CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187724_p0 (102125)

Formula C₁₆H₁₇NO₄

MW 287.31

InChIKey HLMSIZPQBSYUNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP 0.7318

PSA 78.79

MR 78.0815

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.39958

PM7_Total_Energy_ev -3561.62771

PM7_Electronic_Energy_ev -27660.71337

PM7_Dipole_Debye 6.25756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 259.54

PM7_COSMO_Volue_cubic_ang 316.3

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 2.3688956316342002

OPENEYE_Name (4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-4~{a},9-dihydroxy-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

SMILES c1cc(c2c3c1CC4C5(C3(CCN4)C(O2)C(=O)CC5)O)O

Canonical_SMILES O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O)O

InChI 1/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2

InChI_3D 1S/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/t11-,14+,15+,16-/m1/s1

AuxInfo 1/0/N:1,2,9,10,11,12,8,3,6,7,14,4,5,13,15,16,17,20,18,21,19/rA:38cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s8;s4s11s13;s10s14s15;s12s14;d7;s5s13;s6;s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s20;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;2.1314,-2.7973,0;3.0608,-3.5606,0;-2.1784,-.2165,0;.4035,-2.2792,0;

Duplicates ChEBI187724_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187724_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187724_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187724_p0.sdf

Formula	C₁₆H₁₇NO₄
MW	287.31
InChIKey	HLMSIZPQBSYUNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	0.7318
PSA	78.79
MR	78.0815
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.39958
PM7_Total_Energy_ev	-3561.62771
PM7_Electronic_Energy_ev	-27660.71337
PM7_Dipole_Debye	6.25756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	259.54
PM7_COSMO_Volue_cubic_ang	316.3
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	2.3688956316342002
OPENEYE_Name	(4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-4~{a},9-dihydroxy-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES	c1cc(c2c3c1CC4C5(C3(CCN4)C(O2)C(=O)CC5)O)O
Canonical_SMILES	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O)O
InChI	1/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2
InChI_3D	1S/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/t11-,14+,15+,16-/m1/s1
AuxInfo	1/0/N:1,2,9,10,11,12,8,3,6,7,14,4,5,13,15,16,17,20,18,21,19/rA:38cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s8;s4s11s13;s10s14s15;s12s14;d7;s5s13;s6;s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s20;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;2.1314,-2.7973,0;3.0608,-3.5606,0;-2.1784,-.2165,0;.4035,-2.2792,0;
Duplicates	ChEBI187724_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187724_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187724_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187724_p0.sdf