CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14146_p0 (11836)

Formula C₃₁H₄₉NO₁₀

MW 595.73

InChIKey RQHILGKAOIGUHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 21

Unbranched_Chain 20

Chiral_Centers 5

ONatoms 11

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.04

logP 1.5316

PSA 106.54

MR 157.338

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.90876

PM7_Total_Energy_ev -7604.93151

PM7_Electronic_Energy_ev -89501.34777

PM7_Dipole_Debye 3.58368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.936

PM7_LUMO_Energy_ev 0.673

PM7_COSMO_Area_square_ang 516.53

PM7_COSMO_Volue_cubic_ang 743.06

PM7_Electron_Affinity_ev -0.673

PM7_Ionization_Energy_ev 7.936

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -3.6315

PM7_Electronigativity_ev 3.6315

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 1.531861104657916

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

SMILES c1cc(c2c3c1CC4C5(C3(CCN4C)C(O2)C(CC5)OCCOCCOCCOCCOCCOCCOC)O)OC

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

InChI 1/C31H49NO10/c1-32-9-8-30-27-23-4-5-24(35-3)28(27)42-29(30)25(6-7-31(30,33)26(32)22-23)41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-34-2/h4-5,25-26,29,33H,6-22H2,1-3H3

InChI_3D 1S/C31H49NO10/c1-32-9-8-30-27-23-4-5-24(35-3)28(27)42-29(30)25(6-7-31(30,33)26(32)22-23)41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-34-2/h4-5,25-26,29,33H,6-22H2,1-3H3/t25-,26+,29-,30-,31+/m0/s1

AuxInfo 1/0/N:17,19,18,1,2,8,9,10,11,21,23,25,27,29,31,30,28,26,24,22,20,7,3,6,14,12,4,5,13,15,16,32,34,37,35,39,41,42,40,38,36,33/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;s7;;s8s13;s4s10s13;s9s12s15;;;;;;s20;s21;;;s24;s25;;;s28;s29;s11s12s17;s5s13;s16;s6s18;s14s20;s19s21;s22s24;s23s25;s26s28;s27s29;s30s31;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;/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;3.5607,-3.5661,0;-2.616,-.4585,0;13.7999,-13.8452,0;-1.8461,-7.1219,0;11.9192,-13.1648,0;-2.1862,-8.0623,0;10.9789,-12.8246,0;-.3055,-8.7426,0;9.0981,-12.1443,0;.6349,-9.0828,0;8.1578,-11.8041,0;2.5156,-9.7631,0;6.277,-11.1238,0;3.4559,-10.1033,0;5.3367,-10.7836,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;.834,-2.5336,0;-1.7409,.0255,0;-1.5059,-6.1815,0;12.8596,-13.505,0;-1.2459,-8.4024,0;10.0385,-12.4845,0;1.5752,-9.4229,0;7.2174,-11.464,0;4.3963,-10.4435,0;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;2.1314,-2.7973,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;13.97,-13.375,0;13.6299,-14.3153,0;14.2701,-14.0152,0;-2.3162,-6.9518,0;-1.3759,-7.292,0;12.0893,-12.6946,0;11.7491,-13.635,0;-2.6564,-7.8922,0;-2.3563,-8.5324,0;10.8088,-13.2948,0;11.1489,-12.3545,0;-.4756,-9.2128,0;-.1354,-8.2724,0;9.2682,-11.6741,0;8.928,-12.6145,0;.8049,-8.6126,0;.4648,-9.553,0;7.9877,-12.2743,0;8.3279,-11.334,0;2.3455,-10.2333,0;2.6857,-9.2929,0;6.4471,-10.6536,0;6.107,-11.594,0;3.626,-9.6331,0;3.2859,-10.5735,0;5.1666,-11.2538,0;5.5068,-10.3134,0;.4035,-2.2792,0;

Duplicates DB14146_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14146_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14146_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14146_p0.sdf

