CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04863_s0_p0 (5210)

Formula C₂₃H₂₅N₃O₆

MW 439.47

InChIKey PGCFXITVMNNKON-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.301

PSA 126.81

MR 120.753

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.4127

PM7_Total_Energy_ev -5492.44876

PM7_Electronic_Energy_ev -42329.82004

PM7_Dipole_Debye 7.23547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 469.14

PM7_COSMO_Volue_cubic_ang 512.84

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 3.0328914442326025

OPENEYE_Name methyl 2-[(3~{S},5~{S})-5-[[4-[4-(~{N}-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxo-pyrrolidin-3-yl]acetate

SMILES c1cc(ccc1c2ccc(cc2)OCC3CC(C(=O)N3)CC(=O)OC)C(=N)NC(=O)OC

Canonical_SMILES COC(=O)C[C@@H]1C[C@H](NC1=O)COc1ccc(cc1)c1ccc(cc1)C(=N)NC(=O)OC

InChI 1/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/f/h24-26H

InChI_3D 1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1

AuxInfo 1/1/N:20,21,1,2,5,6,3,4,7,8,17,22,23,9,10,11,18,19,12,15,14,13,16,24,25,26,28,27,29,31,32,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;s11;;;;s13s17;s17;;;s15s18;s19;w14;s13s19;s14s16;d13;d15;d16;s12s23;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:6.1982,4.1946,0;6.1963,2.4596,0;4.2013,2.4617,0;4.2032,4.1967,0;7.2034,4.1935,0;7.2015,2.4585,0;3.1961,2.4628,0;3.198,4.1978,0;5.6997,3.3276,0;4.6997,3.3287,0;7.7101,3.3255,0;2.6893,3.3308,0;-1.308,.9518,0;8.7101,3.3244,0;-3.6924,-.5671,0;10.2111,4.1889,0;;-1.0015,0,0;.3118,.9518,0;-5.3387,-.0289,0;11.712,5.0533,0;-2.7139,-.3609,0;1.1884,2.4664,0;9.2092,2.4579,0;-.5007,1.5426,0;9.2111,4.1899,0;-2.2592,1.2604,0;-4.0031,-1.5176,0;10.7101,3.3223,0;1.6893,3.3319,0;-4.3602,.1773,0;10.712,5.0544,0;5.948,4.6275,0;5.9452,2.0272,0;4.4515,2.0288,0;4.4542,4.6291,0;7.4525,4.627,0;7.4498,2.0245,0;2.9469,2.0293,0;2.9497,4.6318,0;.4889,-.1047,0;-.0527,-.4972,0;-.9497,-.4973,0;.7682,.7476,0;-5.4418,.4603,0;-5.2356,-.5182,0;-5.828,-.132,0;11.7125,5.5533,0;11.7114,4.5533,0;12.212,5.0528,0;-2.817,.1284,0;-2.6108,-.8501,0;.7557,2.7169,0;1.6212,2.216,0;9.7092,2.4573,0;-.5015,2.0426,0;8.9615,4.6232,0;

Duplicates DB04863_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04863_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04863_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04863_s0_p0.sdf

Formula	C₂₃H₂₅N₃O₆
MW	439.47
InChIKey	PGCFXITVMNNKON-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.301
PSA	126.81
MR	120.753
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.4127
PM7_Total_Energy_ev	-5492.44876
PM7_Electronic_Energy_ev	-42329.82004
PM7_Dipole_Debye	7.23547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	469.14
PM7_COSMO_Volue_cubic_ang	512.84
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	3.0328914442326025
OPENEYE_Name	methyl 2-[(3~{S},5~{S})-5-[[4-[4-(~{N}-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxo-pyrrolidin-3-yl]acetate
SMILES	c1cc(ccc1c2ccc(cc2)OCC3CC(C(=O)N3)CC(=O)OC)C(=N)NC(=O)OC
Canonical_SMILES	COC(=O)C[C@@H]1C[C@H](NC1=O)COc1ccc(cc1)c1ccc(cc1)C(=N)NC(=O)OC
InChI	1/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/f/h24-26H
InChI_3D	1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1
AuxInfo	1/1/N:20,21,1,2,5,6,3,4,7,8,17,22,23,9,10,11,18,19,12,15,14,13,16,24,25,26,28,27,29,31,32,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;s11;;;;s13s17;s17;;;s15s18;s19;w14;s13s19;s14s16;d13;d15;d16;s12s23;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:6.1982,4.1946,0;6.1963,2.4596,0;4.2013,2.4617,0;4.2032,4.1967,0;7.2034,4.1935,0;7.2015,2.4585,0;3.1961,2.4628,0;3.198,4.1978,0;5.6997,3.3276,0;4.6997,3.3287,0;7.7101,3.3255,0;2.6893,3.3308,0;-1.308,.9518,0;8.7101,3.3244,0;-3.6924,-.5671,0;10.2111,4.1889,0;;-1.0015,0,0;.3118,.9518,0;-5.3387,-.0289,0;11.712,5.0533,0;-2.7139,-.3609,0;1.1884,2.4664,0;9.2092,2.4579,0;-.5007,1.5426,0;9.2111,4.1899,0;-2.2592,1.2604,0;-4.0031,-1.5176,0;10.7101,3.3223,0;1.6893,3.3319,0;-4.3602,.1773,0;10.712,5.0544,0;5.948,4.6275,0;5.9452,2.0272,0;4.4515,2.0288,0;4.4542,4.6291,0;7.4525,4.627,0;7.4498,2.0245,0;2.9469,2.0293,0;2.9497,4.6318,0;.4889,-.1047,0;-.0527,-.4972,0;-.9497,-.4973,0;.7682,.7476,0;-5.4418,.4603,0;-5.2356,-.5182,0;-5.828,-.132,0;11.7125,5.5533,0;11.7114,4.5533,0;12.212,5.0528,0;-2.817,.1284,0;-2.6108,-.8501,0;.7557,2.7169,0;1.6212,2.216,0;9.7092,2.4573,0;-.5015,2.0426,0;8.9615,4.6232,0;
Duplicates	DB04863_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04863_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04863_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04863_s0_p0.sdf