CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7633_p7 (3421)

Formula C₁₆H₁₈NO₃

MW 272.32

InChIKey ONBWJWYUHXVEJS-OKJWYHEJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 1.3989

PSA 66.3

MR 78.3322

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.45276

PM7_Total_Energy_ev -3272.68687

PM7_Electronic_Energy_ev -25486.34062

PM7_Dipole_Debye 14.0161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.764

PM7_LUMO_Energy_ev -3.66

PM7_COSMO_Area_square_ang 255.91

PM7_COSMO_Volue_cubic_ang 310.12

PM7_Electron_Affinity_ev 3.66

PM7_Ionization_Energy_ev 11.764

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -7.712

PM7_Electronigativity_ev 7.712

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 7.338961500493584

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]isoquinolin-3-ium-7,9-diol

SMILES c1cc(c2c3c1CC4C5C3(CC[NH2+]4)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]2[NH2+]CC3)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/p+1/fC16H18NO3/h17H/q+1

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/p+1/t9-,10+,12-,15-,16-/m0/s1

AuxInfo 1/1/N:1,7,2,8,10,11,9,3,12,14,6,13,4,5,15,16,17,19,20,18/F:m/rA:38cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;s17;/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;1.2653,-2.7871,0;-1.3825,-3.695,0;2.8865,-3.1757,0;-2.1784,-.2165,0;-1.743,-5.5641,0;2.878,-3.9416,0;

Duplicates ChEBI7633_p7;ChEBI177510_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7633_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7633_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7633_p7.sdf

Formula	C₁₆H₁₈NO₃
MW	272.32
InChIKey	ONBWJWYUHXVEJS-OKJWYHEJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	1.3989
PSA	66.3
MR	78.3322
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.45276
PM7_Total_Energy_ev	-3272.68687
PM7_Electronic_Energy_ev	-25486.34062
PM7_Dipole_Debye	14.0161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.764
PM7_LUMO_Energy_ev	-3.66
PM7_COSMO_Area_square_ang	255.91
PM7_COSMO_Volue_cubic_ang	310.12
PM7_Electron_Affinity_ev	3.66
PM7_Ionization_Energy_ev	11.764
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-7.712
PM7_Electronigativity_ev	7.712
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	7.338961500493584
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]isoquinolin-3-ium-7,9-diol
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH2+]4)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]2[NH2+]CC3)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/p+1/fC16H18NO3/h17H/q+1
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/p+1/t9-,10+,12-,15-,16-/m0/s1
AuxInfo	1/1/N:1,7,2,8,10,11,9,3,12,14,6,13,4,5,15,16,17,19,20,18/F:m/rA:38cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;s17;/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;1.2653,-2.7871,0;-1.3825,-3.695,0;2.8865,-3.1757,0;-2.1784,-.2165,0;-1.743,-5.5641,0;2.878,-3.9416,0;
Duplicates	ChEBI7633_p7;ChEBI177510_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7633_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7633_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7633_p7.sdf