CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04822_p7 (5153)

Formula C₂₀H₃₄NO₃

MW 336.49

InChIKey IQADUMSPOQKAAO-LAIGMMACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 2.2289

PSA 39.97

MR 100.306

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.07592

PM7_Total_Energy_ev -3981.69609

PM7_Electronic_Energy_ev -35997.75875

PM7_Dipole_Debye 14.8718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.08

PM7_LUMO_Energy_ev -3.505

PM7_COSMO_Area_square_ang 354.64

PM7_COSMO_Volue_cubic_ang 474.85

PM7_Electron_Affinity_ev 3.505

PM7_Ionization_Energy_ev 12.08

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -7.7925

PM7_Electronigativity_ev 7.7925

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 7.081405976676385

OPENEYE_Name diethyl-[2-[2-(2-ethyl-2-phenyl-butanoyl)oxyethoxy]ethyl]ammonium

SMILES c1ccc(cc1)C(C(=O)OCCOCC[NH+](CC)CC)(CC)CC

Canonical_SMILES CCC(c1ccccc1)(C(=O)OCCOCC[NH+](CC)CC)CC

InChI 1/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3/p+1/fC20H34NO3/h21H/q+1

InChI_3D 1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3/p+1

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,1,2,3,4,5,16,17,19,18,6,7,20,21,22,24,23/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s9;s10;s11;;s16;;s18;s6s7s12s13;s14s15s16;d7;s7s18;s17s19;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;-2,3.7604,0;2,3.7604,0;-2.866,11.2604,0;-.866,13.2604,0;-1,3.7604,0;1,3.7604,0;-1.866,11.2604,0;-.866,12.2604,0;-.866,10.2604,0;-.866,9.2604,0;-.866,6.2604,0;-.866,7.2604,0;0,3.7604,0;-.866,11.2604,0;.866,5.2604,0;-.866,5.2604,0;-.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;2,4.2604,0;2,3.2604,0;2.5,3.7604,0;-2.866,10.7604,0;-2.866,11.7604,0;-3.366,11.2604,0;-1.366,13.2604,0;-.366,13.2604,0;-.866,13.7604,0;-1,4.2604,0;-1,3.2604,0;1,3.2604,0;1,4.2604,0;-1.866,11.7604,0;-1.866,10.7604,0;-.366,12.2604,0;-1.366,12.2604,0;-1.366,10.2604,0;-.366,10.2604,0;-.366,9.2604,0;-1.366,9.2604,0;-.366,6.2604,0;-1.366,6.2604,0;-1.366,7.2604,0;-.366,7.2604,0;-.366,11.2604,0;

Duplicates DB04822_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04822_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04822_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04822_p7.sdf

Formula	C₂₀H₃₄NO₃
MW	336.49
InChIKey	IQADUMSPOQKAAO-LAIGMMACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	2.2289
PSA	39.97
MR	100.306
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.07592
PM7_Total_Energy_ev	-3981.69609
PM7_Electronic_Energy_ev	-35997.75875
PM7_Dipole_Debye	14.8718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.08
PM7_LUMO_Energy_ev	-3.505
PM7_COSMO_Area_square_ang	354.64
PM7_COSMO_Volue_cubic_ang	474.85
PM7_Electron_Affinity_ev	3.505
PM7_Ionization_Energy_ev	12.08
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-7.7925
PM7_Electronigativity_ev	7.7925
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	7.081405976676385
OPENEYE_Name	diethyl-[2-[2-(2-ethyl-2-phenyl-butanoyl)oxyethoxy]ethyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)OCCOCC[NH+](CC)CC)(CC)CC
Canonical_SMILES	CCC(c1ccccc1)(C(=O)OCCOCC[NH+](CC)CC)CC
InChI	1/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3/p+1/fC20H34NO3/h21H/q+1
InChI_3D	1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3/p+1
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,1,2,3,4,5,16,17,19,18,6,7,20,21,22,24,23/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s9;s10;s11;;s16;;s18;s6s7s12s13;s14s15s16;d7;s7s18;s17s19;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;-2,3.7604,0;2,3.7604,0;-2.866,11.2604,0;-.866,13.2604,0;-1,3.7604,0;1,3.7604,0;-1.866,11.2604,0;-.866,12.2604,0;-.866,10.2604,0;-.866,9.2604,0;-.866,6.2604,0;-.866,7.2604,0;0,3.7604,0;-.866,11.2604,0;.866,5.2604,0;-.866,5.2604,0;-.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;2,4.2604,0;2,3.2604,0;2.5,3.7604,0;-2.866,10.7604,0;-2.866,11.7604,0;-3.366,11.2604,0;-1.366,13.2604,0;-.366,13.2604,0;-.866,13.7604,0;-1,4.2604,0;-1,3.2604,0;1,3.2604,0;1,4.2604,0;-1.866,11.7604,0;-1.866,10.7604,0;-.366,12.2604,0;-1.366,12.2604,0;-1.366,10.2604,0;-.366,10.2604,0;-.366,9.2604,0;-1.366,9.2604,0;-.366,6.2604,0;-1.366,6.2604,0;-1.366,7.2604,0;-.366,7.2604,0;-.366,11.2604,0;
Duplicates	DB04822_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04822_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04822_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04822_p7.sdf