CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04405 (4716)

Formula C₂₈H₂₅NO₆

MW 471.51

InChIKey AQYSXARQCHHHLK-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 4.6501

PSA 100.98

MR 134.171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.50901

PM7_Total_Energy_ev -5734.33268

PM7_Electronic_Energy_ev -47351.09476

PM7_Dipole_Debye 3.34967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 492.25

PM7_COSMO_Volue_cubic_ang 559.11

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 3.571614859517214

OPENEYE_Name (2~{S})-2-[2-(1,3-dioxoisoindolin-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxo-butanoic acid

SMILES c1ccc2c(c1)C(=O)N(C2=O)CCC(C(=O)O)CC(=O)c3ccc(cc3)c4ccc(cc4)OCC

Canonical_SMILES CCOc1ccc(cc1)c1ccc(cc1)C(=O)C[C@@H](C(=O)O)CCN1C(=O)c2c(C1=O)cccc2

InChI 1/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m0/s1

AuxInfo 1/1/N:23,27,1,2,7,8,3,4,9,10,5,6,11,12,25,26,24,13,14,17,28,18,15,16,21,19,20,22,29,32,30,31,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)(26,27)(31,32)(33,34)/F:23,27,1,2,7,8,3,4,9,10,5,6,11,12,25,26,24,13,14,17,28,18,15,16,21,19,20,22,29,32,30,31,34,33,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)(26,27)(31,32)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6s13;d7;d8s15;s9d10;s11d12;s15;s16;s17;;;s21;;s25;s23;s22s24s25;s19s20s26;d19;d20;d21;d22;s22;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;/rC:;0,-1.0058,0;8.7911,-3.1133,0;10.2936,-2.2457,0;11.2912,-3.9733,0;9.7887,-4.8409,0;.868,.5079,0;.868,-1.5037,0;8.2885,-2.2428,0;9.791,-1.3752,0;11.7939,-4.8438,0;10.2914,-5.7114,0;9.7912,-3.1103,0;10.2912,-3.9763,0;1.736,0,0;1.736,-1.0071,0;8.7859,-1.3693,0;11.2965,-5.7173,0;2.6938,.311,0;2.6938,-1.3184,0;8.2858,-.5033,0;6.2857,.4966,0;13.7966,-6.5832,0;7.2858,-.5034,0;5.2858,-.5035,0;4.2858,-.5035,0;12.7966,-6.5832,0;6.2858,-.5034,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7857,.3627,0;7.1517,.9966,0;5.4197,.9965,0;11.7966,-6.5833,0;-.4337,.2487,0;-.4327,-1.2564,0;8.5418,-3.5467,0;10.7936,-2.2464,0;11.5406,-3.5399,0;9.2887,-4.8402,0;.868,1.0079,0;.8677,-2.0037,0;7.7885,-2.2443,0;10.0422,-.9429,0;12.2939,-4.8423,0;10.0401,-6.1437,0;13.7966,-7.0832,0;13.7965,-6.0832,0;14.2966,-6.5831,0;7.2858,-1.0034,0;7.2858,-.0034,0;5.2858,-.0035,0;5.2858,-1.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;12.7966,-7.0832,0;12.7965,-6.0832,0;6.2858,-1.0034,0;5.4197,1.4965,0;

Duplicates DB04405

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04405.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04405.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04405.sdf

Formula	C₂₈H₂₅NO₆
MW	471.51
InChIKey	AQYSXARQCHHHLK-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	4.6501
PSA	100.98
MR	134.171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.50901
PM7_Total_Energy_ev	-5734.33268
PM7_Electronic_Energy_ev	-47351.09476
PM7_Dipole_Debye	3.34967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	492.25
PM7_COSMO_Volue_cubic_ang	559.11
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	3.571614859517214
OPENEYE_Name	(2~{S})-2-[2-(1,3-dioxoisoindolin-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxo-butanoic acid
SMILES	c1ccc2c(c1)C(=O)N(C2=O)CCC(C(=O)O)CC(=O)c3ccc(cc3)c4ccc(cc4)OCC
Canonical_SMILES	CCOc1ccc(cc1)c1ccc(cc1)C(=O)C[C@@H](C(=O)O)CCN1C(=O)c2c(C1=O)cccc2
InChI	1/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m0/s1
AuxInfo	1/1/N:23,27,1,2,7,8,3,4,9,10,5,6,11,12,25,26,24,13,14,17,28,18,15,16,21,19,20,22,29,32,30,31,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)(26,27)(31,32)(33,34)/F:23,27,1,2,7,8,3,4,9,10,5,6,11,12,25,26,24,13,14,17,28,18,15,16,21,19,20,22,29,32,30,31,34,33,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)(26,27)(31,32)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6s13;d7;d8s15;s9d10;s11d12;s15;s16;s17;;;s21;;s25;s23;s22s24s25;s19s20s26;d19;d20;d21;d22;s22;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;/rC:;0,-1.0058,0;8.7911,-3.1133,0;10.2936,-2.2457,0;11.2912,-3.9733,0;9.7887,-4.8409,0;.868,.5079,0;.868,-1.5037,0;8.2885,-2.2428,0;9.791,-1.3752,0;11.7939,-4.8438,0;10.2914,-5.7114,0;9.7912,-3.1103,0;10.2912,-3.9763,0;1.736,0,0;1.736,-1.0071,0;8.7859,-1.3693,0;11.2965,-5.7173,0;2.6938,.311,0;2.6938,-1.3184,0;8.2858,-.5033,0;6.2857,.4966,0;13.7966,-6.5832,0;7.2858,-.5034,0;5.2858,-.5035,0;4.2858,-.5035,0;12.7966,-6.5832,0;6.2858,-.5034,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7857,.3627,0;7.1517,.9966,0;5.4197,.9965,0;11.7966,-6.5833,0;-.4337,.2487,0;-.4327,-1.2564,0;8.5418,-3.5467,0;10.7936,-2.2464,0;11.5406,-3.5399,0;9.2887,-4.8402,0;.868,1.0079,0;.8677,-2.0037,0;7.7885,-2.2443,0;10.0422,-.9429,0;12.2939,-4.8423,0;10.0401,-6.1437,0;13.7966,-7.0832,0;13.7965,-6.0832,0;14.2966,-6.5831,0;7.2858,-1.0034,0;7.2858,-.0034,0;5.2858,-.0035,0;5.2858,-1.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;12.7966,-7.0832,0;12.7965,-6.0832,0;6.2858,-1.0034,0;5.4197,1.4965,0;
Duplicates	DB04405
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04405.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04405.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04405.sdf