CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13825_s0_p0 (11629)

Formula C₂₀H₂₉NO₄

MW 347.45

InChIKey RDEOYUSTRWNWLX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.3267

PSA 48

MR 99.82

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.24319

PM7_Total_Energy_ev -4215.2716

PM7_Electronic_Energy_ev -36035.11123

PM7_Dipole_Debye 0.84831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -0.064

PM7_COSMO_Area_square_ang 357.44

PM7_COSMO_Volue_cubic_ang 447.72

PM7_Electron_Affinity_ev 0.064

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 2.2642155074440278

OPENEYE_Name [(1~{S})-1-methyl-3-morpholino-propyl] 4-phenyltetrahydropyran-4-carboxylate

SMILES c1ccc(cc1)C2(CCOCC2)C(=O)OC(C)CCN3CCOCC3

Canonical_SMILES C[C@H](OC(=O)C1(CCOCC1)c1ccccc1)CCN1CCOCC1

InChI 1/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3

InChI_3D 1S/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,5,18,8,9,19,10,11,12,13,14,15,20,6,7,16,21,22,23,24,25/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)/rA:54cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s9;s10;s11;s6s7s8s9;;;s18;s17s18;s10s11s19;d7;s12s13;s14s15;s7s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-1.7223,-8.0655,0;-.9557,-7.4235,0;-2.6637,-7.728,0;-1.1321,-6.4339,0;-2.8402,-6.7385,0;-2.0753,-6.0864,0;-.6325,-4.3635,0;-2.2069,-3.379,0;-3.3209,-4.7092,0;;1.735,0,0;-2.9776,-2.7336,0;-4.0915,-4.0638,0;0,1.0052,0;1.735,1.0052,0;-2.3825,-4.3635,0;1.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-.4975,0;-.1325,-5.2296,0;-3.9238,-3.0728,0;.8675,1.5129,0;-.1325,-3.4975,0;-1.6346,-8.5578,0;-.4857,-7.5942,0;-3.0456,-8.0507,0;-.7488,-6.1129,0;-3.3109,-6.5697,0;-1.7373,-3.5505,0;-1.9569,-2.946,0;-3.7033,-5.0313,0;-3.0696,-5.1415,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-2.5942,-2.4126,0;-3.2263,-2.2999,0;-4.5622,-3.8951,0;-4.3403,-4.4976,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.8675,-2.9975,0;1.8675,-3.9975,0;2.3675,-3.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;.8675,-3.9975,0;

Duplicates DB13825_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13825_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13825_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13825_s0_p0.sdf

Formula	C₂₀H₂₉NO₄
MW	347.45
InChIKey	RDEOYUSTRWNWLX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.3267
PSA	48
MR	99.82
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.24319
PM7_Total_Energy_ev	-4215.2716
PM7_Electronic_Energy_ev	-36035.11123
PM7_Dipole_Debye	0.84831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-0.064
PM7_COSMO_Area_square_ang	357.44
PM7_COSMO_Volue_cubic_ang	447.72
PM7_Electron_Affinity_ev	0.064
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	2.2642155074440278
OPENEYE_Name	[(1~{S})-1-methyl-3-morpholino-propyl] 4-phenyltetrahydropyran-4-carboxylate
SMILES	c1ccc(cc1)C2(CCOCC2)C(=O)OC(C)CCN3CCOCC3
Canonical_SMILES	C[C@H](OC(=O)C1(CCOCC1)c1ccccc1)CCN1CCOCC1
InChI	1/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3
InChI_3D	1S/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,5,18,8,9,19,10,11,12,13,14,15,20,6,7,16,21,22,23,24,25/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)/rA:54cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s9;s10;s11;s6s7s8s9;;;s18;s17s18;s10s11s19;d7;s12s13;s14s15;s7s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-1.7223,-8.0655,0;-.9557,-7.4235,0;-2.6637,-7.728,0;-1.1321,-6.4339,0;-2.8402,-6.7385,0;-2.0753,-6.0864,0;-.6325,-4.3635,0;-2.2069,-3.379,0;-3.3209,-4.7092,0;;1.735,0,0;-2.9776,-2.7336,0;-4.0915,-4.0638,0;0,1.0052,0;1.735,1.0052,0;-2.3825,-4.3635,0;1.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-.4975,0;-.1325,-5.2296,0;-3.9238,-3.0728,0;.8675,1.5129,0;-.1325,-3.4975,0;-1.6346,-8.5578,0;-.4857,-7.5942,0;-3.0456,-8.0507,0;-.7488,-6.1129,0;-3.3109,-6.5697,0;-1.7373,-3.5505,0;-1.9569,-2.946,0;-3.7033,-5.0313,0;-3.0696,-5.1415,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-2.5942,-2.4126,0;-3.2263,-2.2999,0;-4.5622,-3.8951,0;-4.3403,-4.4976,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.8675,-2.9975,0;1.8675,-3.9975,0;2.3675,-3.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;.8675,-3.9975,0;
Duplicates	DB13825_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13825_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13825_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13825_s0_p0.sdf