CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01512_p7 (1714)

Formula C₁₇H₂₂NO₄

MW 304.37

InChIKey AABLHGPVOULICI-SKKFEPNJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 0.6891

PSA 74.36

MR 84.9073

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.58425

PM7_Total_Energy_ev -3745.94745

PM7_Electronic_Energy_ev -31444.98564

PM7_Dipole_Debye 10.44322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.648

PM7_LUMO_Energy_ev -3.556

PM7_COSMO_Area_square_ang 275.29

PM7_COSMO_Volue_cubic_ang 347.97

PM7_Electron_Affinity_ev 3.556

PM7_Ionization_Energy_ev 11.648

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -7.602

PM7_Electronigativity_ev 7.602

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 7.1416712802768165

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

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

Canonical_SMILES O[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1O)O

InChI 1/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/p+1/fC17H22NO4/h18H/q+1

InChI_3D 1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/p+1/t11-,12+,15-,16-,17+/m0/s1

AuxInfo 1/1/N:17,1,2,8,9,10,11,7,3,6,14,12,4,5,13,15,16,18,20,21,22,19/F:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;s7;;s8s13;s4s10s13;s9s12s15;;s11s12s17;s5s13;s6;s14;s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s20;s21;s22;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;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.7006,-2.2272,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;.834,-2.5336,0;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;1.2653,-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;-2.1784,-.2165,0;-1.9981,-6.2693,0;.4035,-2.2792,0;2.878,-3.9416,0;

Duplicates DB01512_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01512_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01512_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01512_p7.sdf

Formula	C₁₇H₂₂NO₄
MW	304.37
InChIKey	AABLHGPVOULICI-SKKFEPNJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	0.6891
PSA	74.36
MR	84.9073
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.58425
PM7_Total_Energy_ev	-3745.94745
PM7_Electronic_Energy_ev	-31444.98564
PM7_Dipole_Debye	10.44322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.648
PM7_LUMO_Energy_ev	-3.556
PM7_COSMO_Area_square_ang	275.29
PM7_COSMO_Volue_cubic_ang	347.97
PM7_Electron_Affinity_ev	3.556
PM7_Ionization_Energy_ev	11.648
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-7.602
PM7_Electronigativity_ev	7.602
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	7.1416712802768165
OPENEYE_Name	(3~{S},4~{R},4~{a}~{S},7~{S},7~{a}~{R},12~{b}~{S})-3-methyl-2,3,4,5,6,7,7~{a},13-octahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a},7,9-triol
SMILES	c1cc(c2c3c1CC4C5(C3(CC[NH+]4C)C(O2)C(CC5)O)O)O
Canonical_SMILES	O[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1O)O
InChI	1/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/p+1/fC17H22NO4/h18H/q+1
InChI_3D	1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/p+1/t11-,12+,15-,16-,17+/m0/s1
AuxInfo	1/1/N:17,1,2,8,9,10,11,7,3,6,14,12,4,5,13,15,16,18,20,21,22,19/F:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;s7;;s8s13;s4s10s13;s9s12s15;;s11s12s17;s5s13;s6;s14;s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s20;s21;s22;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;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.7006,-2.2272,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;.834,-2.5336,0;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;1.2653,-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;-2.1784,-.2165,0;-1.9981,-6.2693,0;.4035,-2.2792,0;2.878,-3.9416,0;
Duplicates	DB01512_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01512_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01512_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01512_p7.sdf