CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15640_s0 (12554)

Formula C₂₃H₂₄N₂O₅

MW 408.45

InChIKey DDYUBCCTNHWSQM-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.8675

PSA 98.93

MR 113.827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.50934

PM7_Total_Energy_ev -4997.38371

PM7_Electronic_Energy_ev -43480.33885

PM7_Dipole_Debye 2.63456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 408.22

PM7_COSMO_Volue_cubic_ang 483.69

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 3.348467916556641

OPENEYE_Name (3~{R})-3-[3-(cyclopentoxy)-4-methoxy-phenyl]-3-(1,3-dioxoisoindolin-2-yl)propanamide

SMILES c1ccc2c(c1)C(=O)N(C2=O)C(c3ccc(c(c3)OC4CCCC4)OC)CC(=O)N

Canonical_SMILES COc1ccc(cc1OC1CCCC1)[C@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)N

InChI 1/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26)/f/h24H2

InChI_3D 1S/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26)/t18-/m1/s1

AuxInfo 1/1/N:21,16,17,1,2,18,19,3,4,5,6,7,22,10,20,8,9,23,11,12,15,13,14,25,24,28,26,27,30,29/E:(2,3)(4,5)(6,7)(8,9)(16,17)(22,23)(27,28)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;s8;s9;;;s16;s16;s17;s18s19;;s15;s10s22;s13s14s23;s15;d13;d14;d15;s12s20;s11s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s25;s25;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.2871,-1.3687,0;8.2871,-1.373,0;7.2896,.3664,0;1.736,0,0;1.736,-1.0071,0;6.7858,-.5034,0;8.791,-.5032,0;8.2947,.371,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-2.5035,0;11.3564,2.6338,0;12.0269,1.8896,0;10.4408,2.2283,0;11.5232,1.0206,0;10.5459,1.2339,0;10.2872,-1.3757,0;5.0359,-1.5035,0;5.0358,-.5035,0;3.2858,-.5036,0;5.902,-3.0034,0;3.0029,1.262,0;3.0028,-2.2695,0;4.1699,-3.0035,0;8.796,1.2363,0;9.7909,-.5075,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.0365,-1.8014,0;8.5359,-1.8067,0;7.0389,.7991,0;11.7611,2.9275,0;11.107,3.0671,0;12.4311,1.5953,0;12.3616,2.2611,0;10.2868,2.704,0;9.9517,2.1245,0;11.3667,.5457,0;11.9794,.8159,0;10.492,.7368,0;9.8531,-1.6238,0;10.7213,-1.1276,0;10.5353,-1.8098,0;4.5359,-1.5035,0;5.5359,-1.5035,0;5.0358,-.0035,0;6.335,-2.7534,0;5.902,-3.5034,0;

Duplicates DB15640_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15640_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15640_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15640_s0.sdf

Formula	C₂₃H₂₄N₂O₅
MW	408.45
InChIKey	DDYUBCCTNHWSQM-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.8675
PSA	98.93
MR	113.827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.50934
PM7_Total_Energy_ev	-4997.38371
PM7_Electronic_Energy_ev	-43480.33885
PM7_Dipole_Debye	2.63456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	408.22
PM7_COSMO_Volue_cubic_ang	483.69
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	3.348467916556641
OPENEYE_Name	(3~{R})-3-[3-(cyclopentoxy)-4-methoxy-phenyl]-3-(1,3-dioxoisoindolin-2-yl)propanamide
SMILES	c1ccc2c(c1)C(=O)N(C2=O)C(c3ccc(c(c3)OC4CCCC4)OC)CC(=O)N
Canonical_SMILES	COc1ccc(cc1OC1CCCC1)[C@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)N
InChI	1/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26)/f/h24H2
InChI_3D	1S/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26)/t18-/m1/s1
AuxInfo	1/1/N:21,16,17,1,2,18,19,3,4,5,6,7,22,10,20,8,9,23,11,12,15,13,14,25,24,28,26,27,30,29/E:(2,3)(4,5)(6,7)(8,9)(16,17)(22,23)(27,28)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;s8;s9;;;s16;s16;s17;s18s19;;s15;s10s22;s13s14s23;s15;d13;d14;d15;s12s20;s11s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s25;s25;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.2871,-1.3687,0;8.2871,-1.373,0;7.2896,.3664,0;1.736,0,0;1.736,-1.0071,0;6.7858,-.5034,0;8.791,-.5032,0;8.2947,.371,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-2.5035,0;11.3564,2.6338,0;12.0269,1.8896,0;10.4408,2.2283,0;11.5232,1.0206,0;10.5459,1.2339,0;10.2872,-1.3757,0;5.0359,-1.5035,0;5.0358,-.5035,0;3.2858,-.5036,0;5.902,-3.0034,0;3.0029,1.262,0;3.0028,-2.2695,0;4.1699,-3.0035,0;8.796,1.2363,0;9.7909,-.5075,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.0365,-1.8014,0;8.5359,-1.8067,0;7.0389,.7991,0;11.7611,2.9275,0;11.107,3.0671,0;12.4311,1.5953,0;12.3616,2.2611,0;10.2868,2.704,0;9.9517,2.1245,0;11.3667,.5457,0;11.9794,.8159,0;10.492,.7368,0;9.8531,-1.6238,0;10.7213,-1.1276,0;10.5353,-1.8098,0;4.5359,-1.5035,0;5.5359,-1.5035,0;5.0358,-.0035,0;6.335,-2.7534,0;5.902,-3.5034,0;
Duplicates	DB15640_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15640_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15640_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15640_s0.sdf