CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08664 (8288)

Formula C₂₅H₂₈N₂O₆

MW 452.51

InChIKey QUQQVMVIWCUYFV-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.9676

PSA 117.87

MR 126.435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.27679

PM7_Total_Energy_ev -5593.73614

PM7_Electronic_Energy_ev -50247.12965

PM7_Dipole_Debye 7.25418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 456.41

PM7_COSMO_Volue_cubic_ang 549.33

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 2.986780060637337

OPENEYE_Name ~{tert}-butyl ~{N}-[2-[3-[(1~{S})-1-(4-hydroxy-2-oxo-chromen-3-yl)propyl]anilino]-2-oxo-ethyl]carbamate

SMILES c1ccc2c(c1)c(c(c(=O)o2)C(c3cccc(c3)NC(=O)CNC(=O)OC(C)(C)C)CC)O

Canonical_SMILES CC[C@H](c1c(=O)oc2c(c1O)cccc2)c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C

InChI 1/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/f/h26-27H

InChI_3D 1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1

AuxInfo 1/1/N:18,19,20,21,23,1,2,3,5,6,4,7,8,22,10,11,24,9,12,16,14,13,15,17,25,27,26,29,32,28,30,31,33/E:(2,3,4)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;d7s9;s9;d13;s14;;;;;;;s16;s18;s10s14s23;s19s20s21;s11s16;s17s22;d15;d16;d17;s12s15;s13;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s32;/rC:;0,1.0057,0;7.3638,-3.2678,0;.868,-.4978,0;6.5013,-2.7617,0;8.2364,-2.7688,0;.868,1.5138,0;7.3751,-1.2627,0;1.736,-.0012,0;6.5025,-1.7617,0;8.2465,-1.7637,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;9.9785,-1.7709,0;11.7188,.222,0;3.9847,-2.612,0;12.5951,2.7184,0;11.591,1.7225,0;13.591,1.7143,0;10.8466,-1.2745,0;4.487,-1.7473,0;4.9893,-.8827,0;12.591,1.7184,0;9.1145,-1.2673,0;11.7147,-.778,0;4.3446,1.5014,0;9.9744,-2.7709,0;10.8548,.7255,0;2.6052,1.5109,0;2.5998,-1.5032,0;12.5869,.7184,0;-.4327,-.2506,0;-.4338,1.2544,0;7.361,-3.7678,0;.8677,-.9978,0;6.0672,-3.0099,0;8.6676,-3.0219,0;.8678,2.0138,0;7.3757,-.7627,0;4.417,-2.8632,0;3.5523,-2.3609,0;3.7335,-3.0444,0;13.0951,2.7163,0;12.0951,2.7204,0;12.5972,3.2184,0;11.5931,2.2225,0;11.5889,1.2225,0;11.091,1.7246,0;13.5889,1.2143,0;13.5931,2.2142,0;14.091,1.7122,0;11.0948,-1.7085,0;10.5984,-.8404,0;4.0546,-1.4962,0;4.9193,-1.9985,0;5.2405,-.4503,0;9.1166,-.7673,0;12.1466,-1.0298,0;2.1662,-1.752,0;

Duplicates DB08664

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08664.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08664.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08664.sdf

Formula	C₂₅H₂₈N₂O₆
MW	452.51
InChIKey	QUQQVMVIWCUYFV-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.9676
PSA	117.87
MR	126.435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.27679
PM7_Total_Energy_ev	-5593.73614
PM7_Electronic_Energy_ev	-50247.12965
PM7_Dipole_Debye	7.25418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	456.41
PM7_COSMO_Volue_cubic_ang	549.33
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	2.986780060637337
OPENEYE_Name	~{tert}-butyl ~{N}-[2-[3-[(1~{S})-1-(4-hydroxy-2-oxo-chromen-3-yl)propyl]anilino]-2-oxo-ethyl]carbamate
SMILES	c1ccc2c(c1)c(c(c(=O)o2)C(c3cccc(c3)NC(=O)CNC(=O)OC(C)(C)C)CC)O
Canonical_SMILES	CC[C@H](c1c(=O)oc2c(c1O)cccc2)c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C
InChI	1/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/f/h26-27H
InChI_3D	1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1
AuxInfo	1/1/N:18,19,20,21,23,1,2,3,5,6,4,7,8,22,10,11,24,9,12,16,14,13,15,17,25,27,26,29,32,28,30,31,33/E:(2,3,4)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;d7s9;s9;d13;s14;;;;;;;s16;s18;s10s14s23;s19s20s21;s11s16;s17s22;d15;d16;d17;s12s15;s13;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s32;/rC:;0,1.0057,0;7.3638,-3.2678,0;.868,-.4978,0;6.5013,-2.7617,0;8.2364,-2.7688,0;.868,1.5138,0;7.3751,-1.2627,0;1.736,-.0012,0;6.5025,-1.7617,0;8.2465,-1.7637,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;9.9785,-1.7709,0;11.7188,.222,0;3.9847,-2.612,0;12.5951,2.7184,0;11.591,1.7225,0;13.591,1.7143,0;10.8466,-1.2745,0;4.487,-1.7473,0;4.9893,-.8827,0;12.591,1.7184,0;9.1145,-1.2673,0;11.7147,-.778,0;4.3446,1.5014,0;9.9744,-2.7709,0;10.8548,.7255,0;2.6052,1.5109,0;2.5998,-1.5032,0;12.5869,.7184,0;-.4327,-.2506,0;-.4338,1.2544,0;7.361,-3.7678,0;.8677,-.9978,0;6.0672,-3.0099,0;8.6676,-3.0219,0;.8678,2.0138,0;7.3757,-.7627,0;4.417,-2.8632,0;3.5523,-2.3609,0;3.7335,-3.0444,0;13.0951,2.7163,0;12.0951,2.7204,0;12.5972,3.2184,0;11.5931,2.2225,0;11.5889,1.2225,0;11.091,1.7246,0;13.5889,1.2143,0;13.5931,2.2142,0;14.091,1.7122,0;11.0948,-1.7085,0;10.5984,-.8404,0;4.0546,-1.4962,0;4.9193,-1.9985,0;5.2405,-.4503,0;9.1166,-.7673,0;12.1466,-1.0298,0;2.1662,-1.752,0;
Duplicates	DB08664
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08664.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08664.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08664.sdf