CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09209_p0 (8862)

Formula C₂₃H₃₀N₂O₄

MW 398.5

InChIKey GPFAJKDEDBRFOS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.0793

PSA 54.4

MR 116.557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.48385

PM7_Total_Energy_ev -4781.54852

PM7_Electronic_Energy_ev -43835.47581

PM7_Dipole_Debye 4.06475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.203

PM7_LUMO_Energy_ev 0.387

PM7_COSMO_Area_square_ang 392.6

PM7_COSMO_Volue_cubic_ang 474.94

PM7_Electron_Affinity_ev -0.387

PM7_Ionization_Energy_ev 8.203

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -3.908

PM7_Electronigativity_ev 3.908

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 1.7779352735739231

OPENEYE_Name (3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-methyl-9-(2-morpholinoethoxy)-2,4,4~{a},7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

SMILES c1cc(c2c3c1CC4C5C3(CCN4C)C(O2)C(C=C5)O)OCCN6CCOCC6

Canonical_SMILES CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)OCCN1CCOCC1

InChI 1/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3

InChI_3D 1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1

AuxInfo 1/0/N:21,1,7,8,2,10,11,12,13,22,14,15,23,9,3,16,18,17,6,4,5,19,20,25,24,28,27,29,26/E:(8,9)(11,12)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;;;s12;s13;s7;s8;s9s16;s17;s4s10s16s19;;;s22;s12s13s22;s11s18s21;s5s19;s14s15;s17;s6s23;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s23;s23;s28;/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;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;-4.3816,-2.4264,0;-5.2213,-.9082,0;-5.2612,-2.9129,0;-6.1009,-1.3947,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.5607,-3.5661,0;-3.491,-.9425,0;-2.616,-.4585,0;-4.3661,-1.4265,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-6.1253,-2.3995,0;-1.2508,-5.4763,0;-1.7409,.0255,0;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;-3.8878,-2.3477,0;-4.2187,-2.8992,0;-5.5352,-.519,0;-4.8922,-.5318,0;-4.9461,-3.3012,0;-5.5881,-3.2913,0;-6.5951,-1.4705,0;-6.2623,-.9215,0;.8289,-3.0335,0;-1.4031,-4.4496,0;2.1314,-2.7973,0;-1.3825,-3.695,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-3.249,-1.38,0;-3.733,-.505,0;-2.858,-.021,0;-2.374,-.896,0;-1.743,-5.5641,0;

Duplicates DB09209_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09209_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09209_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09209_p0.sdf

Formula	C₂₃H₃₀N₂O₄
MW	398.5
InChIKey	GPFAJKDEDBRFOS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.0793
PSA	54.4
MR	116.557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.48385
PM7_Total_Energy_ev	-4781.54852
PM7_Electronic_Energy_ev	-43835.47581
PM7_Dipole_Debye	4.06475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.203
PM7_LUMO_Energy_ev	0.387
PM7_COSMO_Area_square_ang	392.6
PM7_COSMO_Volue_cubic_ang	474.94
PM7_Electron_Affinity_ev	-0.387
PM7_Ionization_Energy_ev	8.203
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-3.908
PM7_Electronigativity_ev	3.908
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	1.7779352735739231
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-methyl-9-(2-morpholinoethoxy)-2,4,4~{a},7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILES	c1cc(c2c3c1CC4C5C3(CCN4C)C(O2)C(C=C5)O)OCCN6CCOCC6
Canonical_SMILES	CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)OCCN1CCOCC1
InChI	1/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3
InChI_3D	1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1
AuxInfo	1/0/N:21,1,7,8,2,10,11,12,13,22,14,15,23,9,3,16,18,17,6,4,5,19,20,25,24,28,27,29,26/E:(8,9)(11,12)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;;;s12;s13;s7;s8;s9s16;s17;s4s10s16s19;;;s22;s12s13s22;s11s18s21;s5s19;s14s15;s17;s6s23;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s23;s23;s28;/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;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;-4.3816,-2.4264,0;-5.2213,-.9082,0;-5.2612,-2.9129,0;-6.1009,-1.3947,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.5607,-3.5661,0;-3.491,-.9425,0;-2.616,-.4585,0;-4.3661,-1.4265,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-6.1253,-2.3995,0;-1.2508,-5.4763,0;-1.7409,.0255,0;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;-3.8878,-2.3477,0;-4.2187,-2.8992,0;-5.5352,-.519,0;-4.8922,-.5318,0;-4.9461,-3.3012,0;-5.5881,-3.2913,0;-6.5951,-1.4705,0;-6.2623,-.9215,0;.8289,-3.0335,0;-1.4031,-4.4496,0;2.1314,-2.7973,0;-1.3825,-3.695,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-3.249,-1.38,0;-3.733,-.505,0;-2.858,-.021,0;-2.374,-.896,0;-1.743,-5.5641,0;
Duplicates	DB09209_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09209_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09209_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09209_p0.sdf