CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01531_p7 (1739)

Formula C₁₇H₂₂NO₂

MW 272.37

InChIKey LNNWVNGFPYWNQE-UYCMDSOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.6034

PSA 33.9

MR 82.5457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.54178

PM7_Total_Energy_ev -3155.30575

PM7_Electronic_Energy_ev -25858.30972

PM7_Dipole_Debye 12.16186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.491

PM7_LUMO_Energy_ev -3.675

PM7_COSMO_Area_square_ang 269.2

PM7_COSMO_Volue_cubic_ang 327.08

PM7_Electron_Affinity_ev 3.675

PM7_Ionization_Energy_ev 11.491

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -7.583

PM7_Electronigativity_ev 7.583

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 7.35694588024565

OPENEYE_Name (3~{S},4~{R},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-methyl-1,2,3,4,4~{a},5,6,7,7~{a},13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol

SMILES c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)CCC5)O

Canonical_SMILES Oc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@H]4CCC1)C

InChI 1/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/p+1/fC17H22NO2/h18H/q+1

InChI_3D 1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/p+1/t11-,12+,14-,17+/m0/s1

AuxInfo 1/1/N:17,8,9,10,1,2,11,12,7,3,13,14,6,15,4,5,16,18,20,19/F:m/rA:42cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;s8;;s11;s9;s7s13;s10;s4s11s13s15;;s12s14s17;s5s15;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s20;s18;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.7006,-2.2272,0;2.5608,-3.5551,0;-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;-1.0807,-5.0061,0;-1.4031,-4.4496,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;1.2653,-2.7871,0;-1.3825,-3.695,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.1784,-.2165,0;2.878,-3.9416,0;

Duplicates DB01531_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01531_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01531_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01531_p7.sdf

Formula	C₁₇H₂₂NO₂
MW	272.37
InChIKey	LNNWVNGFPYWNQE-UYCMDSOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.6034
PSA	33.9
MR	82.5457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.54178
PM7_Total_Energy_ev	-3155.30575
PM7_Electronic_Energy_ev	-25858.30972
PM7_Dipole_Debye	12.16186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.491
PM7_LUMO_Energy_ev	-3.675
PM7_COSMO_Area_square_ang	269.2
PM7_COSMO_Volue_cubic_ang	327.08
PM7_Electron_Affinity_ev	3.675
PM7_Ionization_Energy_ev	11.491
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-7.583
PM7_Electronigativity_ev	7.583
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	7.35694588024565
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-methyl-1,2,3,4,4~{a},5,6,7,7~{a},13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)CCC5)O
Canonical_SMILES	Oc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@H]4CCC1)C
InChI	1/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/p+1/fC17H22NO2/h18H/q+1
InChI_3D	1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/p+1/t11-,12+,14-,17+/m0/s1
AuxInfo	1/1/N:17,8,9,10,1,2,11,12,7,3,13,14,6,15,4,5,16,18,20,19/F:m/rA:42cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;s8;;s11;s9;s7s13;s10;s4s11s13s15;;s12s14s17;s5s15;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s20;s18;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.7006,-2.2272,0;2.5608,-3.5551,0;-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;-1.0807,-5.0061,0;-1.4031,-4.4496,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;1.2653,-2.7871,0;-1.3825,-3.695,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.1784,-.2165,0;2.878,-3.9416,0;
Duplicates	DB01531_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01531_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01531_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01531_p7.sdf