CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13288_p7 (11023)

Formula C₁₆H₂₉N₂O₂

MW 281.42

InChIKey UXQDWARBDDDTKG-JQVGPNMMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 0.6234

PSA 42.77

MR 80.9624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.61567

PM7_Total_Energy_ev -3313.92024

PM7_Electronic_Energy_ev -25671.14195

PM7_Dipole_Debye 28.26663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.494

PM7_LUMO_Energy_ev -4.28

PM7_COSMO_Area_square_ang 327.49

PM7_COSMO_Volue_cubic_ang 369.34

PM7_Electron_Affinity_ev 4.28

PM7_Ionization_Energy_ev 11.494

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -7.887

PM7_Electronigativity_ev 7.887

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 8.622784724147492

OPENEYE_Name 2-[2-(1-adamantylamino)-2-oxo-ethoxy]ethyl-dimethyl-ammonium

SMILES C(=O)(COCC[NH+](C)C)NC12CC3CC(C1)CC(C3)C2

Canonical_SMILES O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)COCC[NH+](C)C

InChI 1/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)/p+1/fC16H29N2O2/h17-18H/q+1

InChI_3D 1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)/p+1/t12-,13+,14-,16-

AuxInfo 1/1/N:12,13,15,16,2,3,4,5,6,7,14,8,9,10,1,11,17,18,19,20/E:(1,2)(5,6,7)(8,9,10)(12,13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3s5;s2s4s6;s3s4s7;s5s6s7;;;s1;;s15;s1s11;s12s13s15;d1;s14s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:.9679,3.8148,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;.0982,8.8391,0;1.1239,9.8128,0;.9939,4.8145,0;1.0719,7.8135,0;1.0459,6.8138,0;1.8206,3.2925,0;1.0979,8.8131,0;.0891,3.3375,0;1.0199,5.8141,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;.0852,8.3393,0;.1112,9.339,0;-.4016,8.8521,0;.6241,9.8258,0;1.6237,9.7998,0;1.1369,10.3126,0;.494,4.8275,0;1.4937,4.8015,0;.5721,7.8265,0;1.5717,7.8005,0;1.5457,6.8008,0;.5461,6.8268,0;2.26,3.5311,0;1.5977,8.8001,0;

Duplicates DB13288_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13288_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13288_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13288_p7.sdf

Formula	C₁₆H₂₉N₂O₂
MW	281.42
InChIKey	UXQDWARBDDDTKG-JQVGPNMMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	0.6234
PSA	42.77
MR	80.9624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.61567
PM7_Total_Energy_ev	-3313.92024
PM7_Electronic_Energy_ev	-25671.14195
PM7_Dipole_Debye	28.26663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.494
PM7_LUMO_Energy_ev	-4.28
PM7_COSMO_Area_square_ang	327.49
PM7_COSMO_Volue_cubic_ang	369.34
PM7_Electron_Affinity_ev	4.28
PM7_Ionization_Energy_ev	11.494
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-7.887
PM7_Electronigativity_ev	7.887
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	8.622784724147492
OPENEYE_Name	2-[2-(1-adamantylamino)-2-oxo-ethoxy]ethyl-dimethyl-ammonium
SMILES	C(=O)(COCC[NH+](C)C)NC12CC3CC(C1)CC(C3)C2
Canonical_SMILES	O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)COCC[NH+](C)C
InChI	1/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)/p+1/fC16H29N2O2/h17-18H/q+1
InChI_3D	1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)/p+1/t12-,13+,14-,16-
AuxInfo	1/1/N:12,13,15,16,2,3,4,5,6,7,14,8,9,10,1,11,17,18,19,20/E:(1,2)(5,6,7)(8,9,10)(12,13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3s5;s2s4s6;s3s4s7;s5s6s7;;;s1;;s15;s1s11;s12s13s15;d1;s14s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:.9679,3.8148,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;.0982,8.8391,0;1.1239,9.8128,0;.9939,4.8145,0;1.0719,7.8135,0;1.0459,6.8138,0;1.8206,3.2925,0;1.0979,8.8131,0;.0891,3.3375,0;1.0199,5.8141,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;.0852,8.3393,0;.1112,9.339,0;-.4016,8.8521,0;.6241,9.8258,0;1.6237,9.7998,0;1.1369,10.3126,0;.494,4.8275,0;1.4937,4.8015,0;.5721,7.8265,0;1.5717,7.8005,0;1.5457,6.8008,0;.5461,6.8268,0;2.26,3.5311,0;1.5977,8.8001,0;
Duplicates	DB13288_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13288_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13288_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13288_p7.sdf