CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13550_p7 (11307)

Formula C₁₈H₂₄NO

MW 270.39

InChIKey QSQQPMHPCBLLGX-ZEUBEHDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 2.6296

PSA 25.84

MR 85.6744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.91292

PM7_Total_Energy_ev -3009.23817

PM7_Electronic_Energy_ev -22020.79364

PM7_Dipole_Debye 29.41383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.794

PM7_LUMO_Energy_ev -4.206

PM7_COSMO_Area_square_ang 339.4

PM7_COSMO_Volue_cubic_ang 371.19

PM7_Electron_Affinity_ev 4.206

PM7_Ionization_Energy_ev 10.794

PM7_Energy_Gap_ev 6.588

PM7_Global_Hardness_ev 3.294

PM7_Global_Softness_ev 0.3035822707953855

PM7_Chemical_Potential_ev -7.5

PM7_Electronigativity_ev 7.5

PM7_Back_Donation_Energy_ev -0.8235

PM7_Electrophilicity_ev 8.53825136612022

OPENEYE_Name 4-(2-benzylphenoxy)butyl-methyl-ammonium

SMILES c1ccc(cc1)Cc2ccccc2OCCCC[NH2+]C

Canonical_SMILES C[NH2+]CCCCOc1ccccc1Cc1ccccc1

InChI 1/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3/p+1/fC18H24NO/h19H/q+1

InChI_3D 1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3/p+1

AuxInfo 1/1/N:13,1,2,3,4,5,15,16,6,7,8,9,17,18,14,10,11,12,19,20/E:(3,4)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10s11;;s15;s15;s16;s13s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/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;-6.9267,7.0283,0;0,3.0104,0;-4.3331,5.5206,0;-3.4686,5.0181,0;-5.1976,6.0232,0;-2.604,4.5155,0;-6.0622,6.5257,0;-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;-7.178,6.596,0;-6.6755,7.4606,0;-7.359,7.2796,0;.5,3.0104,0;-.5,3.0104,0;-4.0818,5.9529,0;-4.5844,5.0883,0;-3.7198,4.5858,0;-3.2173,5.4503,0;-4.9464,6.4554,0;-5.4489,5.5909,0;-2.8553,4.0832,0;-2.3527,4.9478,0;-5.8109,6.958,0;-6.3135,6.0935,0;

Duplicates DB13550_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13550_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13550_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13550_p7.sdf

Formula	C₁₈H₂₄NO
MW	270.39
InChIKey	QSQQPMHPCBLLGX-ZEUBEHDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	2.6296
PSA	25.84
MR	85.6744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.91292
PM7_Total_Energy_ev	-3009.23817
PM7_Electronic_Energy_ev	-22020.79364
PM7_Dipole_Debye	29.41383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.794
PM7_LUMO_Energy_ev	-4.206
PM7_COSMO_Area_square_ang	339.4
PM7_COSMO_Volue_cubic_ang	371.19
PM7_Electron_Affinity_ev	4.206
PM7_Ionization_Energy_ev	10.794
PM7_Energy_Gap_ev	6.588
PM7_Global_Hardness_ev	3.294
PM7_Global_Softness_ev	0.3035822707953855
PM7_Chemical_Potential_ev	-7.5
PM7_Electronigativity_ev	7.5
PM7_Back_Donation_Energy_ev	-0.8235
PM7_Electrophilicity_ev	8.53825136612022
OPENEYE_Name	4-(2-benzylphenoxy)butyl-methyl-ammonium
SMILES	c1ccc(cc1)Cc2ccccc2OCCCC[NH2+]C
Canonical_SMILES	C[NH2+]CCCCOc1ccccc1Cc1ccccc1
InChI	1/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3/p+1/fC18H24NO/h19H/q+1
InChI_3D	1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3/p+1
AuxInfo	1/1/N:13,1,2,3,4,5,15,16,6,7,8,9,17,18,14,10,11,12,19,20/E:(3,4)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10s11;;s15;s15;s16;s13s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/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;-6.9267,7.0283,0;0,3.0104,0;-4.3331,5.5206,0;-3.4686,5.0181,0;-5.1976,6.0232,0;-2.604,4.5155,0;-6.0622,6.5257,0;-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;-7.178,6.596,0;-6.6755,7.4606,0;-7.359,7.2796,0;.5,3.0104,0;-.5,3.0104,0;-4.0818,5.9529,0;-4.5844,5.0883,0;-3.7198,4.5858,0;-3.2173,5.4503,0;-4.9464,6.4554,0;-5.4489,5.5909,0;-2.8553,4.0832,0;-2.3527,4.9478,0;-5.8109,6.958,0;-6.3135,6.0935,0;
Duplicates	DB13550_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13550_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13550_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13550_p7.sdf