CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11591_p0 (9308)

Formula C₂₈H₃₇N₃O₃

MW 463.62

InChIKey ACCMWZWAEFYUGZ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.795

PSA 67.59

MR 140.535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.31136

PM7_Total_Energy_ev -5382.87702

PM7_Electronic_Energy_ev -49958.24215

PM7_Dipole_Debye 6.98474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.077

PM7_COSMO_Area_square_ang 501.63

PM7_COSMO_Volue_cubic_ang 596.89

PM7_Electron_Affinity_ev 0.077

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 2.198948762522098

OPENEYE_Name 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1-piperidyl]ethyl]phenyl]-2-methyl-propanoic acid

SMILES c1ccc2c(c1)nc(n2CCOCC)C3CCN(CC3)CCc4ccc(cc4)C(C(=O)O)(C)C

Canonical_SMILES CCOCCn1c(nc2c1cccc2)C1CCN(CC1)CCc1ccc(cc1)C(C(=O)O)(C)C

InChI 1/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)

AuxInfo 1/1/N:20,21,22,26,1,2,7,8,3,4,5,6,23,15,16,25,17,18,24,27,9,19,10,11,12,13,14,28,29,31,30,32,33,34/E:(2,3)(9,10)(11,12)(14,15)(17,18)(32,33)/F:20,21,22,26,1,2,7,8,3,4,5,6,23,15,16,25,17,18,24,27,9,19,10,11,12,13,14,28,29,31,30,33,32,34/E:(2,3)(9,10)(11,12)(14,15)(17,18)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;;;;;s15;s16;s13s15s16;;;;s9;;s23;s20;s24;s10s14s21s22;s11d13;s12s13s24;s17s18s25;d14;s14;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;/rC:;0,1.0058,0;8.7018,-3.6989,0;9.8157,-2.3687,0;9.4725,-4.3442,0;10.5864,-3.014,0;.868,-.4979,0;.868,1.5137,0;8.8773,-2.7144,0;10.4187,-4.0051,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;11.9521,-5.2891,0;5.9742,.848,0;4.8603,-.4822,0;6.7449,.2027,0;5.631,-1.1276,0;5.0358,.5023,0;4.2391,6.072,0;10.5434,-5.4138,0;11.8274,-3.8804,0;8.1106,-2.0724,0;3.0029,2.2678,0;7.3439,-1.4304,0;3.93,5.121,0;3.3119,3.2189,0;11.1854,-4.6471,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;12.8914,-4.9461,0;11.7794,-6.2741,0;3.621,4.1699,0;-.4327,-.2506,0;-.4337,1.2545,0;8.2319,-3.8697,0;9.9013,-1.876,0;9.3847,-4.8365,0;11.0555,-2.8411,0;.8677,-.9979,0;.868,2.0137,0;5.7229,1.2803,0;6.3566,1.1702,0;4.6103,-.9152,0;4.3906,-.3108,0;6.9936,.6364,0;7.2155,.034,0;5.8797,-1.5613,0;5.2477,-1.4486,0;4.948,.9945,0;3.7635,6.2266,0;4.7146,5.9175,0;4.3936,6.5476,0;10.16,-5.0928,0;10.9267,-5.7348,0;10.2224,-5.7971,0;12.2107,-4.2014,0;11.444,-3.5594,0;12.1484,-3.497,0;7.7896,-2.4557,0;8.4316,-1.689,0;3.4784,2.1133,0;2.5273,2.4224,0;7.0229,-1.8137,0;7.6649,-1.047,0;4.4055,4.9665,0;3.4545,5.2755,0;2.8364,3.3734,0;3.7874,3.0644,0;12.1628,-6.5951,0;

Duplicates DB11591_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11591_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11591_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11591_p0.sdf

Formula	C₂₈H₃₇N₃O₃
MW	463.62
InChIKey	ACCMWZWAEFYUGZ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.795
PSA	67.59
MR	140.535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.31136
PM7_Total_Energy_ev	-5382.87702
PM7_Electronic_Energy_ev	-49958.24215
PM7_Dipole_Debye	6.98474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.077
PM7_COSMO_Area_square_ang	501.63
PM7_COSMO_Volue_cubic_ang	596.89
PM7_Electron_Affinity_ev	0.077
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	2.198948762522098
OPENEYE_Name	2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1-piperidyl]ethyl]phenyl]-2-methyl-propanoic acid
SMILES	c1ccc2c(c1)nc(n2CCOCC)C3CCN(CC3)CCc4ccc(cc4)C(C(=O)O)(C)C
Canonical_SMILES	CCOCCn1c(nc2c1cccc2)C1CCN(CC1)CCc1ccc(cc1)C(C(=O)O)(C)C
InChI	1/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)
AuxInfo	1/1/N:20,21,22,26,1,2,7,8,3,4,5,6,23,15,16,25,17,18,24,27,9,19,10,11,12,13,14,28,29,31,30,32,33,34/E:(2,3)(9,10)(11,12)(14,15)(17,18)(32,33)/F:20,21,22,26,1,2,7,8,3,4,5,6,23,15,16,25,17,18,24,27,9,19,10,11,12,13,14,28,29,31,30,33,32,34/E:(2,3)(9,10)(11,12)(14,15)(17,18)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;;;;;s15;s16;s13s15s16;;;;s9;;s23;s20;s24;s10s14s21s22;s11d13;s12s13s24;s17s18s25;d14;s14;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;/rC:;0,1.0058,0;8.7018,-3.6989,0;9.8157,-2.3687,0;9.4725,-4.3442,0;10.5864,-3.014,0;.868,-.4979,0;.868,1.5137,0;8.8773,-2.7144,0;10.4187,-4.0051,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;11.9521,-5.2891,0;5.9742,.848,0;4.8603,-.4822,0;6.7449,.2027,0;5.631,-1.1276,0;5.0358,.5023,0;4.2391,6.072,0;10.5434,-5.4138,0;11.8274,-3.8804,0;8.1106,-2.0724,0;3.0029,2.2678,0;7.3439,-1.4304,0;3.93,5.121,0;3.3119,3.2189,0;11.1854,-4.6471,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;12.8914,-4.9461,0;11.7794,-6.2741,0;3.621,4.1699,0;-.4327,-.2506,0;-.4337,1.2545,0;8.2319,-3.8697,0;9.9013,-1.876,0;9.3847,-4.8365,0;11.0555,-2.8411,0;.8677,-.9979,0;.868,2.0137,0;5.7229,1.2803,0;6.3566,1.1702,0;4.6103,-.9152,0;4.3906,-.3108,0;6.9936,.6364,0;7.2155,.034,0;5.8797,-1.5613,0;5.2477,-1.4486,0;4.948,.9945,0;3.7635,6.2266,0;4.7146,5.9175,0;4.3936,6.5476,0;10.16,-5.0928,0;10.9267,-5.7348,0;10.2224,-5.7971,0;12.2107,-4.2014,0;11.444,-3.5594,0;12.1484,-3.497,0;7.7896,-2.4557,0;8.4316,-1.689,0;3.4784,2.1133,0;2.5273,2.4224,0;7.0229,-1.8137,0;7.6649,-1.047,0;4.4055,4.9665,0;3.4545,5.2755,0;2.8364,3.3734,0;3.7874,3.0644,0;12.1628,-6.5951,0;
Duplicates	DB11591_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11591_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11591_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11591_p0.sdf