CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11809_p7 (9527)

Formula C₂₈H₄₀NO₅

MW 470.63

InChIKey XLCNVWUKICLURR-WRVASDALNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 80

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 5.0344

PSA 50.59

MR 133.546

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.51925

PM7_Total_Energy_ev -5633.3925

PM7_Electronic_Energy_ev -53131.65722

PM7_Dipole_Debye 35.40084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.835

PM7_LUMO_Energy_ev -4.283

PM7_COSMO_Area_square_ang 477.13

PM7_COSMO_Volue_cubic_ang 568.89

PM7_Electron_Affinity_ev 4.283

PM7_Ionization_Energy_ev 10.835

PM7_Energy_Gap_ev 6.552

PM7_Global_Hardness_ev 3.276

PM7_Global_Softness_ev 0.3052503052503053

PM7_Chemical_Potential_ev -7.559

PM7_Electronigativity_ev 7.559

PM7_Back_Donation_Energy_ev -0.819

PM7_Electrophilicity_ev 8.720769383394384

OPENEYE_Name 4-[2-(4-dispiro[BLAH]ylphenoxy)ethyl]morpholin-4-ium

SMILES c1cc(ccc1C2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3)OCC[NH+]7CCOCC7

Canonical_SMILES O1CC[NH+](CC1)CCOc1ccc(cc1)[C@@H]1CC[C@@]2(CC1)OO[C@@]1(O2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2/p+1/fC28H40NO5/h29H/q+1

InChI_3D 1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2/p+1/t20-,21+,23-,24-,25+,27+,28-

AuxInfo 1/1/N:1,2,3,4,7,8,9,10,16,17,27,18,19,28,11,12,13,14,15,21,22,5,20,23,24,6,25,26,29,30,34,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17,18,19)(20,21)(24,25)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;;;;;;;s16;s17;s5s7s8;s11s12s13;s11s14s15;s12s14;s13s15;s9s10;s23s24;;s27;s16s17s27;s18s19;s25s26;s25;s26s32;s6s28;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s27;s27;s28;s28;s29;/rC:1.5985,-5.4355,0;3.2283,-6.0305,0;1.9432,-4.4913,0;3.573,-5.0863,0;2.2428,-6.2004,0;2.9322,-4.3119,0;2.6273,-8.0188,0;.9992,-8.6097,0;2.9684,-8.9589,0;1.3403,-9.5497,0;6.3051,-8.4068,0;4.9144,-9.8441,0;5.968,-5.1691,0;7.8997,-7.2506,0;6.172,-7.1281,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.6427,-7.8442,0;5.6098,-9.1254,0;7.0005,-7.6881,0;4.2191,-10.5628,0;6.2427,-6.1306,0;2.3249,-9.7243,0;3.3198,-11.0003,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;.8675,1.5129,0;3.2859,-10.0008,0;1.7649,-10.5528,0;2.3798,-11.3414,0;3.2752,-3.3725,0;1.1062,-5.5226,0;3.5488,-6.4143,0;1.6211,-4.1089,0;4.0658,-5.0014,0;3.1198,-7.9325,0;2.6278,-7.5188,0;.6781,-8.2263,0;.5659,-8.8592,0;3.2895,-9.3422,0;3.4017,-8.7093,0;.8478,-9.636,0;1.3398,-10.0497,0;6.6645,-8.7544,0;5.9458,-8.0591,0;5.2738,-10.1918,0;4.5551,-9.4964,0;5.4872,-5.3064,0;6.4488,-5.0317,0;8.037,-7.7314,0;8.397,-7.1988,0;5.687,-7.0067,0;5.9682,-7.5847,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.2099,-7.5938,0;5.2504,-8.7778,0;7.294,-8.0929,0;3.9256,-10.158,0;5.7454,-6.1824,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;.5465,-.8808,0;

Duplicates DB11809_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11809_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11809_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11809_p7.sdf

