CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7633_p0 (3420)

Formula C₁₆H₁₇NO₃

MW 271.32

InChIKey ONBWJWYUHXVEJS-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 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 1.1847

PSA 61.72

MR 77.3695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.40939

PM7_Total_Energy_ev -3265.53175

PM7_Electronic_Energy_ev -24892.21213

PM7_Dipole_Debye 3.58707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 257.84

PM7_COSMO_Volue_cubic_ang 308.67

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.149

PM7_Electronigativity_ev 4.149

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 2.0035150139664806

OPENEYE_Name (4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-1,2,3,4,4~{a},7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

SMILES c1cc(c2c3c1CC4C5C3(CCN4)C(O2)C(C=C5)O)O

Canonical_SMILES O[C@H]1C=C[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/h1-4,9-10,12,15,17-19H,5-7H2

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/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1

AuxInfo 1/0/N:1,7,2,8,10,11,9,3,12,14,6,13,4,5,15,16,17,19,20,18/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;s7;s8;s9s12;s13;s4s10s12s15;s11s14;s5s15;s6;s13;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s19;s20;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.2508,-5.4763,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;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;-1.4031,-4.4496,0;2.1314,-2.7973,0;-1.3825,-3.695,0;3.0608,-3.5606,0;-2.1784,-.2165,0;-1.743,-5.5641,0;

Duplicates ChEBI7633_p0;ChEBI177510_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7633_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7633_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7633_p0.sdf

Formula	C₁₆H₁₇NO₃
MW	271.32
InChIKey	ONBWJWYUHXVEJS-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	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	1.1847
PSA	61.72
MR	77.3695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.40939
PM7_Total_Energy_ev	-3265.53175
PM7_Electronic_Energy_ev	-24892.21213
PM7_Dipole_Debye	3.58707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	257.84
PM7_COSMO_Volue_cubic_ang	308.67
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.149
PM7_Electronigativity_ev	4.149
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	2.0035150139664806
OPENEYE_Name	(4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-1,2,3,4,4~{a},7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILES	c1cc(c2c3c1CC4C5C3(CCN4)C(O2)C(C=C5)O)O
Canonical_SMILES	O[C@H]1C=C[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/h1-4,9-10,12,15,17-19H,5-7H2
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/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1
AuxInfo	1/0/N:1,7,2,8,10,11,9,3,12,14,6,13,4,5,15,16,17,19,20,18/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;s7;s8;s9s12;s13;s4s10s12s15;s11s14;s5s15;s6;s13;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s19;s20;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.2508,-5.4763,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;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;-1.4031,-4.4496,0;2.1314,-2.7973,0;-1.3825,-3.695,0;3.0608,-3.5606,0;-2.1784,-.2165,0;-1.743,-5.5641,0;
Duplicates	ChEBI7633_p0;ChEBI177510_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7633_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7633_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7633_p0.sdf