CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16315_p0 (5550)

Formula C₁₇H₁₇NO₃

MW 283.33

InChIKey PFBSOANQDDTNGJ-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 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 1.3442

PSA 49.77

MR 81.309

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.69075

PM7_Total_Energy_ev -3388.18025

PM7_Electronic_Energy_ev -26261.88422

PM7_Dipole_Debye 6.20842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 269.38

PM7_COSMO_Volue_cubic_ang 323.31

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -4.51

PM7_Electronigativity_ev 4.51

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 2.421440476190476

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

SMILES c1cc(c2c3c1CC4C5C3(CCN4C)C(O2)C(=O)C=C5)O

Canonical_SMILES O=C1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O

InChI 1/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3

InChI_3D 1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1

AuxInfo 1/0/N:17,1,8,2,7,11,12,10,3,13,15,6,9,4,5,14,16,18,21,19,20/rA:38cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s7;s3;;s11;s8;s9;s10s13;s4s11s13s14;;s12s15s17;d9;s5s14;s6;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;3.5607,-3.5661,0;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;-.0423,-5.5338,0;1.2589,-4.7861,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.3825,-3.695,0;2.1314,-2.7973,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.1784,-.2165,0;

Duplicates ChEBI16315_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16315_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16315_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16315_p0.sdf

Formula	C₁₇H₁₇NO₃
MW	283.33
InChIKey	PFBSOANQDDTNGJ-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	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	1.3442
PSA	49.77
MR	81.309
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.69075
PM7_Total_Energy_ev	-3388.18025
PM7_Electronic_Energy_ev	-26261.88422
PM7_Dipole_Debye	6.20842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	269.38
PM7_COSMO_Volue_cubic_ang	323.31
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-4.51
PM7_Electronigativity_ev	4.51
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	2.421440476190476
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{a}~{R},12~{b}~{S})-9-hydroxy-3-methyl-1,2,4,4~{a},7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES	c1cc(c2c3c1CC4C5C3(CCN4C)C(O2)C(=O)C=C5)O
Canonical_SMILES	O=C1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
InChI	1/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3
InChI_3D	1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1
AuxInfo	1/0/N:17,1,8,2,7,11,12,10,3,13,15,6,9,4,5,14,16,18,21,19,20/rA:38cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s7;s3;;s11;s8;s9;s10s13;s4s11s13s14;;s12s15s17;d9;s5s14;s6;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;3.5607,-3.5661,0;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;-.0423,-5.5338,0;1.2589,-4.7861,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.3825,-3.695,0;2.1314,-2.7973,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.1784,-.2165,0;
Duplicates	ChEBI16315_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16315_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16315_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16315_p0.sdf