CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189801_p7 (103942)

Formula C₁₆H₁₈NO₃

MW 272.32

InChIKey SWIRXSKBBSJXGY-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 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.8311

PSA 63.14

MR 77.8444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.40374

PM7_Total_Energy_ev -3273.18035

PM7_Electronic_Energy_ev -25356.5753

PM7_Dipole_Debye 15.78083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.701

PM7_LUMO_Energy_ev -3.757

PM7_COSMO_Area_square_ang 257.95

PM7_COSMO_Volue_cubic_ang 310.14

PM7_Electron_Affinity_ev 3.757

PM7_Ionization_Energy_ev 11.701

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -7.729

PM7_Electronigativity_ev 7.729

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 7.5198188569989926

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-3-ium-7-one

SMILES c1cc(c2c3c1CC4C5C3(CC[NH2+]4)C(O2)C(=O)CC5)O

Canonical_SMILES O=C1CC[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/h1,3,9-10,15,17-18H,2,4-7H2/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/h1,3,9-10,15,17-18H,2,4-7H2/p+1/t9-,10+,15-,16-/m0/s1

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

Duplicates ChEBI189801_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189801_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189801_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189801_p7.sdf

Formula	C₁₆H₁₈NO₃
MW	272.32
InChIKey	SWIRXSKBBSJXGY-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	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.8311
PSA	63.14
MR	77.8444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.40374
PM7_Total_Energy_ev	-3273.18035
PM7_Electronic_Energy_ev	-25356.5753
PM7_Dipole_Debye	15.78083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.701
PM7_LUMO_Energy_ev	-3.757
PM7_COSMO_Area_square_ang	257.95
PM7_COSMO_Volue_cubic_ang	310.14
PM7_Electron_Affinity_ev	3.757
PM7_Ionization_Energy_ev	11.701
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-7.729
PM7_Electronigativity_ev	7.729
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	7.5198188569989926
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-3-ium-7-one
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH2+]4)C(O2)C(=O)CC5)O
Canonical_SMILES	O=C1CC[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/h1,3,9-10,15,17-18H,2,4-7H2/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/h1,3,9-10,15,17-18H,2,4-7H2/p+1/t9-,10+,15-,16-/m0/s1
AuxInfo	1/1/N:1,10,2,9,11,12,8,3,14,15,6,7,4,5,13,16,17,20,18,19/F:m/rA:38cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;s17;/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;1.2653,-2.7871,0;2.8865,-3.1757,0;-2.1784,-.2165,0;2.878,-3.9416,0;
Duplicates	ChEBI189801_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189801_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189801_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189801_p7.sdf