CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12212_p0 (9957)

Formula C₂₅H₃₉N₃O₈

MW 509.6

InChIKey WMDSZGFJQKSLLH-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.03

logP 1.4047

PSA 127.82

MR 134.134

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.99271

PM7_Total_Energy_ev -6518.06356

PM7_Electronic_Energy_ev -62910.62388

PM7_Dipole_Debye 8.35079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev 0.488

PM7_COSMO_Area_square_ang 494.51

PM7_COSMO_Volue_cubic_ang 644.7

PM7_Electron_Affinity_ev -0.488

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 9.031

PM7_Global_Hardness_ev 4.5155

PM7_Global_Softness_ev 0.22145941756173182

PM7_Chemical_Potential_ev -4.0275

PM7_Electronigativity_ev 4.0275

PM7_Back_Donation_Energy_ev -1.128875

PM7_Electrophilicity_ev 1.7961196157679105

OPENEYE_Name [(4~{S})-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2~{S})-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate

SMILES c1cc(ccc1CCC(=O)OCC2COC(O2)(C)C)OCC(CNCCNC(=O)N3CCOCC3)O

Canonical_SMILES O[C@H](COc1ccc(cc1)CCC(=O)OC[C@@H]1COC(O1)(C)C)CNCCNC(=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)/f/h27H

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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.4133,-7.2281,0;-1.4133,-8.9631,0;-.4081,-7.2281,0;-.4081,-8.9631,0;-1.9108,-8.0956,0;.0996,-8.0956,0;-4.9108,-8.0956,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-8.3882,-7.4414,0;-7.4108,-7.2296,0;-8.2226,-5.8281,0;-7.3513,-4.3104,0;-9.0334,-5.2428,0;-2.9108,-8.0956,0;-3.9108,-8.0956,0;-6.4108,-7.2296,0;1.7335,-2.9975,0;1.7335,-3.9975,0;2.5996,-5.4975,0;1.5996,-7.2295,0;2.0996,-6.3635,0;.8675,-.4975,0;1.7335,-1.9975,0;1.7335,-4.9975,0;-5.4108,-8.9616,0;.0015,-1.9975,0;.8675,1.5129,0;-8.8901,-6.5749,0;-7.3043,-6.235,0;2.9656,-6.8635,0;1.0996,-8.0956,0;-5.4108,-7.2296,0;-1.664,-6.7954,0;-1.664,-9.3957,0;-.1594,-6.7943,0;-.1594,-9.3968,0;-.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;-8.8445,-7.6458,0;-8.2322,-7.9165,0;-7.3576,-7.7267,0;-6.9176,-4.5594,0;-7.7849,-4.0615,0;-7.1023,-3.8768,0;-8.7408,-4.8374,0;-9.3261,-5.6482,0;-9.4388,-4.9501,0;-2.9108,-7.5956,0;-2.9108,-8.5956,0;-3.9108,-8.5956,0;-3.9108,-7.5956,0;-6.4108,-7.7296,0;-6.4108,-6.7296,0;1.2335,-2.9975,0;2.2335,-2.9975,0;2.2335,-3.9975,0;1.2335,-3.9975,0;3.0326,-5.7475,0;2.8496,-5.0645,0;2.0326,-7.4795,0;1.1665,-6.9795,0;1.6665,-6.1135,0;2.1665,-1.7475,0;1.3005,-5.2475,0;3.3986,-6.6135,0;

Duplicates DB12212_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12212_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12212_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12212_p0.sdf

Formula	C₂₅H₃₉N₃O₈
MW	509.6
InChIKey	WMDSZGFJQKSLLH-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.03
logP	1.4047
PSA	127.82
MR	134.134
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.99271
PM7_Total_Energy_ev	-6518.06356
PM7_Electronic_Energy_ev	-62910.62388
PM7_Dipole_Debye	8.35079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	0.488
PM7_COSMO_Area_square_ang	494.51
PM7_COSMO_Volue_cubic_ang	644.7
PM7_Electron_Affinity_ev	-0.488
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	9.031
PM7_Global_Hardness_ev	4.5155
PM7_Global_Softness_ev	0.22145941756173182
PM7_Chemical_Potential_ev	-4.0275
PM7_Electronigativity_ev	4.0275
PM7_Back_Donation_Energy_ev	-1.128875
PM7_Electrophilicity_ev	1.7961196157679105
OPENEYE_Name	[(4~{S})-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2~{S})-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate
SMILES	c1cc(ccc1CCC(=O)OCC2COC(O2)(C)C)OCC(CNCCNC(=O)N3CCOCC3)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)CCC(=O)OC[C@@H]1COC(O1)(C)C)CNCCNC(=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)/f/h27H
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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.4133,-7.2281,0;-1.4133,-8.9631,0;-.4081,-7.2281,0;-.4081,-8.9631,0;-1.9108,-8.0956,0;.0996,-8.0956,0;-4.9108,-8.0956,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-8.3882,-7.4414,0;-7.4108,-7.2296,0;-8.2226,-5.8281,0;-7.3513,-4.3104,0;-9.0334,-5.2428,0;-2.9108,-8.0956,0;-3.9108,-8.0956,0;-6.4108,-7.2296,0;1.7335,-2.9975,0;1.7335,-3.9975,0;2.5996,-5.4975,0;1.5996,-7.2295,0;2.0996,-6.3635,0;.8675,-.4975,0;1.7335,-1.9975,0;1.7335,-4.9975,0;-5.4108,-8.9616,0;.0015,-1.9975,0;.8675,1.5129,0;-8.8901,-6.5749,0;-7.3043,-6.235,0;2.9656,-6.8635,0;1.0996,-8.0956,0;-5.4108,-7.2296,0;-1.664,-6.7954,0;-1.664,-9.3957,0;-.1594,-6.7943,0;-.1594,-9.3968,0;-.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;-8.8445,-7.6458,0;-8.2322,-7.9165,0;-7.3576,-7.7267,0;-6.9176,-4.5594,0;-7.7849,-4.0615,0;-7.1023,-3.8768,0;-8.7408,-4.8374,0;-9.3261,-5.6482,0;-9.4388,-4.9501,0;-2.9108,-7.5956,0;-2.9108,-8.5956,0;-3.9108,-8.5956,0;-3.9108,-7.5956,0;-6.4108,-7.7296,0;-6.4108,-6.7296,0;1.2335,-2.9975,0;2.2335,-2.9975,0;2.2335,-3.9975,0;1.2335,-3.9975,0;3.0326,-5.7475,0;2.8496,-5.0645,0;2.0326,-7.4795,0;1.1665,-6.9795,0;1.6665,-6.1135,0;2.1665,-1.7475,0;1.3005,-5.2475,0;3.3986,-6.6135,0;
Duplicates	DB12212_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12212_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12212_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12212_p0.sdf