CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11160_p7 (9047)

Formula C₁₇H₂₂NO

MW 256.37

InChIKey IZRPKIZLIFYYKR-AXHCDRICNA-O

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 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 1.8007

PSA 13.67

MR 80.9617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.79995

PM7_Total_Energy_ev -2859.05802

PM7_Electronic_Energy_ev -20704.48873

PM7_Dipole_Debye 20.62363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.316

PM7_LUMO_Energy_ev -4.352

PM7_COSMO_Area_square_ang 315.82

PM7_COSMO_Volue_cubic_ang 350.49

PM7_Electron_Affinity_ev 4.352

PM7_Ionization_Energy_ev 11.316

PM7_Energy_Gap_ev 6.964

PM7_Global_Hardness_ev 3.482

PM7_Global_Softness_ev 0.2871912693854107

PM7_Chemical_Potential_ev -7.834

PM7_Electronigativity_ev 7.834

PM7_Back_Donation_Energy_ev -0.8705

PM7_Electrophilicity_ev 8.812687535898908

OPENEYE_Name 2-(2-benzylphenoxy)ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)Cc2ccccc2OCC[NH+](C)C

Canonical_SMILES C[NH+](CCOc1ccccc1Cc1ccccc1)C

InChI 1/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1/fC17H22NO/h18H/q+1

InChI_3D 1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,16,17,15,10,11,12,18,19/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s10s11;;s16;s13s14s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;.8721,5.5105,0;.0089,6.0155,0;-.8675,1.5027,0;.8675,1.5027,0;.872,4.5104,0;-.8631,5.5155,0;0,2.0104,0;0,4.0104,0;-.872,4.5104,0;-3.8305,6.3852,0;-5.1976,6.0232,0;0,3.0104,0;-3.4686,5.0181,0;-2.604,4.5155,0;-4.3331,5.5206,0;-1.7395,4.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3058,5.7592,0;.0111,6.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,4.2598,0;-1.2946,5.7681,0;-3.3983,6.1339,0;-4.2628,6.6364,0;-3.5793,6.8174,0;-4.9464,6.4554,0;-5.6299,6.2744,0;-5.4489,5.5909,0;.5,3.0104,0;-.5,3.0104,0;-3.2173,5.4503,0;-3.7198,4.5858,0;-2.8553,4.0832,0;-2.3527,4.9478,0;-4.5844,5.0883,0;

Duplicates DB11160_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11160_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11160_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11160_p7.sdf

Formula	C₁₇H₂₂NO
MW	256.37
InChIKey	IZRPKIZLIFYYKR-AXHCDRICNA-O
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	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	1.8007
PSA	13.67
MR	80.9617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.79995
PM7_Total_Energy_ev	-2859.05802
PM7_Electronic_Energy_ev	-20704.48873
PM7_Dipole_Debye	20.62363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.316
PM7_LUMO_Energy_ev	-4.352
PM7_COSMO_Area_square_ang	315.82
PM7_COSMO_Volue_cubic_ang	350.49
PM7_Electron_Affinity_ev	4.352
PM7_Ionization_Energy_ev	11.316
PM7_Energy_Gap_ev	6.964
PM7_Global_Hardness_ev	3.482
PM7_Global_Softness_ev	0.2871912693854107
PM7_Chemical_Potential_ev	-7.834
PM7_Electronigativity_ev	7.834
PM7_Back_Donation_Energy_ev	-0.8705
PM7_Electrophilicity_ev	8.812687535898908
OPENEYE_Name	2-(2-benzylphenoxy)ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)Cc2ccccc2OCC[NH+](C)C
Canonical_SMILES	C[NH+](CCOc1ccccc1Cc1ccccc1)C
InChI	1/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1/fC17H22NO/h18H/q+1
InChI_3D	1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,16,17,15,10,11,12,18,19/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s10s11;;s16;s13s14s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;.8721,5.5105,0;.0089,6.0155,0;-.8675,1.5027,0;.8675,1.5027,0;.872,4.5104,0;-.8631,5.5155,0;0,2.0104,0;0,4.0104,0;-.872,4.5104,0;-3.8305,6.3852,0;-5.1976,6.0232,0;0,3.0104,0;-3.4686,5.0181,0;-2.604,4.5155,0;-4.3331,5.5206,0;-1.7395,4.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3058,5.7592,0;.0111,6.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,4.2598,0;-1.2946,5.7681,0;-3.3983,6.1339,0;-4.2628,6.6364,0;-3.5793,6.8174,0;-4.9464,6.4554,0;-5.6299,6.2744,0;-5.4489,5.5909,0;.5,3.0104,0;-.5,3.0104,0;-3.2173,5.4503,0;-3.7198,4.5858,0;-2.8553,4.0832,0;-2.3527,4.9478,0;-4.5844,5.0883,0;
Duplicates	DB11160_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11160_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11160_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11160_p7.sdf