CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189801_p0 (103941)

Formula C₁₆H₁₇NO₃

MW 271.32

InChIKey SWIRXSKBBSJXGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

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 0.38

logP 1.6169

PSA 58.56

MR 76.8817

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.3364

PM7_Total_Energy_ev -3266.22811

PM7_Electronic_Energy_ev -24948.28627

PM7_Dipole_Debye 4.82541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 256.2

PM7_COSMO_Volue_cubic_ang 306.77

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.238609300569304

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

SMILES c1cc(c2c3c1CC4C5C3(CCN4)C(O2)C(=O)CC5)O

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

InChI 1/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1,3,9-10,15,17-18H,2,4-7H2

InChI_3D 1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1,3,9-10,15,17-18H,2,4-7H2/t9-,10+,15-,16-/m0/s1

AuxInfo 1/0/N:1,10,2,9,11,12,8,3,14,15,6,7,4,5,13,16,17,20,18,19/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s10;s8s14;s4s11s13s14;s12s15;d7;s5s13;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s20;/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;.8239,-3.5335,0;1.6954,-3.042,0;-.0423,-3.0217,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;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;.8289,-3.0335,0;2.1314,-2.7973,0;3.0608,-3.5606,0;-2.1784,-.2165,0;

Duplicates ChEBI189801_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189801_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189801_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189801_p0.sdf

Formula	C₁₆H₁₇NO₃
MW	271.32
InChIKey	SWIRXSKBBSJXGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
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	0.38
logP	1.6169
PSA	58.56
MR	76.8817
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.3364
PM7_Total_Energy_ev	-3266.22811
PM7_Electronic_Energy_ev	-24948.28627
PM7_Dipole_Debye	4.82541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	256.2
PM7_COSMO_Volue_cubic_ang	306.77
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.238609300569304
OPENEYE_Name	(4~{R},4~{a}~{R},7~{a}~{R},12~{b}~{S})-9-hydroxy-2,3,4,4~{a},5,6,7~{a},13-octahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES	c1cc(c2c3c1CC4C5C3(CCN4)C(O2)C(=O)CC5)O
Canonical_SMILES	O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O
InChI	1/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1,3,9-10,15,17-18H,2,4-7H2
InChI_3D	1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1,3,9-10,15,17-18H,2,4-7H2/t9-,10+,15-,16-/m0/s1
AuxInfo	1/0/N:1,10,2,9,11,12,8,3,14,15,6,7,4,5,13,16,17,20,18,19/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s10;s8s14;s4s11s13s14;s12s15;d7;s5s13;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s20;/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;.8239,-3.5335,0;1.6954,-3.042,0;-.0423,-3.0217,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;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;.8289,-3.0335,0;2.1314,-2.7973,0;3.0608,-3.5606,0;-2.1784,-.2165,0;
Duplicates	ChEBI189801_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189801_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189801_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189801_p0.sdf