CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12532_p7 (10300)

Formula C₂₈H₄₂N₃O₃

MW 468.66

InChIKey FTLDJPRFCGDUFH-ZWKDHUQJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 1.823

PSA 65.29

MR 139.584

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.28156

PM7_Total_Energy_ev -5444.40574

PM7_Electronic_Energy_ev -53086.32696

PM7_Dipole_Debye 9.83522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.37

PM7_LUMO_Energy_ev -3.781

PM7_COSMO_Area_square_ang 513.2

PM7_COSMO_Volue_cubic_ang 627.4

PM7_Electron_Affinity_ev 3.781

PM7_Ionization_Energy_ev 11.37

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -7.5755

PM7_Electronigativity_ev 7.5755

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 7.562024015021742

OPENEYE_Name bis[2-[(1,1-dimethyl-2-phenyl-ethyl)-methyl-amino]-2-oxo-ethyl]-(2-hydroxyethyl)ammonium

SMILES c1ccc(cc1)CC(C)(C)N(C(=O)C[NH+](CC(=O)N(C)C(C)(C)Cc2ccccc2)CCO)C

Canonical_SMILES OCC[NH+](CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C

InChI 1/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3/p+1/fC28H42N3O3/h31H/q+1

InChI_3D 1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3/p+1

AuxInfo 1/1/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,25,26,21,22,23,24,11,12,13,14,27,28,29,30,31,34,32,33/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(33,34)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s11;s12;s13;s14;;s25;s15s16s21;s17s18s22;s13s19s27;s14s20s28;s23s24s25;d13;d14;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s34;s31;/rC:;7,0,0;-.8675,.4975,0;.8675,.4975,0;7.8675,.4975,0;6.1325,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.8675,1.5027,0;6.1325,1.5027,0;0,2.0104,0;7,2.0104,0;1.5,4.8764,0;5.5,4.8764,0;-1,4.0104,0;0,5.0104,0;8,4.0104,0;7,5.0104,0;1.5,3.1444,0;5.5,3.1444,0;0,3.0104,0;7,3.0104,0;2.5,4.8764,0;4.5,4.8764,0;3.5,5.8764,0;3.5,6.8764,0;0,4.0104,0;7,4.0104,0;1,4.0104,0;6,4.0104,0;3.5,4.8764,0;1,5.7425,0;6,5.7425,0;3.5,7.8764,0;0,-.5,0;7,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;8.3001,.2469,0;5.6998,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.3012,1.7514,0;5.6988,1.7514,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;8,3.5104,0;8,4.5104,0;8.5,4.0104,0;7.5,5.0104,0;6.5,5.0104,0;7,5.5104,0;1.933,3.3944,0;1.067,2.8944,0;1.75,2.7114,0;5.067,3.3944,0;5.933,2.8944,0;5.25,2.7114,0;-.5,3.0104,0;.5,3.0104,0;7.5,3.0104,0;6.5,3.0104,0;2.5,5.3764,0;2.5,4.3764,0;4.5,4.3764,0;4.5,5.3764,0;4,5.8764,0;3,5.8764,0;3,6.8764,0;4,6.8764,0;3.067,8.1264,0;3.5,4.3764,0;

Duplicates DB12532_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12532_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12532_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12532_p7.sdf

Formula	C₂₈H₄₂N₃O₃
MW	468.66
InChIKey	FTLDJPRFCGDUFH-ZWKDHUQJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	1.823
PSA	65.29
MR	139.584
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.28156
PM7_Total_Energy_ev	-5444.40574
PM7_Electronic_Energy_ev	-53086.32696
PM7_Dipole_Debye	9.83522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.37
PM7_LUMO_Energy_ev	-3.781
PM7_COSMO_Area_square_ang	513.2
PM7_COSMO_Volue_cubic_ang	627.4
PM7_Electron_Affinity_ev	3.781
PM7_Ionization_Energy_ev	11.37
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-7.5755
PM7_Electronigativity_ev	7.5755
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	7.562024015021742
OPENEYE_Name	bis[2-[(1,1-dimethyl-2-phenyl-ethyl)-methyl-amino]-2-oxo-ethyl]-(2-hydroxyethyl)ammonium
SMILES	c1ccc(cc1)CC(C)(C)N(C(=O)C[NH+](CC(=O)N(C)C(C)(C)Cc2ccccc2)CCO)C
Canonical_SMILES	OCC[NH+](CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C
InChI	1/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3/p+1/fC28H42N3O3/h31H/q+1
InChI_3D	1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3/p+1
AuxInfo	1/1/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,25,26,21,22,23,24,11,12,13,14,27,28,29,30,31,34,32,33/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(33,34)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s11;s12;s13;s14;;s25;s15s16s21;s17s18s22;s13s19s27;s14s20s28;s23s24s25;d13;d14;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s34;s31;/rC:;7,0,0;-.8675,.4975,0;.8675,.4975,0;7.8675,.4975,0;6.1325,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.8675,1.5027,0;6.1325,1.5027,0;0,2.0104,0;7,2.0104,0;1.5,4.8764,0;5.5,4.8764,0;-1,4.0104,0;0,5.0104,0;8,4.0104,0;7,5.0104,0;1.5,3.1444,0;5.5,3.1444,0;0,3.0104,0;7,3.0104,0;2.5,4.8764,0;4.5,4.8764,0;3.5,5.8764,0;3.5,6.8764,0;0,4.0104,0;7,4.0104,0;1,4.0104,0;6,4.0104,0;3.5,4.8764,0;1,5.7425,0;6,5.7425,0;3.5,7.8764,0;0,-.5,0;7,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;8.3001,.2469,0;5.6998,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.3012,1.7514,0;5.6988,1.7514,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;8,3.5104,0;8,4.5104,0;8.5,4.0104,0;7.5,5.0104,0;6.5,5.0104,0;7,5.5104,0;1.933,3.3944,0;1.067,2.8944,0;1.75,2.7114,0;5.067,3.3944,0;5.933,2.8944,0;5.25,2.7114,0;-.5,3.0104,0;.5,3.0104,0;7.5,3.0104,0;6.5,3.0104,0;2.5,5.3764,0;2.5,4.3764,0;4.5,4.3764,0;4.5,5.3764,0;4,5.8764,0;3,5.8764,0;3,6.8764,0;4,6.8764,0;3.067,8.1264,0;3.5,4.3764,0;
Duplicates	DB12532_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12532_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12532_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12532_p7.sdf