CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100774_s0_p7 (817)

Formula C₁₆H₂₆NO₂

MW 264.39

InChIKey FQBGTANVOKCHQY-LKVZSPPDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 1.2284

PSA 33.9

MR 79.5955

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.32534

PM7_Total_Energy_ev -3086.89179

PM7_Electronic_Energy_ev -23969.57253

PM7_Dipole_Debye 9.87245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.807

PM7_LUMO_Energy_ev -3.675

PM7_COSMO_Area_square_ang 306.16

PM7_COSMO_Volue_cubic_ang 357.33

PM7_Electron_Affinity_ev 3.675

PM7_Ionization_Energy_ev 11.807

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -7.741

PM7_Electronigativity_ev 7.741

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 7.368799926217413

OPENEYE_Name [(2~{S})-2-(1-hydroxycyclopentyl)-2-(4-methoxyphenyl)ethyl]-dimethyl-ammonium

SMILES c1cc(ccc1C(C2(CCCC2)O)C[NH+](C)C)OC

Canonical_SMILES COc1ccc(cc1)[C@H](C1(O)CCCC1)C[NH+](C)C

InChI 1/C16H25NO2/c1-17(2)12-15(16(18)10-4-5-11-16)13-6-8-14(19-3)9-7-13/h6-9,15,18H,4-5,10-12H2,1-3H3/p+1/fC16H26NO2/h17H/q+1

InChI_3D 1S/C16H25NO2/c1-17(2)12-15(16(18)10-4-5-11-16)13-6-8-14(19-3)9-7-13/h6-9,15,18H,4-5,10-12H2,1-3H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:12,13,14,7,8,1,2,3,4,9,10,15,5,6,16,11,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9s10;;;;;s5s11s15;s12s13s15;s11;s6s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5585,-3.1511,0;-3.23,-2.4078,0;-1.6435,-2.7443,0;-2.7275,-1.5381,0;-1.75,-1.75,0;2,-2.75,0;3,-1.75,0;-.866,3.5104,0;1,-1.75,0;0,-1.75,0;2,-1.75,0;-1.6435,-.7557,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9628,-3.4453,0;-2.3085,-3.584,0;-3.6346,-2.1141,0;-3.5642,-2.7797,0;-1.4888,-3.2198,0;-1.1545,-2.6398,0;-2.5717,-1.063,0;-3.184,-1.334,0;1.5,-2.75,0;2.5,-2.75,0;2,-3.25,0;3,-2.25,0;3,-1.25,0;3.5,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;-1.1863,-.5532,0;2,-1.25,0;

Duplicates CHEMBL100774_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100774_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100774_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100774_s0_p7.sdf

Formula	C₁₆H₂₆NO₂
MW	264.39
InChIKey	FQBGTANVOKCHQY-LKVZSPPDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	1.2284
PSA	33.9
MR	79.5955
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.32534
PM7_Total_Energy_ev	-3086.89179
PM7_Electronic_Energy_ev	-23969.57253
PM7_Dipole_Debye	9.87245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.807
PM7_LUMO_Energy_ev	-3.675
PM7_COSMO_Area_square_ang	306.16
PM7_COSMO_Volue_cubic_ang	357.33
PM7_Electron_Affinity_ev	3.675
PM7_Ionization_Energy_ev	11.807
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-7.741
PM7_Electronigativity_ev	7.741
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	7.368799926217413
OPENEYE_Name	[(2~{S})-2-(1-hydroxycyclopentyl)-2-(4-methoxyphenyl)ethyl]-dimethyl-ammonium
SMILES	c1cc(ccc1C(C2(CCCC2)O)C[NH+](C)C)OC
Canonical_SMILES	COc1ccc(cc1)[C@H](C1(O)CCCC1)C[NH+](C)C
InChI	1/C16H25NO2/c1-17(2)12-15(16(18)10-4-5-11-16)13-6-8-14(19-3)9-7-13/h6-9,15,18H,4-5,10-12H2,1-3H3/p+1/fC16H26NO2/h17H/q+1
InChI_3D	1S/C16H25NO2/c1-17(2)12-15(16(18)10-4-5-11-16)13-6-8-14(19-3)9-7-13/h6-9,15,18H,4-5,10-12H2,1-3H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:12,13,14,7,8,1,2,3,4,9,10,15,5,6,16,11,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9s10;;;;;s5s11s15;s12s13s15;s11;s6s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5585,-3.1511,0;-3.23,-2.4078,0;-1.6435,-2.7443,0;-2.7275,-1.5381,0;-1.75,-1.75,0;2,-2.75,0;3,-1.75,0;-.866,3.5104,0;1,-1.75,0;0,-1.75,0;2,-1.75,0;-1.6435,-.7557,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9628,-3.4453,0;-2.3085,-3.584,0;-3.6346,-2.1141,0;-3.5642,-2.7797,0;-1.4888,-3.2198,0;-1.1545,-2.6398,0;-2.5717,-1.063,0;-3.184,-1.334,0;1.5,-2.75,0;2.5,-2.75,0;2,-3.25,0;3,-2.25,0;3,-1.25,0;3.5,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;-1.1863,-.5532,0;2,-1.25,0;
Duplicates	CHEMBL100774_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100774_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100774_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100774_s0_p7.sdf