CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6595_s0_p7 (2927)

Formula C₁₇H₂₆NO₃

MW 292.4

InChIKey YHPKLMGYAYSJRU-JCLWPRLRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

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 1.42

logP 2.0493

PSA 50.97

MR 86.8015

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.89459

PM7_Total_Energy_ev -3505.20279

PM7_Electronic_Energy_ev -29478.53581

PM7_Dipole_Debye 2.6923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.679

PM7_LUMO_Energy_ev -3.514

PM7_COSMO_Area_square_ang 297.32

PM7_COSMO_Volue_cubic_ang 365.23

PM7_Electron_Affinity_ev 3.514

PM7_Ionization_Energy_ev 12.679

PM7_Energy_Gap_ev 9.165

PM7_Global_Hardness_ev 4.5825

PM7_Global_Softness_ev 0.2182214948172395

PM7_Chemical_Potential_ev -8.0965

PM7_Electronigativity_ev 8.0965

PM7_Back_Donation_Energy_ev -1.145625

PM7_Electrophilicity_ev 7.152570894708129

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

SMILES C1=CC[NH+]2CCCC3C2(C1=CCC3O)CC(C(=O)OC)C

Canonical_SMILES COC(=O)[C@H](C[C@@]12C3=CC[C@H]([C@H]2CCC[N@H+]1CC=C3)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/p+1/fC17H26NO3/h18H/q+1

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/p+1/t12-,14+,15+,17-/m0/s1

AuxInfo 1/1/N:14,15,2,8,1,9,3,6,7,10,16,17,4,11,12,5,13,18,20,19,21/F:m/rA:47cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;.8696,1.0185,0;

Duplicates ChEBI6595_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6595_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6595_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6595_s0_p7.sdf

Formula	C₁₇H₂₆NO₃
MW	292.4
InChIKey	YHPKLMGYAYSJRU-JCLWPRLRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
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	1.42
logP	2.0493
PSA	50.97
MR	86.8015
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.89459
PM7_Total_Energy_ev	-3505.20279
PM7_Electronic_Energy_ev	-29478.53581
PM7_Dipole_Debye	2.6923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.679
PM7_LUMO_Energy_ev	-3.514
PM7_COSMO_Area_square_ang	297.32
PM7_COSMO_Volue_cubic_ang	365.23
PM7_Electron_Affinity_ev	3.514
PM7_Ionization_Energy_ev	12.679
PM7_Energy_Gap_ev	9.165
PM7_Global_Hardness_ev	4.5825
PM7_Global_Softness_ev	0.2182214948172395
PM7_Chemical_Potential_ev	-8.0965
PM7_Electronigativity_ev	8.0965
PM7_Back_Donation_Energy_ev	-1.145625
PM7_Electrophilicity_ev	7.152570894708129
OPENEYE_Name	methyl (2~{S})-3-[(1~{S},8~{R},9~{S},13~{R})-8-hydroxy-1-azoniatricyclo[7.3.1.0^{5,13}]trideca-3,5-dien-13-yl]-2-methyl-propanoate
SMILES	C1=CC[NH+]2CCCC3C2(C1=CCC3O)CC(C(=O)OC)C
Canonical_SMILES	COC(=O)[C@H](C[C@@]12C3=CC[C@H]([C@H]2CCC[N@H+]1CC=C3)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/p+1/fC17H26NO3/h18H/q+1
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/p+1/t12-,14+,15+,17-/m0/s1
AuxInfo	1/1/N:14,15,2,8,1,9,3,6,7,10,16,17,4,11,12,5,13,18,20,19,21/F:m/rA:47cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;.8696,1.0185,0;
Duplicates	ChEBI6595_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6595_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6595_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6595_s0_p7.sdf