.1924,4.4541,0;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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;3.514,-.1886,0;3.6712,.7989,0;2.5265,-.0315,0;2.3739,1.7648,0;-2.4162,4.06,0;
Duplicates	ChEBI6506_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6506_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6506_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6506_p7.sdf