CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00327_p7 (304)

Formula C₁₇H₂₀NO₃

MW 286.35

InChIKey WVLOADHCBXTIJK-SOJBYYBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.7824

PSA 50.97

MR 82.7457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.93158

PM7_Total_Energy_ev -3423.00129

PM7_Electronic_Energy_ev -27518.6133

PM7_Dipole_Debye 15.48027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.613

PM7_LUMO_Energy_ev -3.873

PM7_COSMO_Area_square_ang 275.01

PM7_COSMO_Volue_cubic_ang 333.69

PM7_Electron_Affinity_ev 3.873

PM7_Ionization_Energy_ev 11.613

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -7.743

PM7_Electronigativity_ev 7.743

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 7.746001162790698

OPENEYE_Name (3~{S},4~{R},4~{a}~{R},7~{a}~{R},12~{b}~{S})-9-hydroxy-3-methyl-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[NH+]4C)C(O2)C(=O)CC5)O

Canonical_SMILES O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1O

InChI 1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/p+1/fC17H20NO3/h18H/q+1

InChI_3D 1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1

AuxInfo 1/1/N:17,1,10,2,9,11,12,8,3,14,15,6,7,4,5,13,16,18,21,19,20/F:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s10;s8s14;s4s11s13s14;;s12s15s17;d7;s5s13;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s21;s18;/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;3.6711,-4.9077,0;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;4.0576,-4.5905,0;3.9884,-5.2942,0;3.2847,-5.225,0;-2.1784,-.2165,0;2.8865,-3.1757,0;

Duplicates DB00327_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00327_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00327_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00327_p7.sdf

Formula	C₁₇H₂₀NO₃
MW	286.35
InChIKey	WVLOADHCBXTIJK-SOJBYYBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.7824
PSA	50.97
MR	82.7457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.93158
PM7_Total_Energy_ev	-3423.00129
PM7_Electronic_Energy_ev	-27518.6133
PM7_Dipole_Debye	15.48027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.613
PM7_LUMO_Energy_ev	-3.873
PM7_COSMO_Area_square_ang	275.01
PM7_COSMO_Volue_cubic_ang	333.69
PM7_Electron_Affinity_ev	3.873
PM7_Ionization_Energy_ev	11.613
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-7.743
PM7_Electronigativity_ev	7.743
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	7.746001162790698
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{a}~{R},12~{b}~{S})-9-hydroxy-3-methyl-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[NH+]4C)C(O2)C(=O)CC5)O
Canonical_SMILES	O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1O
InChI	1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/p+1/fC17H20NO3/h18H/q+1
InChI_3D	1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1
AuxInfo	1/1/N:17,1,10,2,9,11,12,8,3,14,15,6,7,4,5,13,16,18,21,19,20/F:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s10;s8s14;s4s11s13s14;;s12s15s17;d7;s5s13;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s21;s18;/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;3.6711,-4.9077,0;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;4.0576,-4.5905,0;3.9884,-5.2942,0;3.2847,-5.225,0;-2.1784,-.2165,0;2.8865,-3.1757,0;
Duplicates	DB00327_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00327_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00327_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00327_p7.sdf