CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12212_p7 (9958)

Formula C₂₅H₄₀N₃O₈

MW 510.61

InChIKey WMDSZGFJQKSLLH-SUZAXXLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.03

logP -0.0124

PSA 132.4

MR 135.392

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.17617

PM7_Total_Energy_ev -6525.45019

PM7_Electronic_Energy_ev -64015.1558

PM7_Dipole_Debye 16.45389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.569

PM7_LUMO_Energy_ev -3.581

PM7_COSMO_Area_square_ang 502.22

PM7_COSMO_Volue_cubic_ang 645.3

PM7_Electron_Affinity_ev 3.581

PM7_Ionization_Energy_ev 11.569

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -7.575

PM7_Electronigativity_ev 7.575

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 7.183353154732099

OPENEYE_Name [(2~{S})-3-[4-[3-[[(4~{S})-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-oxo-propyl]phenoxy]-2-hydroxy-propyl]-[2-(morpholine-4-carbonylamino)ethyl]ammonium

SMILES c1cc(ccc1CCC(=O)OCC2COC(O2)(C)C)OCC(C[NH2+]CCNC(=O)N3CCOCC3)O

Canonical_SMILES O[C@H](COc1ccc(cc1)CCC(=O)OC[C@@H]1COC(O1)(C)C)C[NH2+]CCNC(=O)N1CCOCC1

InChI 1/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/p+1/fC25H40N3O8/h26-27H/q+1

InChI_3D 1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/p+1/t20-,22+/m0/s1

AuxInfo 1/1/N:16,17,1,2,18,3,4,19,22,21,9,10,11,12,23,24,20,13,5,25,6,14,7,8,15,28,27,26,34,29,30,31,35,36,32,33/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9;s10;;s13;;s15;s15;s5;s7s18;s14;;s21;;;s23s24;s8s9s10;s8s21;s22s23;d7;d8;s11s12;s13s15;s14s15;s25;s6s24;s7s20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s28;/rC:2.6115,-9.5027,0;1.744,-11.0052,0;1.7409,-9.0001,0;.8734,-10.5026,0;2.6086,-10.5027,0;.8675,-9.4975,0;5.2066,-12.0027,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;7.9931,-13.4633,0;7.5882,-14.3777,0;9.1988,-14.548,0;9.9112,-16.1464,0;10.1496,-14.238,0;3.4746,-11.0027,0;4.3406,-11.5027,0;6.0727,-13.5027,0;.0015,-2.9975,0;.0015,-3.9975,0;.0015,-5.9975,0;.0015,-7.9975,0;.0015,-6.9975,0;.8675,-.4975,0;.0015,-1.9975,0;.0015,-4.9975,0;6.0727,-11.5027,0;1.7335,-1.9975,0;.8675,1.5129,0;8.989,-13.5686,0;8.3288,-15.05,0;-.9985,-6.9975,0;.0015,-8.9975,0;5.2066,-13.0027,0;3.0448,-9.2533,0;1.7447,-11.5052,0;1.7424,-8.5001,0;.4412,-10.7539,0;-.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;8.0969,-12.9742,0;7.5174,-13.3093,0;7.2935,-14.7816,0;9.4545,-16.35,0;10.3679,-15.9429,0;10.1148,-16.6031,0;10.3046,-14.7134,0;9.9946,-13.7626,0;10.6249,-14.083,0;3.2246,-11.4357,0;3.7246,-10.5697,0;4.5906,-11.0697,0;4.0906,-11.9357,0;6.3227,-13.0697,0;5.8227,-13.9357,0;.5015,-2.9975,0;-.4985,-2.9975,0;-.4985,-3.9975,0;.5015,-3.9975,0;.5015,-5.9975,0;-.4985,-5.9975,0;-.4985,-7.9975,0;.5015,-7.9975,0;.5015,-6.9975,0;-.4315,-1.7475,0;-.4985,-4.9975,0;-1.2485,-6.5645,0;.5015,-4.9975,0;