Formula	C₃₁H₄₉NO₁₀
MW	595.73
InChIKey	RQHILGKAOIGUHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	21
Unbranched_Chain	20
Chiral_Centers	5
ONatoms	11
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.04
logP	1.5316
PSA	106.54
MR	157.338
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.90876
PM7_Total_Energy_ev	-7604.93151
PM7_Electronic_Energy_ev	-89501.34777
PM7_Dipole_Debye	3.58368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.936
PM7_LUMO_Energy_ev	0.673
PM7_COSMO_Area_square_ang	516.53
PM7_COSMO_Volue_cubic_ang	743.06
PM7_Electron_Affinity_ev	-0.673
PM7_Ionization_Energy_ev	7.936
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-3.6315
PM7_Electronigativity_ev	3.6315
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	1.531861104657916
OPENEYE_Name	(3~{S},4~{R},4~{a}~{S},7~{S},7~{a}~{R},12~{b}~{S})-9-methoxy-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4~{a}-ol
SMILES	c1cc(c2c3c1CC4C5(C3(CCN4C)C(O2)C(CC5)OCCOCCOCCOCCOCCOCCOC)O)OC
Canonical_SMILES	COCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC)O
InChI	1/C31H49NO10/c1-32-9-8-30-27-23-4-5-24(35-3)28(27)42-29(30)25(6-7-31(30,33)26(32)22-23)41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-34-2/h4-5,25-26,29,33H,6-22H2,1-3H3
InChI_3D	1S/C31H49NO10/c1-32-9-8-30-27-23-4-5-24(35-3)28(27)42-29(30)25(6-7-31(30,33)26(32)22-23)41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-34-2/h4-5,25-26,29,33H,6-22H2,1-3H3/t25-,26+,29-,30-,31+/m0/s1
AuxInfo	1/0/N:17,19,18,1,2,8,9,10,11,21,23,25,27,29,31,30,28,26,24,22,20,7,3,6,14,12,4,5,13,15,16,32,34,37,35,39,41,42,40,38,36,33/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;s7;;s8s13;s4s10s13;s9s12s15;;;;;;s20;s21;;;s24;s25;;;s28;s29;s11s12s17;s5s13;s16;s6s18;s14s20;s19s21;s22s24;s23s25;s26s28;s27s29;s30s31;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;/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;3.5607,-3.5661,0;-2.616,-.4585,0;13.7999,-13.8452,0;-1.8461,-7.1219,0;11.9192,-13.1648,0;-2.1862,-8.0623,0;10.9789,-12.8246,0;-.3055,-8.7426,0;9.0981,-12.1443,0;.6349,-9.0828,0;8.1578,-11.8041,0;2.5156,-9.7631,0;6.277,-11.1238,0;3.4559,-10.1033,0;5.3367,-10.7836,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;.834,-2.5336,0;-1.7409,.0255,0;-1.5059,-6.1815,0;12.8596,-13.505,0;-1.2459,-8.4024,0;10.0385,-12.4845,0;1.5752,-9.4229,0;7.2174,-11.464,0;4.3963,-10.4435,0;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;2.1314,-2.7973,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;13.97,-13.375,0;13.6299,-14.3153,0;14.2701,-14.0152,0;-2.3162,-6.9518,0;-1.3759,-7.292,0;12.0893,-12.6946,0;11.7491,-13.635,0;-2.6564,-7.8922,0;-2.3563,-8.5324,0;10.8088,-13.2948,0;11.1489,-12.3545,0;-.4756,-9.2128,0;-.1354,-8.2724,0;9.2682,-11.6741,0;8.928,-12.6145,0;.8049,-8.6126,0;.4648,-9.553,0;7.9877,-12.2743,0;8.3279,-11.334,0;2.3455,-10.2333,0;2.6857,-9.2929,0;6.4471,-10.6536,0;6.107,-11.594,0;3.626,-9.6331,0;3.2859,-10.5735,0;5.1666,-11.2538,0;5.5068,-10.3134,0;.4035,-2.2792,0;
Duplicates	DB14146_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14146_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14146_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14146_p0.sdf