CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01551_p7 (1769)

Formula C₁₈H₂₄NO₃

MW 302.39

InChIKey RBOXVHNMENFORY-NNUKGEJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.8772

PSA 43.13

MR 88.1765

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.20034

PM7_Total_Energy_ev -3599.83995

PM7_Electronic_Energy_ev -30400.99953

PM7_Dipole_Debye 14.21854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.104

PM7_LUMO_Energy_ev -3.678

PM7_COSMO_Area_square_ang 298.14

PM7_COSMO_Volue_cubic_ang 362.13

PM7_Electron_Affinity_ev 3.678

PM7_Ionization_Energy_ev 11.104

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -7.391

PM7_Electronigativity_ev 7.391

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 7.35616496094802

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

SMILES c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(CC5)O)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@H]4CC[C@@H]1O)C

InChI 1/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/p+1/fC18H24NO3/h19H/q+1

InChI_3D 1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1

AuxInfo 1/1/N:17,18,1,8,9,2,10,11,7,3,12,13,15,6,4,5,14,16,19,21,22,20/F:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;s8;s7s12;;s9s14;s4s10s12s14;;;s11s13s17;s5s14;s15;s6s18;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s21;s19;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;.826,-4.5359,0;-.0423,-5.0338,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.7006,-2.2272,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.5059,-6.1815,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;1.3184,-4.4489,0;.9964,-5.006,0;.2787,-5.4171,0;-.3633,-5.4171,0;-.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;-1.4031,-4.4496,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;-1.9981,-6.2693,0;2.878,-3.9416,0;

Duplicates DB01551_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01551_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01551_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01551_p7.sdf

Formula	C₁₈H₂₄NO₃
MW	302.39
InChIKey	RBOXVHNMENFORY-NNUKGEJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.8772
PSA	43.13
MR	88.1765
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.20034
PM7_Total_Energy_ev	-3599.83995
PM7_Electronic_Energy_ev	-30400.99953
PM7_Dipole_Debye	14.21854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.104
PM7_LUMO_Energy_ev	-3.678
PM7_COSMO_Area_square_ang	298.14
PM7_COSMO_Volue_cubic_ang	362.13
PM7_Electron_Affinity_ev	3.678
PM7_Ionization_Energy_ev	11.104
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-7.391
PM7_Electronigativity_ev	7.391
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	7.35616496094802
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-9-methoxy-3-methyl-1,2,3,4,4~{a},5,6,7,7~{a},13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(CC5)O)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@H]4CC[C@@H]1O)C
InChI	1/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/p+1/fC18H24NO3/h19H/q+1
InChI_3D	1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1
AuxInfo	1/1/N:17,18,1,8,9,2,10,11,7,3,12,13,15,6,4,5,14,16,19,21,22,20/F:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;s8;s7s12;;s9s14;s4s10s12s14;;;s11s13s17;s5s14;s15;s6s18;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s21;s19;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;.826,-4.5359,0;-.0423,-5.0338,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.7006,-2.2272,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.5059,-6.1815,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;1.3184,-4.4489,0;.9964,-5.006,0;.2787,-5.4171,0;-.3633,-5.4171,0;-.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;-1.4031,-4.4496,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;-1.9981,-6.2693,0;2.878,-3.9416,0;
Duplicates	DB01551_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01551_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01551_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01551_p7.sdf