CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11125 (9039)

Formula C₂₇H₄₂NO₂

MW 412.63

InChIKey SIYLLGKDQZGJHK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7

logP 6.0724

PSA 18.46

MR 127.96

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.26349

PM7_Total_Energy_ev -4653.26106

PM7_Electronic_Energy_ev -43337.60011

PM7_Dipole_Debye 24.92351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.335

PM7_LUMO_Energy_ev -4.049

PM7_COSMO_Area_square_ang 484.67

PM7_COSMO_Volue_cubic_ang 579.46

PM7_Electron_Affinity_ev 4.049

PM7_Ionization_Energy_ev 10.335

PM7_Energy_Gap_ev 6.286

PM7_Global_Hardness_ev 3.143

PM7_Global_Softness_ev 0.3181673560292714

PM7_Chemical_Potential_ev -7.192

PM7_Electronigativity_ev 7.192

PM7_Back_Donation_Energy_ev -0.78575

PM7_Electrophilicity_ev 8.228581609926822

OPENEYE_Name benzyl-dimethyl-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium

SMILES c1ccc(cc1)C[N+](C)(C)CCOCCOc2ccc(cc2)C(C)(C)CC(C)(C)C

Canonical_SMILES CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C

InChI 1/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1

InChI_3D 1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1

AuxInfo 1/0/N:15,16,17,13,14,18,19,1,2,3,4,5,6,7,8,9,22,23,25,24,20,21,10,11,12,27,26,28,30,29/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:28+1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;s10;;;s22;;s24;s11s13s14s21;s15s16s17s21;s18s19s20s22;s12s24;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.5052,1.4004,0;-8.0077,2.2679,0;-6.0026,2.2709,0;-7.5051,3.1384,0;0,2.0104,0;-7.5052,1.4033,0;-6.5,3.1444,0;-8.8712,1.0373,0;-7.1392,.0373,0;-9.5052,-2.0608,0;-8.1392,-1.6948,0;-9.8712,-.6948,0;1,4.0104,0;0,5.0104,0;0,3.0104,0;-8.5052,-.3287,0;-1,4.0104,0;-2,4.0104,0;-5,4.0104,0;-4,4.0104,0;-8.0052,.5373,0;-9.0052,-1.1948,0;0,4.0104,0;-6,4.0104,0;-3,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2558,.967,0;-8.5077,2.2672,0;-5.5026,2.2695,0;-7.7564,3.5707,0;-9.1212,.6043,0;-8.6212,1.4703,0;-9.3042,1.2873,0;-7.3892,-.3957,0;-6.8892,.4703,0;-6.7062,-.2127,0;-9.9382,-1.8108,0;-9.0722,-2.3108,0;-9.7552,-2.4938,0;-7.8892,-1.2618,0;-8.3892,-2.1278,0;-7.7062,-1.9448,0;-10.1212,-1.1278,0;-9.6212,-.2618,0;-10.3042,-.4448,0;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;.5,3.0104,0;-.5,3.0104,0;-8.9382,-.0787,0;-8.0722,-.5787,0;-1,3.5104,0;-1,4.5104,0;-2,4.5104,0;-2,3.5104,0;-5,4.5104,0;-5,3.5104,0;-4,3.5104,0;-4,4.5104,0;

Duplicates DB11125

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11125.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11125.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11125.sdf

Formula	C₂₇H₄₂NO₂
MW	412.63
InChIKey	SIYLLGKDQZGJHK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7
logP	6.0724
PSA	18.46
MR	127.96
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.26349
PM7_Total_Energy_ev	-4653.26106
PM7_Electronic_Energy_ev	-43337.60011
PM7_Dipole_Debye	24.92351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.335
PM7_LUMO_Energy_ev	-4.049
PM7_COSMO_Area_square_ang	484.67
PM7_COSMO_Volue_cubic_ang	579.46
PM7_Electron_Affinity_ev	4.049
PM7_Ionization_Energy_ev	10.335
PM7_Energy_Gap_ev	6.286
PM7_Global_Hardness_ev	3.143
PM7_Global_Softness_ev	0.3181673560292714
PM7_Chemical_Potential_ev	-7.192
PM7_Electronigativity_ev	7.192
PM7_Back_Donation_Energy_ev	-0.78575
PM7_Electrophilicity_ev	8.228581609926822
OPENEYE_Name	benzyl-dimethyl-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium
SMILES	c1ccc(cc1)C[N+](C)(C)CCOCCOc2ccc(cc2)C(C)(C)CC(C)(C)C
Canonical_SMILES	CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C
InChI	1/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
InChI_3D	1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
AuxInfo	1/0/N:15,16,17,13,14,18,19,1,2,3,4,5,6,7,8,9,22,23,25,24,20,21,10,11,12,27,26,28,30,29/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:28+1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;s10;;;s22;;s24;s11s13s14s21;s15s16s17s21;s18s19s20s22;s12s24;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.5052,1.4004,0;-8.0077,2.2679,0;-6.0026,2.2709,0;-7.5051,3.1384,0;0,2.0104,0;-7.5052,1.4033,0;-6.5,3.1444,0;-8.8712,1.0373,0;-7.1392,.0373,0;-9.5052,-2.0608,0;-8.1392,-1.6948,0;-9.8712,-.6948,0;1,4.0104,0;0,5.0104,0;0,3.0104,0;-8.5052,-.3287,0;-1,4.0104,0;-2,4.0104,0;-5,4.0104,0;-4,4.0104,0;-8.0052,.5373,0;-9.0052,-1.1948,0;0,4.0104,0;-6,4.0104,0;-3,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2558,.967,0;-8.5077,2.2672,0;-5.5026,2.2695,0;-7.7564,3.5707,0;-9.1212,.6043,0;-8.6212,1.4703,0;-9.3042,1.2873,0;-7.3892,-.3957,0;-6.8892,.4703,0;-6.7062,-.2127,0;-9.9382,-1.8108,0;-9.0722,-2.3108,0;-9.7552,-2.4938,0;-7.8892,-1.2618,0;-8.3892,-2.1278,0;-7.7062,-1.9448,0;-10.1212,-1.1278,0;-9.6212,-.2618,0;-10.3042,-.4448,0;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;.5,3.0104,0;-.5,3.0104,0;-8.9382,-.0787,0;-8.0722,-.5787,0;-1,3.5104,0;-1,4.5104,0;-2,4.5104,0;-2,3.5104,0;-5,4.5104,0;-5,3.5104,0;-4,3.5104,0;-4,4.5104,0;
Duplicates	DB11125
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11125.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11125.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11125.sdf