CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27795_p0_t0 (7831)

Formula C₁₆H₁₉NO₃

MW 273.33

InChIKey PXWINCSLFXUWBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 1.5272

PSA 38.77

MR 78.367

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.68602

PM7_Total_Energy_ev -3292.26411

PM7_Electronic_Energy_ev -24813.47658

PM7_Dipole_Debye 4.63188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 278.97

PM7_COSMO_Volue_cubic_ang 323.11

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -4.5205

PM7_Electronigativity_ev 4.5205

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 2.3388943859448323

OPENEYE_Name (1~{S},10~{S},16~{R})-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2(7),12,14-trien-4-one

SMILES C1=CC(CC23C1=CCN2CCC4=C3CC(=O)OC4)OC

Canonical_SMILES CO[C@H]1C=CC2=CCN3[C@]2(C1)C1=C(CC3)COC(=O)C1

InChI 1/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3

InChI_3D 1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1

AuxInfo 1/0/N:16,1,2,10,3,13,8,9,12,11,6,4,14,5,7,15,17,18,20,19/rA:39cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s3;s5s7;s6;s6;;s10;s2s12;s4s5s12;;s8s13s15;d7;s7s11;s14s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;-.5,-.866,0;1.6691,.7431,0;1,0,0;1.191,-1.8171,0;1.8601,-2.5602,0;-.0962,-2.976,0;2.5827,.3364,0;.2128,-2.025,0;2.8383,-2.3523,0;1.5511,-3.5113,0;1,-1.7321,0;3.1473,-1.4013,0;0,-1.7321,0;1.5,-.866,0;-2.5842,-2.6726,0;2.4781,-.6581,0;-1.0743,-3.184,0;.5729,-3.7192,0;-1.6445,-2.3306,0;-.25,.433,0;-1,-.866,0;1.5652,1.2322,0;2.7372,.8119,0;3.0717,.2325,0;-.2823,-1.9554,0;.1954,-1.5253,0;3.3334,-2.4219,0;2.8557,-2.852,0;2.0462,-3.5809,0;1.5685,-4.011,0;1.4698,-1.9031,0;.9132,-2.2245,0;3.4551,-1.0073,0;3.5888,-1.636,0;.0868,-2.2245,0;-2.4131,-3.1425,0;-2.7552,-2.2028,0;-3.054,-2.8436,0;

Duplicates ChEBI27795_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27795_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27795_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27795_p0_t0.sdf

Formula	C₁₆H₁₉NO₃
MW	273.33
InChIKey	PXWINCSLFXUWBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	1.5272
PSA	38.77
MR	78.367
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.68602
PM7_Total_Energy_ev	-3292.26411
PM7_Electronic_Energy_ev	-24813.47658
PM7_Dipole_Debye	4.63188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	278.97
PM7_COSMO_Volue_cubic_ang	323.11
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-4.5205
PM7_Electronigativity_ev	4.5205
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	2.3388943859448323
OPENEYE_Name	(1~{S},10~{S},16~{R})-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2(7),12,14-trien-4-one
SMILES	C1=CC(CC23C1=CCN2CCC4=C3CC(=O)OC4)OC
Canonical_SMILES	CO[C@H]1C=CC2=CCN3[C@]2(C1)C1=C(CC3)COC(=O)C1
InChI	1/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3
InChI_3D	1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1
AuxInfo	1/0/N:16,1,2,10,3,13,8,9,12,11,6,4,14,5,7,15,17,18,20,19/rA:39cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s3;s5s7;s6;s6;;s10;s2s12;s4s5s12;;s8s13s15;d7;s7s11;s14s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;-.5,-.866,0;1.6691,.7431,0;1,0,0;1.191,-1.8171,0;1.8601,-2.5602,0;-.0962,-2.976,0;2.5827,.3364,0;.2128,-2.025,0;2.8383,-2.3523,0;1.5511,-3.5113,0;1,-1.7321,0;3.1473,-1.4013,0;0,-1.7321,0;1.5,-.866,0;-2.5842,-2.6726,0;2.4781,-.6581,0;-1.0743,-3.184,0;.5729,-3.7192,0;-1.6445,-2.3306,0;-.25,.433,0;-1,-.866,0;1.5652,1.2322,0;2.7372,.8119,0;3.0717,.2325,0;-.2823,-1.9554,0;.1954,-1.5253,0;3.3334,-2.4219,0;2.8557,-2.852,0;2.0462,-3.5809,0;1.5685,-4.011,0;1.4698,-1.9031,0;.9132,-2.2245,0;3.4551,-1.0073,0;3.5888,-1.636,0;.0868,-2.2245,0;-2.4131,-3.1425,0;-2.7552,-2.2028,0;-3.054,-2.8436,0;
Duplicates	ChEBI27795_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27795_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27795_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27795_p0_t0.sdf