CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01452_p7 (1631)

Formula C₂₁H₂₄NO₅

MW 370.42

InChIKey GVGLGOZIDCSQPN-LUSCYCKPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.1407

PSA 66.27

MR 102.447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.69384

PM7_Total_Energy_ev -4558.98973

PM7_Electronic_Energy_ev -40690.96417

PM7_Dipole_Debye 16.12392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.764

PM7_LUMO_Energy_ev -3.727

PM7_COSMO_Area_square_ang 340.29

PM7_COSMO_Volue_cubic_ang 436.54

PM7_Electron_Affinity_ev 3.727

PM7_Ionization_Energy_ev 11.764

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -7.7455

PM7_Electronigativity_ev 7.7455

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 7.4645726328231925

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

SMILES c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(C=C5)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1OC(=O)C

InChI 1/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/p+1/fC21H24NO5/h22H/q+1

InChI_3D 1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/p+1/t14-,15+,17-,20-,21-/m0/s1

AuxInfo 1/1/N:19,20,21,1,7,2,8,12,13,11,9,10,3,14,16,6,15,4,5,17,18,22,23,24,26,27,25/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;;s3;;s12;s7;s8;s11s14;s15;s4s12s14s17;s9;s10;;s13s16s21;d9;d10;s5s17;s6s9;s10s15;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;-2.616,-.4585,0;-3.2763,-5.0004,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;-3.4727,.0573,0;-2.9334,-5.9397,0;3.7006,-2.2272,0;2.5608,-3.5551,0;-2.6343,-1.4583,0;-4.2613,-4.8277,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-2.6343,-4.2337,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.0807,-5.0061,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-3.7306,-.371,0;-3.901,.3153,0;-3.2147,.4857,0;-3.4031,-6.1112,0;-2.4637,-5.7683,0;-2.7619,-6.4094,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;2.878,-3.9416,0;

Duplicates DB01452_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01452_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01452_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01452_p7.sdf

Formula	C₂₁H₂₄NO₅
MW	370.42
InChIKey	GVGLGOZIDCSQPN-LUSCYCKPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.1407
PSA	66.27
MR	102.447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.69384
PM7_Total_Energy_ev	-4558.98973
PM7_Electronic_Energy_ev	-40690.96417
PM7_Dipole_Debye	16.12392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.764
PM7_LUMO_Energy_ev	-3.727
PM7_COSMO_Area_square_ang	340.29
PM7_COSMO_Volue_cubic_ang	436.54
PM7_Electron_Affinity_ev	3.727
PM7_Ionization_Energy_ev	11.764
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-7.7455
PM7_Electronigativity_ev	7.7455
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	7.4645726328231925
OPENEYE_Name	[(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-7-acetoxy-3-methyl-1,2,3,4,4~{a},7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(C=C5)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1OC(=O)C
InChI	1/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/p+1/fC21H24NO5/h22H/q+1
InChI_3D	1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/p+1/t14-,15+,17-,20-,21-/m0/s1
AuxInfo	1/1/N:19,20,21,1,7,2,8,12,13,11,9,10,3,14,16,6,15,4,5,17,18,22,23,24,26,27,25/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;;s3;;s12;s7;s8;s11s14;s15;s4s12s14s17;s9;s10;;s13s16s21;d9;d10;s5s17;s6s9;s10s15;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;-2.616,-.4585,0;-3.2763,-5.0004,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;-3.4727,.0573,0;-2.9334,-5.9397,0;3.7006,-2.2272,0;2.5608,-3.5551,0;-2.6343,-1.4583,0;-4.2613,-4.8277,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-2.6343,-4.2337,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.0807,-5.0061,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-3.7306,-.371,0;-3.901,.3153,0;-3.2147,.4857,0;-3.4031,-6.1112,0;-2.4637,-5.7683,0;-2.7619,-6.4094,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;2.878,-3.9416,0;
Duplicates	DB01452_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01452_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01452_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01452_p7.sdf