CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2741_p0 (800)

Formula C₁₆H₂₅NO₂

MW 263.38

InChIKey KYIYXWHVYGBAKF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.7748

PSA 40.54

MR 78.7808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.54243

PM7_Total_Energy_ev -3080.40408

PM7_Electronic_Energy_ev -25810.47076

PM7_Dipole_Debye 3.86395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev 1.14

PM7_COSMO_Area_square_ang 260.35

PM7_COSMO_Volue_cubic_ang 325.23

PM7_Electron_Affinity_ev -1.14

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 9.701

PM7_Global_Hardness_ev 4.8505

PM7_Global_Softness_ev 0.20616431295742707

PM7_Chemical_Potential_ev -3.7105

PM7_Electronigativity_ev 3.7105

PM7_Back_Donation_Energy_ev -1.212625

PM7_Electrophilicity_ev 1.419215570559736

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

SMILES C1(=O)C2CC(C3CCCN4C3(C2CCC4)CC1C)O

Canonical_SMILES O[C@@H]1C[C@@H]2C(=O)[C@@H](C[C@]34[C@@H]1CCCN4CCC[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

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/t10-,11+,12-,13-,14-,16-/m1/s1

AuxInfo 1/0/N:16,2,3,4,5,8,9,6,7,11,10,12,13,14,1,15,17,19,18/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI2741_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2741_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2741_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2741_p0.sdf

Formula	C₁₆H₂₅NO₂
MW	263.38
InChIKey	KYIYXWHVYGBAKF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.7748
PSA	40.54
MR	78.7808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.54243
PM7_Total_Energy_ev	-3080.40408
PM7_Electronic_Energy_ev	-25810.47076
PM7_Dipole_Debye	3.86395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	1.14
PM7_COSMO_Area_square_ang	260.35
PM7_COSMO_Volue_cubic_ang	325.23
PM7_Electron_Affinity_ev	-1.14
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	9.701
PM7_Global_Hardness_ev	4.8505
PM7_Global_Softness_ev	0.20616431295742707
PM7_Chemical_Potential_ev	-3.7105
PM7_Electronigativity_ev	3.7105
PM7_Back_Donation_Energy_ev	-1.212625
PM7_Electrophilicity_ev	1.419215570559736
OPENEYE_Name	(1~{R},2~{R},6~{S},10~{S},11~{R},13~{S},15~{R})-11-hydroxy-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-14-one
SMILES	C1(=O)C2CC(C3CCCN4C3(C2CCC4)CC1C)O
Canonical_SMILES	O[C@@H]1C[C@@H]2C(=O)[C@@H](C[C@]34[C@@H]1CCCN4CCC[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
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/t10-,11+,12-,13-,14-,16-/m1/s1
AuxInfo	1/0/N:16,2,3,4,5,8,9,6,7,11,10,12,13,14,1,15,17,19,18/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI2741_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2741_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2741_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2741_p0.sdf