CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16271_p7 (12964)

Formula C₂₁H₃₅N₂O₅

MW 395.52

InChIKey JQUVQWMHZSYCRQ-UXJMPTCFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 1.6971

PSA 70.46

MR 110.147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.13598

PM7_Total_Energy_ev -4893.58954

PM7_Electronic_Energy_ev -43008.89755

PM7_Dipole_Debye 20.03273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.227

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 430.31

PM7_COSMO_Volue_cubic_ang 502.52

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 11.227

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -7.4565

PM7_Electronigativity_ev 7.4565

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 7.372946857180745

OPENEYE_Name [4-[[(4-butoxy-3,5-dimethoxy-benzoyl)amino]methyl]tetrahydropyran-4-yl]-dimethyl-ammonium

SMILES c1c(cc(c(c1OC)OCCCC)OC)C(=O)NCC2(CCOCC2)[NH+](C)C

Canonical_SMILES CCCCOc1c(OC)cc(cc1OC)C(=O)NCC1(CCOCC1)[NH+](C)C

InChI 1/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24)/p+1/fC21H35N2O5/h22-23H/q+1

InChI_3D 1S/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24)/p+1

AuxInfo 1/1/N:13,14,15,16,17,19,20,8,9,21,10,11,1,2,18,3,4,5,6,7,12,22,23,24,26,27,25,28/E:(2,3)(4,5)(8,9)(11,12)(13,14)(17,18)(25,26)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s8;s9;s8s9;;;;;;s12;s13;s19;s20;s7s18;s12s14s15;d7;s10s11;s4s16;s5s17;s6s21;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:1.7191,-4.7528,0;3.0492,-3.6388,0;2.0647,-3.8144,0;2.3645,-5.5234,0;3.6946,-4.4095,0;3.3555,-5.3557,0;1.4227,-3.0477,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.6258,-9.8798,0;-.3569,-1.9837,0;-1.7656,-2.1083,0;1.0333,-6.6315,0;5.3234,-4.9986,0;1.1236,-1.3417,0;2.9688,-8.9404,0;3.3117,-8.0011,0;3.6546,-7.0617,0;1.7656,-2.1083,0;-1.1236,-1.3417,0;.4377,-3.2204,0;0,2.0104,0;2.0188,-6.4617,0;4.6791,-4.2339,0;3.9976,-6.1223,0;1.2265,-4.8384,0;3.22,-3.1689,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.1562,-9.7083,0;3.0955,-10.0512,0;2.4544,-10.3495,0;-.6779,-2.367,0;-.0359,-1.6004,0;.0264,-2.3047,0;-1.3823,-2.4294,0;-2.0867,-2.4917,0;-2.149,-1.7873,0;.9484,-6.1388,0;1.1182,-7.1243,0;.5405,-6.7164,0;4.941,-5.3208,0;5.7058,-4.6765,0;5.6455,-5.381,0;1.5069,-1.0206,0;.7402,-1.6627,0;3.4385,-9.1119,0;2.4991,-8.7689,0;3.7814,-8.1725,0;2.842,-7.8296,0;4.1243,-7.2332,0;3.1849,-6.8902,0;2.2581,-2.022,0;-1.5069,-1.0206,0;

Duplicates DB16271_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16271_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16271_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16271_p7.sdf

Formula	C₂₁H₃₅N₂O₅
MW	395.52
InChIKey	JQUVQWMHZSYCRQ-UXJMPTCFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	1.6971
PSA	70.46
MR	110.147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.13598
PM7_Total_Energy_ev	-4893.58954
PM7_Electronic_Energy_ev	-43008.89755
PM7_Dipole_Debye	20.03273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.227
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	430.31
PM7_COSMO_Volue_cubic_ang	502.52
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	11.227
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-7.4565
PM7_Electronigativity_ev	7.4565
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	7.372946857180745
OPENEYE_Name	[4-[[(4-butoxy-3,5-dimethoxy-benzoyl)amino]methyl]tetrahydropyran-4-yl]-dimethyl-ammonium
SMILES	c1c(cc(c(c1OC)OCCCC)OC)C(=O)NCC2(CCOCC2)[NH+](C)C
Canonical_SMILES	CCCCOc1c(OC)cc(cc1OC)C(=O)NCC1(CCOCC1)[NH+](C)C
InChI	1/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24)/p+1/fC21H35N2O5/h22-23H/q+1
InChI_3D	1S/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24)/p+1
AuxInfo	1/1/N:13,14,15,16,17,19,20,8,9,21,10,11,1,2,18,3,4,5,6,7,12,22,23,24,26,27,25,28/E:(2,3)(4,5)(8,9)(11,12)(13,14)(17,18)(25,26)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s8;s9;s8s9;;;;;;s12;s13;s19;s20;s7s18;s12s14s15;d7;s10s11;s4s16;s5s17;s6s21;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:1.7191,-4.7528,0;3.0492,-3.6388,0;2.0647,-3.8144,0;2.3645,-5.5234,0;3.6946,-4.4095,0;3.3555,-5.3557,0;1.4227,-3.0477,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.6258,-9.8798,0;-.3569,-1.9837,0;-1.7656,-2.1083,0;1.0333,-6.6315,0;5.3234,-4.9986,0;1.1236,-1.3417,0;2.9688,-8.9404,0;3.3117,-8.0011,0;3.6546,-7.0617,0;1.7656,-2.1083,0;-1.1236,-1.3417,0;.4377,-3.2204,0;0,2.0104,0;2.0188,-6.4617,0;4.6791,-4.2339,0;3.9976,-6.1223,0;1.2265,-4.8384,0;3.22,-3.1689,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.1562,-9.7083,0;3.0955,-10.0512,0;2.4544,-10.3495,0;-.6779,-2.367,0;-.0359,-1.6004,0;.0264,-2.3047,0;-1.3823,-2.4294,0;-2.0867,-2.4917,0;-2.149,-1.7873,0;.9484,-6.1388,0;1.1182,-7.1243,0;.5405,-6.7164,0;4.941,-5.3208,0;5.7058,-4.6765,0;5.6455,-5.381,0;1.5069,-1.0206,0;.7402,-1.6627,0;3.4385,-9.1119,0;2.4991,-8.7689,0;3.7814,-8.1725,0;2.842,-7.8296,0;4.1243,-7.2332,0;3.1849,-6.8902,0;2.2581,-2.022,0;-1.5069,-1.0206,0;
Duplicates	DB16271_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16271_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16271_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16271_p7.sdf