CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00497_p7 (529)

Formula C₁₈H₂₂NO₄

MW 316.38

InChIKey BRUQQQPBMZOVGD-MLICYWNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 1.2003

PSA 60.2

MR 88.4145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.02082

PM7_Total_Energy_ev -3868.08826

PM7_Electronic_Energy_ev -32485.8419

PM7_Dipole_Debye 13.93387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.406

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 297.77

PM7_COSMO_Volue_cubic_ang 365.24

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 11.406

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -7.5345

PM7_Electronigativity_ev 7.5345

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 7.331614393645873

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

SMILES c1cc(c2c3c1CC4C5(C3(CC[NH+]4C)C(O2)C(=O)CC5)O)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@]4(O)CCC1=O)C

InChI 1/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/fC18H22NO4/h19H/q+1

InChI_3D 1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m1/s1

AuxInfo 1/1/N:17,18,1,2,9,10,11,12,8,3,7,6,14,4,5,13,15,16,19,20,22,23,21/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s8;s4s11s13;s10s14s15;;;s12s14s17;d7;s5s13;s16;s6s18;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s22;s19;/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;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.6711,-4.9077,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;.834,-2.5336,0;-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;1.2653,-2.7871,0;4.0576,-4.5905,0;3.9884,-5.2942,0;3.2847,-5.225,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;.4035,-2.2792,0;2.8865,-3.1757,0;

Duplicates DB00497_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00497_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00497_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00497_p7.sdf

Formula	C₁₈H₂₂NO₄
MW	316.38
InChIKey	BRUQQQPBMZOVGD-MLICYWNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	1.2003
PSA	60.2
MR	88.4145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.02082
PM7_Total_Energy_ev	-3868.08826
PM7_Electronic_Energy_ev	-32485.8419
PM7_Dipole_Debye	13.93387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.406
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	297.77
PM7_COSMO_Volue_cubic_ang	365.24
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	11.406
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-7.5345
PM7_Electronigativity_ev	7.5345
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	7.331614393645873
OPENEYE_Name	(3~{S},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-4~{a}-hydroxy-9-methoxy-3-methyl-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILES	c1cc(c2c3c1CC4C5(C3(CC[NH+]4C)C(O2)C(=O)CC5)O)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@]4(O)CCC1=O)C
InChI	1/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/fC18H22NO4/h19H/q+1
InChI_3D	1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m1/s1
AuxInfo	1/1/N:17,18,1,2,9,10,11,12,8,3,7,6,14,4,5,13,15,16,19,20,22,23,21/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s8;s4s11s13;s10s14s15;;;s12s14s17;d7;s5s13;s16;s6s18;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s22;s19;/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;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.6711,-4.9077,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;.834,-2.5336,0;-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;1.2653,-2.7871,0;4.0576,-4.5905,0;3.9884,-5.2942,0;3.2847,-5.225,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;.4035,-2.2792,0;2.8865,-3.1757,0;
Duplicates	DB00497_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00497_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00497_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00497_p7.sdf