Formula	C₂₈H₄₀NO₅
MW	470.63
InChIKey	XLCNVWUKICLURR-WRVASDALNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	80
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	5.0344
PSA	50.59
MR	133.546
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.51925
PM7_Total_Energy_ev	-5633.3925
PM7_Electronic_Energy_ev	-53131.65722
PM7_Dipole_Debye	35.40084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.835
PM7_LUMO_Energy_ev	-4.283
PM7_COSMO_Area_square_ang	477.13
PM7_COSMO_Volue_cubic_ang	568.89
PM7_Electron_Affinity_ev	4.283
PM7_Ionization_Energy_ev	10.835
PM7_Energy_Gap_ev	6.552
PM7_Global_Hardness_ev	3.276
PM7_Global_Softness_ev	0.3052503052503053
PM7_Chemical_Potential_ev	-7.559
PM7_Electronigativity_ev	7.559
PM7_Back_Donation_Energy_ev	-0.819
PM7_Electrophilicity_ev	8.720769383394384
OPENEYE_Name	4-[2-(4-dispiro[BLAH]ylphenoxy)ethyl]morpholin-4-ium
SMILES	c1cc(ccc1C2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3)OCC[NH+]7CCOCC7
Canonical_SMILES	O1CC[NH+](CC1)CCOc1ccc(cc1)[C@@H]1CC[C@@]2(CC1)OO[C@@]1(O2)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2/p+1/fC28H40NO5/h29H/q+1
InChI_3D	1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2/p+1/t20-,21+,23-,24-,25+,27+,28-
AuxInfo	1/1/N:1,2,3,4,7,8,9,10,16,17,27,18,19,28,11,12,13,14,15,21,22,5,20,23,24,6,25,26,29,30,34,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17,18,19)(20,21)(24,25)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;;;;;;;s16;s17;s5s7s8;s11s12s13;s11s14s15;s12s14;s13s15;s9s10;s23s24;;s27;s16s17s27;s18s19;s25s26;s25;s26s32;s6s28;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s27;s27;s28;s28;s29;/rC:1.5985,-5.4355,0;3.2283,-6.0305,0;1.9432,-4.4913,0;3.573,-5.0863,0;2.2428,-6.2004,0;2.9322,-4.3119,0;2.6273,-8.0188,0;.9992,-8.6097,0;2.9684,-8.9589,0;1.3403,-9.5497,0;6.3051,-8.4068,0;4.9144,-9.8441,0;5.968,-5.1691,0;7.8997,-7.2506,0;6.172,-7.1281,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.6427,-7.8442,0;5.6098,-9.1254,0;7.0005,-7.6881,0;4.2191,-10.5628,0;6.2427,-6.1306,0;2.3249,-9.7243,0;3.3198,-11.0003,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;.8675,1.5129,0;3.2859,-10.0008,0;1.7649,-10.5528,0;2.3798,-11.3414,0;3.2752,-3.3725,0;1.1062,-5.5226,0;3.5488,-6.4143,0;1.6211,-4.1089,0;4.0658,-5.0014,0;3.1198,-7.9325,0;2.6278,-7.5188,0;.6781,-8.2263,0;.5659,-8.8592,0;3.2895,-9.3422,0;3.4017,-8.7093,0;.8478,-9.636,0;1.3398,-10.0497,0;6.6645,-8.7544,0;5.9458,-8.0591,0;5.2738,-10.1918,0;4.5551,-9.4964,0;5.4872,-5.3064,0;6.4488,-5.0317,0;8.037,-7.7314,0;8.397,-7.1988,0;5.687,-7.0067,0;5.9682,-7.5847,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.2099,-7.5938,0;5.2504,-8.7778,0;7.294,-8.0929,0;3.9256,-10.158,0;5.7454,-6.1824,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;.5465,-.8808,0;
Duplicates	DB11809_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11809_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11809_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11809_p7.sdf