CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11809_p0 (9526)

Formula C₂₈H₃₉NO₅

MW 469.62

InChIKey XLCNVWUKICLURR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 79

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 4.8202

PSA 49.39

MR 132.583

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.81094

PM7_Total_Energy_ev -5626.41664

PM7_Electronic_Energy_ev -52667.44464

PM7_Dipole_Debye 1.47853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev 0.183

PM7_COSMO_Area_square_ang 474.95

PM7_COSMO_Volue_cubic_ang 564.84

PM7_Electron_Affinity_ev -0.183

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -4.326

PM7_Electronigativity_ev 4.326

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 2.0752135728542913

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

SMILES c1cc(ccc1C2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3)OCCN7CCOCC7

Canonical_SMILES O1CCN(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

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/t20-,21+,23-,24-,25+,27+,28-

AuxInfo 1/0/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)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7425,-4.0027,0;-.875,-5.5052,0;-.872,-3.5001,0;-.0045,-5.0026,0;-1.7396,-5.0027,0;.0015,-3.9975,0;-2.6123,-6.6437,0;-4.2399,-6.0514,0;-2.9544,-7.5834,0;-4.582,-6.991,0;-.0418,-9.3025,0;-2.0308,-9.5115,0;1.7785,-6.6038,0;1.923,-9.4399,0;.6771,-8.2367,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.2551,-5.8777,0;-1.0363,-9.407,0;.9528,-9.1979,0;-3.0253,-9.6161,0;1.3718,-7.5173,0;-3.9392,-7.7571,0;-3.9956,-9.3741,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,1.5129,0;-3.38,-8.5861,0;-4.9004,-8.0327,0;-4.9353,-9.0321,0;.8675,-3.4975,0;-2.1759,-3.7533,0;-.8757,-6.0052,0;-.8734,-3.0001,0;.4278,-5.2539,0;-2.1793,-6.8937,0;-2.2909,-6.2607,0;-4.2399,-5.5514,0;-4.7323,-5.9645,0;-2.9544,-8.0834,0;-2.462,-7.6703,0;-5.015,-6.741,0;-4.9033,-7.3741,0;.0105,-9.7997,0;-.094,-8.8052,0;-1.9785,-10.0088,0;-2.0831,-9.0143,0;1.3217,-6.4004,0;2.2353,-6.8072,0;1.7197,-9.8966,0;2.3376,-9.7195,0;.3832,-7.8322,0;.2277,-8.4559,0;-.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;-3.4261,-5.4079,0;-1.0886,-8.9097,0;.9179,-9.6967,0;-2.9905,-9.1173,0;.9573,-7.2377,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;

Duplicates DB11809_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11809_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11809_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11809_p0.sdf

Formula	C₂₈H₃₉NO₅
MW	469.62
InChIKey	XLCNVWUKICLURR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	79
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	4.8202
PSA	49.39
MR	132.583
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.81094
PM7_Total_Energy_ev	-5626.41664
PM7_Electronic_Energy_ev	-52667.44464
PM7_Dipole_Debye	1.47853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	0.183
PM7_COSMO_Area_square_ang	474.95
PM7_COSMO_Volue_cubic_ang	564.84
PM7_Electron_Affinity_ev	-0.183
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-4.326
PM7_Electronigativity_ev	4.326
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	2.0752135728542913
OPENEYE_Name	4-[2-(4-dispiro[BLAH]ylphenoxy)ethyl]morpholine
SMILES	c1cc(ccc1C2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3)OCCN7CCOCC7
Canonical_SMILES	O1CCN(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
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/t20-,21+,23-,24-,25+,27+,28-
AuxInfo	1/0/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)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7425,-4.0027,0;-.875,-5.5052,0;-.872,-3.5001,0;-.0045,-5.0026,0;-1.7396,-5.0027,0;.0015,-3.9975,0;-2.6123,-6.6437,0;-4.2399,-6.0514,0;-2.9544,-7.5834,0;-4.582,-6.991,0;-.0418,-9.3025,0;-2.0308,-9.5115,0;1.7785,-6.6038,0;1.923,-9.4399,0;.6771,-8.2367,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.2551,-5.8777,0;-1.0363,-9.407,0;.9528,-9.1979,0;-3.0253,-9.6161,0;1.3718,-7.5173,0;-3.9392,-7.7571,0;-3.9956,-9.3741,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,1.5129,0;-3.38,-8.5861,0;-4.9004,-8.0327,0;-4.9353,-9.0321,0;.8675,-3.4975,0;-2.1759,-3.7533,0;-.8757,-6.0052,0;-.8734,-3.0001,0;.4278,-5.2539,0;-2.1793,-6.8937,0;-2.2909,-6.2607,0;-4.2399,-5.5514,0;-4.7323,-5.9645,0;-2.9544,-8.0834,0;-2.462,-7.6703,0;-5.015,-6.741,0;-4.9033,-7.3741,0;.0105,-9.7997,0;-.094,-8.8052,0;-1.9785,-10.0088,0;-2.0831,-9.0143,0;1.3217,-6.4004,0;2.2353,-6.8072,0;1.7197,-9.8966,0;2.3376,-9.7195,0;.3832,-7.8322,0;.2277,-8.4559,0;-.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;-3.4261,-5.4079,0;-1.0886,-8.9097,0;.9179,-9.6967,0;-2.9905,-9.1173,0;.9573,-7.2377,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;
Duplicates	DB11809_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11809_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11809_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11809_p0.sdf