CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11591_p7 (9309)

Formula C₂₈H₃₇N₃O₃

MW 463.62

InChIKey ACCMWZWAEFYUGZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.0092

PSA 68.79

MR 141.498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.87988

PM7_Total_Energy_ev -5381.24016

PM7_Electronic_Energy_ev -56196.61708

PM7_Dipole_Debye 14.0844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.446

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 446.89

PM7_COSMO_Volue_cubic_ang 593.67

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 7.446

PM7_Energy_Gap_ev 6.906

PM7_Global_Hardness_ev 3.453

PM7_Global_Softness_ev 0.2896032435563278

PM7_Chemical_Potential_ev -3.993

PM7_Electronigativity_ev 3.993

PM7_Back_Donation_Energy_ev -0.86325

PM7_Electrophilicity_ev 2.3087241529105125

OPENEYE_Name 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-ium-1-yl]ethyl]phenyl]-2-methyl-propanoate

SMILES c1ccc2c(c1)nc(n2CCOCC)C3CC[NH+](CC3)CCc4ccc(cc4)C(C(=O)[O-])(C)C

Canonical_SMILES CCOCCn1c(nc2c1cccc2)[C@@H]1CC[N@H+](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/h30H

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)/p+1

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:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:;0,1.0058,0;10.8221,.0918,0;10.8273,-1.6432,0;11.8273,.0948,0;11.8325,-1.6402,0;.868,-.4979,0;.868,1.5137,0;10.3272,-.7772,0;12.3376,-.7711,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;15.0875,-.7629,0;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;14.0846,.2341,0;14.0905,-1.7659,0;9.3272,-.7802,0;3.0029,2.2678,0;8.3272,-.7831,0;3.93,5.121,0;3.3119,3.2189,0;14.0875,-.7659,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;15.5901,-1.6274,0;15.5849,.1046,0;3.621,4.1699,0;-.4327,-.2506,0;-.4337,1.2545,0;10.5701,.5237,0;10.5779,-2.0766,0;12.0747,.5293,0;12.0825,-2.0732,0;.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;13.5846,.2326,0;14.5846,.2356,0;14.0831,.7341,0;14.5905,-1.7644,0;13.5905,-1.7674,0;14.092,-2.2659,0;9.3287,-1.2801,0;9.3257,-.2802,0;3.4784,2.1133,0;2.5273,2.4224,0;8.3287,-1.2831,0;8.3257,-.2831,0;4.4055,4.9665,0;3.4545,5.2755,0;2.8364,3.3734,0;3.7874,3.0644,0;6.6635,-1.2809,0;

Duplicates DB11591_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11591_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11591_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11591_p7.sdf

Formula	C₂₈H₃₇N₃O₃
MW	463.62
InChIKey	ACCMWZWAEFYUGZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.0092
PSA	68.79
MR	141.498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.87988
PM7_Total_Energy_ev	-5381.24016
PM7_Electronic_Energy_ev	-56196.61708
PM7_Dipole_Debye	14.0844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.446
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	446.89
PM7_COSMO_Volue_cubic_ang	593.67
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	7.446
PM7_Energy_Gap_ev	6.906
PM7_Global_Hardness_ev	3.453
PM7_Global_Softness_ev	0.2896032435563278
PM7_Chemical_Potential_ev	-3.993
PM7_Electronigativity_ev	3.993
PM7_Back_Donation_Energy_ev	-0.86325
PM7_Electrophilicity_ev	2.3087241529105125
OPENEYE_Name	2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-ium-1-yl]ethyl]phenyl]-2-methyl-propanoate
SMILES	c1ccc2c(c1)nc(n2CCOCC)C3CC[NH+](CC3)CCc4ccc(cc4)C(C(=O)[O-])(C)C
Canonical_SMILES	CCOCCn1c(nc2c1cccc2)[C@@H]1CC[N@H+](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/h30H
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)/p+1
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:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:;0,1.0058,0;10.8221,.0918,0;10.8273,-1.6432,0;11.8273,.0948,0;11.8325,-1.6402,0;.868,-.4979,0;.868,1.5137,0;10.3272,-.7772,0;12.3376,-.7711,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;15.0875,-.7629,0;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;14.0846,.2341,0;14.0905,-1.7659,0;9.3272,-.7802,0;3.0029,2.2678,0;8.3272,-.7831,0;3.93,5.121,0;3.3119,3.2189,0;14.0875,-.7659,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;15.5901,-1.6274,0;15.5849,.1046,0;3.621,4.1699,0;-.4327,-.2506,0;-.4337,1.2545,0;10.5701,.5237,0;10.5779,-2.0766,0;12.0747,.5293,0;12.0825,-2.0732,0;.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;13.5846,.2326,0;14.5846,.2356,0;14.0831,.7341,0;14.5905,-1.7644,0;13.5905,-1.7674,0;14.092,-2.2659,0;9.3287,-1.2801,0;9.3257,-.2802,0;3.4784,2.1133,0;2.5273,2.4224,0;8.3287,-1.2831,0;8.3257,-.2831,0;4.4055,4.9665,0;3.4545,5.2755,0;2.8364,3.3734,0;3.7874,3.0644,0;6.6635,-1.2809,0;
Duplicates	DB11591_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11591_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11591_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11591_p7.sdf