CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13825_s0_p7 (11630)

Formula C₂₀H₃₀NO₄

MW 348.46

InChIKey RDEOYUSTRWNWLX-IALRMBGANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.5409

PSA 49.2

MR 100.783

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.08777

PM7_Total_Energy_ev -4222.49742

PM7_Electronic_Energy_ev -36663.19801

PM7_Dipole_Debye 15.64176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.907

PM7_LUMO_Energy_ev -3.997

PM7_COSMO_Area_square_ang 353.77

PM7_COSMO_Volue_cubic_ang 444.99

PM7_Electron_Affinity_ev 3.997

PM7_Ionization_Energy_ev 11.907

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -7.952

PM7_Electronigativity_ev 7.952

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 7.994223008849557

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

SMILES c1ccc(cc1)C2(CCOCC2)C(=O)OC(C)CC[NH+]3CCOCC3

Canonical_SMILES C[C@H](OC(=O)C1(CCOCC1)c1ccccc1)CC[NH+]1CCOCC1

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/p+1/fC20H30NO4/h21H/q+1

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/p+1/t17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:8.1936,-5.2118,0;7.1936,-5.2118,0;8.6986,-4.3487,0;6.6935,-4.3399,0;8.1986,-3.4767,0;7.1935,-3.4679,0;4.9812,-3.0734,0;5.5562,-1.3077,0;7.2642,-1.6123,0;;1.735,0,0;5.7326,-.3181,0;7.4407,-.6227,0;0,1.0052,0;1.735,1.0052,0;6.3229,-1.9498,0;3.9172,-4.1392,0;2.6331,-2.6058,0;1.9911,-1.8392,0;3.2752,-3.3725,0;.8675,-.4975,0;5.1539,-4.0584,0;6.6758,.0294,0;.8675,1.5129,0;4.0418,-2.7305,0;8.4424,-5.6456,0;6.9429,-5.6445,0;9.1986,-4.3509,0;6.1935,-4.3399,0;8.4511,-3.0452,0;5.3062,-1.7407,0;5.0865,-1.1363,0;7.7642,-1.6138,0;7.3492,-2.1051,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;5.2326,-.3182,0;5.6448,.1741,0;7.6932,-.1912,0;7.9099,-.7956,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.5339,-4.4602,0;4.3006,-3.8181,0;4.2382,-4.5225,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8918,-3.6935,0;.5465,-.8808,0;

Duplicates DB13825_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13825_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13825_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13825_s0_p7.sdf

Formula	C₂₀H₃₀NO₄
MW	348.46
InChIKey	RDEOYUSTRWNWLX-IALRMBGANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.5409
PSA	49.2
MR	100.783
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.08777
PM7_Total_Energy_ev	-4222.49742
PM7_Electronic_Energy_ev	-36663.19801
PM7_Dipole_Debye	15.64176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.907
PM7_LUMO_Energy_ev	-3.997
PM7_COSMO_Area_square_ang	353.77
PM7_COSMO_Volue_cubic_ang	444.99
PM7_Electron_Affinity_ev	3.997
PM7_Ionization_Energy_ev	11.907
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-7.952
PM7_Electronigativity_ev	7.952
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	7.994223008849557
OPENEYE_Name	[(1~{S})-1-methyl-3-morpholin-4-ium-4-yl-propyl] 4-phenyltetrahydropyran-4-carboxylate
SMILES	c1ccc(cc1)C2(CCOCC2)C(=O)OC(C)CC[NH+]3CCOCC3
Canonical_SMILES	C[C@H](OC(=O)C1(CCOCC1)c1ccccc1)CC[NH+]1CCOCC1
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/p+1/fC20H30NO4/h21H/q+1
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/p+1/t17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:8.1936,-5.2118,0;7.1936,-5.2118,0;8.6986,-4.3487,0;6.6935,-4.3399,0;8.1986,-3.4767,0;7.1935,-3.4679,0;4.9812,-3.0734,0;5.5562,-1.3077,0;7.2642,-1.6123,0;;1.735,0,0;5.7326,-.3181,0;7.4407,-.6227,0;0,1.0052,0;1.735,1.0052,0;6.3229,-1.9498,0;3.9172,-4.1392,0;2.6331,-2.6058,0;1.9911,-1.8392,0;3.2752,-3.3725,0;.8675,-.4975,0;5.1539,-4.0584,0;6.6758,.0294,0;.8675,1.5129,0;4.0418,-2.7305,0;8.4424,-5.6456,0;6.9429,-5.6445,0;9.1986,-4.3509,0;6.1935,-4.3399,0;8.4511,-3.0452,0;5.3062,-1.7407,0;5.0865,-1.1363,0;7.7642,-1.6138,0;7.3492,-2.1051,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;5.2326,-.3182,0;5.6448,.1741,0;7.6932,-.1912,0;7.9099,-.7956,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.5339,-4.4602,0;4.3006,-3.8181,0;4.2382,-4.5225,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8918,-3.6935,0;.5465,-.8808,0;
Duplicates	DB13825_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13825_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13825_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13825_s0_p7.sdf