CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6595_s0_p0 (2926)

Formula C₁₇H₂₅NO₃

MW 291.39

InChIKey YHPKLMGYAYSJRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

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 1.42

logP 1.8351

PSA 49.77

MR 85.8388

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.98566

PM7_Total_Energy_ev -3497.46792

PM7_Electronic_Energy_ev -29170.22826

PM7_Dipole_Debye 4.14976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 291.22

PM7_COSMO_Volue_cubic_ang 367.97

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -4.2445

PM7_Electronigativity_ev 4.2445

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 2.067215174985657

OPENEYE_Name methyl (2~{S})-3-[(1~{S},8~{R},9~{S},13~{R})-8-hydroxy-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5-dien-13-yl]-2-methyl-propanoate

SMILES C1=CCN2CCCC3C2(C1=CCC3O)CC(C(=O)OC)C

Canonical_SMILES COC(=O)[C@H](C[C@]12N3CCC[C@@H]2[C@@H](CC=C1C=CC3)O)C

InChI 1/C17H25NO3/c1-12(16(20)21-2)11-17-13-5-3-9-18(17)10-4-6-14(17)15(19)8-7-13/h3,5,7,12,14-15,19H,4,6,8-11H2,1-2H3

InChI_3D 1S/C17H25NO3/c1-12(16(20)21-2)11-17-13-5-3-9-18(17)10-4-6-14(17)15(19)8-7-13/h3,5,7,12,14-15,19H,4,6,8-11H2,1-2H3/t12-,14+,15+,17-/m0/s1

AuxInfo 1/0/N:14,15,2,8,1,9,3,6,7,10,16,17,4,11,12,5,13,18,20,19,21/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s3;s2;;s8;s8;s9;s6s11;s4s11;;;s13;s5s14s16;s7s10s13;d5;s12;s5s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;/rC:.8707,-.4993,0;;2.6039,-.5053,0;1.7371,0,0;.7333,-1.7426,0;3.4805,-.0074,0;0,1.0089,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;2.6132,1.498,0;3.4848,1.0014,0;1.7393,1.0052,0;1.7311,-2.7448,0;-.7686,-2.6053,0;1.7355,-.7448,0;1.7333,-1.7448,0;.8707,1.5185,0;.2352,-.8755,0;5.2079,.6959,0;.2314,-2.6075,0;.8712,-.9993,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9733,.0769,0;3.6486,-.4783,0;-.4922,.9211,0;-.1729,1.4781,0;1.4406,3.406,0;2.0831,3.3988,0;2.8024,2.974,0;3.1175,2.4134,0;.3831,2.4414,0;.7097,2.996,0;2.1831,1.753,0;3.6547,1.4717,0;1.2311,-2.7437,0;2.2311,-2.7459,0;1.73,-3.2448,0;-.7675,-2.1053,0;-.7697,-3.1053,0;-1.2686,-2.6043,0;1.2355,-.7437,0;2.2355,-.7459,0;2.2333,-1.7459,0;5.5297,1.0786,0;

Duplicates ChEBI6595_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6595_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6595_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6595_s0_p0.sdf

Formula	C₁₇H₂₅NO₃
MW	291.39
InChIKey	YHPKLMGYAYSJRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
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	1.42
logP	1.8351
PSA	49.77
MR	85.8388
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.98566
PM7_Total_Energy_ev	-3497.46792
PM7_Electronic_Energy_ev	-29170.22826
PM7_Dipole_Debye	4.14976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	291.22
PM7_COSMO_Volue_cubic_ang	367.97
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-4.2445
PM7_Electronigativity_ev	4.2445
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	2.067215174985657
OPENEYE_Name	methyl (2~{S})-3-[(1~{S},8~{R},9~{S},13~{R})-8-hydroxy-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5-dien-13-yl]-2-methyl-propanoate
SMILES	C1=CCN2CCCC3C2(C1=CCC3O)CC(C(=O)OC)C
Canonical_SMILES	COC(=O)[C@H](C[C@]12N3CCC[C@@H]2[C@@H](CC=C1C=CC3)O)C
InChI	1/C17H25NO3/c1-12(16(20)21-2)11-17-13-5-3-9-18(17)10-4-6-14(17)15(19)8-7-13/h3,5,7,12,14-15,19H,4,6,8-11H2,1-2H3
InChI_3D	1S/C17H25NO3/c1-12(16(20)21-2)11-17-13-5-3-9-18(17)10-4-6-14(17)15(19)8-7-13/h3,5,7,12,14-15,19H,4,6,8-11H2,1-2H3/t12-,14+,15+,17-/m0/s1
AuxInfo	1/0/N:14,15,2,8,1,9,3,6,7,10,16,17,4,11,12,5,13,18,20,19,21/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s3;s2;;s8;s8;s9;s6s11;s4s11;;;s13;s5s14s16;s7s10s13;d5;s12;s5s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;/rC:.8707,-.4993,0;;2.6039,-.5053,0;1.7371,0,0;.7333,-1.7426,0;3.4805,-.0074,0;0,1.0089,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;2.6132,1.498,0;3.4848,1.0014,0;1.7393,1.0052,0;1.7311,-2.7448,0;-.7686,-2.6053,0;1.7355,-.7448,0;1.7333,-1.7448,0;.8707,1.5185,0;.2352,-.8755,0;5.2079,.6959,0;.2314,-2.6075,0;.8712,-.9993,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9733,.0769,0;3.6486,-.4783,0;-.4922,.9211,0;-.1729,1.4781,0;1.4406,3.406,0;2.0831,3.3988,0;2.8024,2.974,0;3.1175,2.4134,0;.3831,2.4414,0;.7097,2.996,0;2.1831,1.753,0;3.6547,1.4717,0;1.2311,-2.7437,0;2.2311,-2.7459,0;1.73,-3.2448,0;-.7675,-2.1053,0;-.7697,-3.1053,0;-1.2686,-2.6043,0;1.2355,-.7437,0;2.2355,-.7459,0;2.2333,-1.7459,0;5.5297,1.0786,0;
Duplicates	ChEBI6595_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6595_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6595_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6595_s0_p0.sdf