CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13462 (11210)

Formula C₁₇H₂₂NO

MW 256.37

InChIKey AVWWVJUMXRXPNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.342

PSA 9.23

MR 79.0234

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.25427

PM7_Total_Energy_ev -2859.00803

PM7_Electronic_Energy_ev -20547.93967

PM7_Dipole_Debye 7.81595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.603

PM7_LUMO_Energy_ev -4.21

PM7_COSMO_Area_square_ang 310.66

PM7_COSMO_Volue_cubic_ang 347.21

PM7_Electron_Affinity_ev 4.21

PM7_Ionization_Energy_ev 11.603

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -7.9065

PM7_Electronigativity_ev 7.9065

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 8.45566647504396

OPENEYE_Name benzyl-dimethyl-(2-phenoxyethyl)ammonium

SMILES c1ccc(cc1)C[N+](C)(C)CCOc2ccccc2

Canonical_SMILES C[N+](Cc1ccccc1)(CCOc1ccccc1)C

InChI 1/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1

InChI_3D 1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,16,17,15,11,12,18,19/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:18+1/rA:41nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;;s16;s13s14s15s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-4.5052,1.4033,0;-.8675,.4975,0;.8675,.4975,0;-3.5052,1.4004,0;-5.0077,2.2679,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0026,2.2709,0;-4.5051,3.1384,0;0,2.0104,0;-3.5,3.1444,0;1,4.0104,0;0,5.0104,0;0,3.0104,0;-1,4.0104,0;-2,4.0104,0;0,4.0104,0;-3,4.0104,0;0,-.5,0;-4.7552,.9703,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2558,.967,0;-5.5077,2.2672,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5026,2.2695,0;-4.7564,3.5707,0;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;-1,3.5104,0;-1,4.5104,0;-2,4.5104,0;-2,3.5104,0;

Duplicates DB13462

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13462.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13462.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13462.sdf

Formula	C₁₇H₂₂NO
MW	256.37
InChIKey	AVWWVJUMXRXPNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.342
PSA	9.23
MR	79.0234
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.25427
PM7_Total_Energy_ev	-2859.00803
PM7_Electronic_Energy_ev	-20547.93967
PM7_Dipole_Debye	7.81595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.603
PM7_LUMO_Energy_ev	-4.21
PM7_COSMO_Area_square_ang	310.66
PM7_COSMO_Volue_cubic_ang	347.21
PM7_Electron_Affinity_ev	4.21
PM7_Ionization_Energy_ev	11.603
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-7.9065
PM7_Electronigativity_ev	7.9065
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	8.45566647504396
OPENEYE_Name	benzyl-dimethyl-(2-phenoxyethyl)ammonium
SMILES	c1ccc(cc1)C[N+](C)(C)CCOc2ccccc2
Canonical_SMILES	C[N+](Cc1ccccc1)(CCOc1ccccc1)C
InChI	1/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1
InChI_3D	1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,16,17,15,11,12,18,19/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:18+1/rA:41nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;;s16;s13s14s15s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-4.5052,1.4033,0;-.8675,.4975,0;.8675,.4975,0;-3.5052,1.4004,0;-5.0077,2.2679,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0026,2.2709,0;-4.5051,3.1384,0;0,2.0104,0;-3.5,3.1444,0;1,4.0104,0;0,5.0104,0;0,3.0104,0;-1,4.0104,0;-2,4.0104,0;0,4.0104,0;-3,4.0104,0;0,-.5,0;-4.7552,.9703,0;-1.3001,.2469,0;1.3001,.2469,0;-3.2558,.967,0;-5.5077,2.2672,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5026,2.2695,0;-4.7564,3.5707,0;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;-1,3.5104,0;-1,4.5104,0;-2,4.5104,0;-2,3.5104,0;
Duplicates	DB13462
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13462.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13462.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13462.sdf