Duplicates DB12212_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12212_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12212_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12212_p7.sdf

Formula	C₂₅H₄₀N₃O₈
MW	510.61
InChIKey	WMDSZGFJQKSLLH-SUZAXXLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.03
logP	-0.0124
PSA	132.4
MR	135.392
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.17617
PM7_Total_Energy_ev	-6525.45019
PM7_Electronic_Energy_ev	-64015.1558
PM7_Dipole_Debye	16.45389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.569
PM7_LUMO_Energy_ev	-3.581
PM7_COSMO_Area_square_ang	502.22
PM7_COSMO_Volue_cubic_ang	645.3
PM7_Electron_Affinity_ev	3.581
PM7_Ionization_Energy_ev	11.569
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-7.575
PM7_Electronigativity_ev	7.575
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	7.183353154732099
OPENEYE_Name	[(2~{S})-3-[4-[3-[[(4~{S})-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-oxo-propyl]phenoxy]-2-hydroxy-propyl]-[2-(morpholine-4-carbonylamino)ethyl]ammonium
SMILES	c1cc(ccc1CCC(=O)OCC2COC(O2)(C)C)OCC(C[NH2+]CCNC(=O)N3CCOCC3)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)CCC(=O)OC[C@@H]1COC(O1)(C)C)C[NH2+]CCNC(=O)N1CCOCC1
InChI	1/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/p+1/fC25H40N3O8/h26-27H/q+1
InChI_3D	1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/p+1/t20-,22+/m0/s1
AuxInfo	1/1/N:16,17,1,2,18,3,4,19,22,21,9,10,11,12,23,24,20,13,5,25,6,14,7,8,15,28,27,26,34,29,30,31,35,36,32,33/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9;s10;;s13;;s15;s15;s5;s7s18;s14;;s21;;;s23s24;s8s9s10;s8s21;s22s23;d7;d8;s11s12;s13s15;s14s15;s25;s6s24;s7s20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s28;/rC:2.6115,-9.5027,0;1.744,-11.0052,0;1.7409,-9.0001,0;.8734,-10.5026,0;2.6086,-10.5027,0;.8675,-9.4975,0;5.2066,-12.0027,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;7.9931,-13.4633,0;7.5882,-14.3777,0;9.1988,-14.548,0;9.9112,-16.1464,0;10.1496,-14.238,0;3.4746,-11.0027,0;4.3406,-11.5027,0;6.0727,-13.5027,0;.0015,-2.9975,0;.0015,-3.9975,0;.0015,-5.9975,0;.0015,-7.9975,0;.0015,-6.9975,0;.8675,-.4975,0;.0015,-1.9975,0;.0015,-4.9975,0;6.0727,-11.5027,0;1.7335,-1.9975,0;.8675,1.5129,0;8.989,-13.5686,0;8.3288,-15.05,0;-.9985,-6.9975,0;.0015,-8.9975,0;5.2066,-13.0027,0;3.0448,-9.2533,0;1.7447,-11.5052,0;1.7424,-8.5001,0;.4412,-10.7539,0;-.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;8.0969,-12.9742,0;7.5174,-13.3093,0;7.2935,-14.7816,0;9.4545,-16.35,0;10.3679,-15.9429,0;10.1148,-16.6031,0;10.3046,-14.7134,0;9.9946,-13.7626,0;10.6249,-14.083,0;3.2246,-11.4357,0;3.7246,-10.5697,0;4.5906,-11.0697,0;4.0906,-11.9357,0;6.3227,-13.0697,0;5.8227,-13.9357,0;.5015,-2.9975,0;-.4985,-2.9975,0;-.4985,-3.9975,0;.5015,-3.9975,0;.5015,-5.9975,0;-.4985,-5.9975,0;-.4985,-7.9975,0;.5015,-7.9975,0;.5015,-6.9975,0;-.4315,-1.7475,0;-.4985,-4.9975,0;-1.2485,-6.5645,0;.5015,-4.9975,0;
Duplicates	DB12212_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12212_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12212_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12212_p7.sdf