CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2741_p7 (801)

Formula C₁₆H₂₆NO₂

MW 264.39

InChIKey KYIYXWHVYGBAKF-LKVZSPPDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.989

PSA 41.74

MR 79.7435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.18068

PM7_Total_Energy_ev -3087.74626

PM7_Electronic_Energy_ev -26228.73393

PM7_Dipole_Debye 10.1433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.655

PM7_LUMO_Energy_ev -3.492

PM7_COSMO_Area_square_ang 262.67

PM7_COSMO_Volue_cubic_ang 329.96

PM7_Electron_Affinity_ev 3.492

PM7_Ionization_Energy_ev 12.655

PM7_Energy_Gap_ev 9.163

PM7_Global_Hardness_ev 4.5815

PM7_Global_Softness_ev 0.21826912583215105

PM7_Chemical_Potential_ev -8.0735

PM7_Electronigativity_ev 8.0735

PM7_Back_Donation_Energy_ev -1.145375

PM7_Electrophilicity_ev 7.113543844810652

OPENEYE_Name (1~{R},2~{R},6~{S},10~{S},11~{R},13~{S},15~{R})-11-hydroxy-15-methyl-6-azoniatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-14-one

SMILES C1(=O)C2CC(C3CCC[NH+]4C3(C2CCC4)CC1C)O

Canonical_SMILES O[C@@H]1C[C@@H]2C(=O)[C@@H](C[C@]34[C@@H]1CCC[N@@H+]4CCC[C@H]23)C

InChI 1/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h10-14,18H,2-9H2,1H3/p+1/fC16H26NO2/h17H/q+1

InChI_3D 1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h10-14,18H,2-9H2,1H3/p+1/t10-,11+,12-,13-,14-,16-/m1/s1

AuxInfo 1/1/N:16,2,3,4,5,8,9,6,7,11,10,12,13,14,1,15,17,19,18/F:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s2;s3;s1s6;s1s7;s4s10;s5;s6s13;s7s12s13;s11;s8s9s15;d1;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;s19;s17;/rC:;1.5,-2.5981,0;-1.5,-4.3301,0;1,-1.732,0;-2,-3.4641,0;-1.5,-.866,0;0,-3.4641,0;1,-3.4641,0;-.5,-4.3301,0;-.5,-.866,0;1,-3.4641,0;0,-1.732,0;-1.5,-2.5981,0;-2,-1.7321,0;-.5,-2.5981,0;2.6445,-4.0626,0;0,-3.4641,0;-.5,.866,0;-3.3406,-.6072,0;1.883,-2.2767,0;1.883,-2.9195,0;-1.4132,-4.8225,0;-1.9698,-4.5011,0;.9132,-1.2396,0;1.4698,-1.561,0;-2.383,-3.7855,0;-2.383,-3.1427,0;-1.9698,-.695,0;-1.4132,-.3736,0;.0868,-3.9565,0;-.4698,-3.6351,0;1.4698,-3.6351,0;.9132,-3.9565,0;-.0302,-4.5011,0;-.5868,-4.8225,0;0,-.866,0;.9132,-3.9565,0;.25,-2.1651,0;-1.25,-3.0311,0;-2.383,-2.0534,0;2.8155,-3.5928,0;2.4735,-4.5325,0;3.1143,-4.2336,0;-3.8104,-.7782,0;.25,-3.0311,0;

Duplicates ChEBI2741_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2741_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2741_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2741_p7.sdf

Formula	C₁₆H₂₆NO₂
MW	264.39
InChIKey	KYIYXWHVYGBAKF-LKVZSPPDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.989
PSA	41.74
MR	79.7435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.18068
PM7_Total_Energy_ev	-3087.74626
PM7_Electronic_Energy_ev	-26228.73393
PM7_Dipole_Debye	10.1433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.655
PM7_LUMO_Energy_ev	-3.492
PM7_COSMO_Area_square_ang	262.67
PM7_COSMO_Volue_cubic_ang	329.96
PM7_Electron_Affinity_ev	3.492
PM7_Ionization_Energy_ev	12.655
PM7_Energy_Gap_ev	9.163
PM7_Global_Hardness_ev	4.5815
PM7_Global_Softness_ev	0.21826912583215105
PM7_Chemical_Potential_ev	-8.0735
PM7_Electronigativity_ev	8.0735
PM7_Back_Donation_Energy_ev	-1.145375
PM7_Electrophilicity_ev	7.113543844810652
OPENEYE_Name	(1~{R},2~{R},6~{S},10~{S},11~{R},13~{S},15~{R})-11-hydroxy-15-methyl-6-azoniatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-14-one
SMILES	C1(=O)C2CC(C3CCC[NH+]4C3(C2CCC4)CC1C)O
Canonical_SMILES	O[C@@H]1C[C@@H]2C(=O)[C@@H](C[C@]34[C@@H]1CCC[N@@H+]4CCC[C@H]23)C
InChI	1/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h10-14,18H,2-9H2,1H3/p+1/fC16H26NO2/h17H/q+1
InChI_3D	1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h10-14,18H,2-9H2,1H3/p+1/t10-,11+,12-,13-,14-,16-/m1/s1
AuxInfo	1/1/N:16,2,3,4,5,8,9,6,7,11,10,12,13,14,1,15,17,19,18/F:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s2;s3;s1s6;s1s7;s4s10;s5;s6s13;s7s12s13;s11;s8s9s15;d1;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;s19;s17;/rC:;1.5,-2.5981,0;-1.5,-4.3301,0;1,-1.732,0;-2,-3.4641,0;-1.5,-.866,0;0,-3.4641,0;1,-3.4641,0;-.5,-4.3301,0;-.5,-.866,0;1,-3.4641,0;0,-1.732,0;-1.5,-2.5981,0;-2,-1.7321,0;-.5,-2.5981,0;2.6445,-4.0626,0;0,-3.4641,0;-.5,.866,0;-3.3406,-.6072,0;1.883,-2.2767,0;1.883,-2.9195,0;-1.4132,-4.8225,0;-1.9698,-4.5011,0;.9132,-1.2396,0;1.4698,-1.561,0;-2.383,-3.7855,0;-2.383,-3.1427,0;-1.9698,-.695,0;-1.4132,-.3736,0;.0868,-3.9565,0;-.4698,-3.6351,0;1.4698,-3.6351,0;.9132,-3.9565,0;-.0302,-4.5011,0;-.5868,-4.8225,0;0,-.866,0;.9132,-3.9565,0;.25,-2.1651,0;-1.25,-3.0311,0;-2.383,-2.0534,0;2.8155,-3.5928,0;2.4735,-4.5325,0;3.1143,-4.2336,0;-3.8104,-.7782,0;.25,-3.0311,0;
Duplicates	ChEBI2741_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2741_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2741_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2741_p7.sdf