CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13288_p0 (11022)

Formula C₁₆H₂₈N₂O₂

MW 280.41

InChIKey UXQDWARBDDDTKG-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.0405

PSA 41.57

MR 79.7047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.81823

PM7_Total_Energy_ev -3306.90228

PM7_Electronic_Energy_ev -25329.50533

PM7_Dipole_Debye 3.66623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev 1.433

PM7_COSMO_Area_square_ang 324.97

PM7_COSMO_Volue_cubic_ang 363.74

PM7_Electron_Affinity_ev -1.433

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 10.306

PM7_Global_Hardness_ev 5.153

PM7_Global_Softness_ev 0.19406171162429653

PM7_Chemical_Potential_ev -3.72

PM7_Electronigativity_ev 3.72

PM7_Back_Donation_Energy_ev -1.28825

PM7_Electrophilicity_ev 1.3427517950708325

OPENEYE_Name ~{N}-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]acetamide

SMILES C(=O)(COCCN(C)C)NC12CC3CC(C1)CC(C3)C2

Canonical_SMILES CN(CCOCC(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)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)/f/h17H

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)/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:48nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.4698,3.8317,0;5.5149,5.5632,0;.9939,4.8145,0;3.9929,4.7365,0;2.9932,4.7625,0;1.8206,3.2925,0;4.9925,4.7105,0;.0891,3.3375,0;1.9935,4.7885,0;-.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;5.0305,3.5931,0;5.9092,4.0704,0;5.7085,3.3924,0;5.9412,5.302,0;5.0885,5.8244,0;5.7761,5.9896,0;1.0069,5.3143,0;.494,4.8275,0;3.9799,4.2366,0;4.0059,5.2363,0;3.0062,5.2623,0;2.9802,4.2626,0;2.26,3.5311,0;

Duplicates DB13288_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13288_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13288_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13288_p0.sdf

Formula	C₁₆H₂₈N₂O₂
MW	280.41
InChIKey	UXQDWARBDDDTKG-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.0405
PSA	41.57
MR	79.7047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.81823
PM7_Total_Energy_ev	-3306.90228
PM7_Electronic_Energy_ev	-25329.50533
PM7_Dipole_Debye	3.66623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	1.433
PM7_COSMO_Area_square_ang	324.97
PM7_COSMO_Volue_cubic_ang	363.74
PM7_Electron_Affinity_ev	-1.433
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	10.306
PM7_Global_Hardness_ev	5.153
PM7_Global_Softness_ev	0.19406171162429653
PM7_Chemical_Potential_ev	-3.72
PM7_Electronigativity_ev	3.72
PM7_Back_Donation_Energy_ev	-1.28825
PM7_Electrophilicity_ev	1.3427517950708325
OPENEYE_Name	~{N}-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]acetamide
SMILES	C(=O)(COCCN(C)C)NC12CC3CC(C1)CC(C3)C2
Canonical_SMILES	CN(CCOCC(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)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)/f/h17H
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)/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:48nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.4698,3.8317,0;5.5149,5.5632,0;.9939,4.8145,0;3.9929,4.7365,0;2.9932,4.7625,0;1.8206,3.2925,0;4.9925,4.7105,0;.0891,3.3375,0;1.9935,4.7885,0;-.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;5.0305,3.5931,0;5.9092,4.0704,0;5.7085,3.3924,0;5.9412,5.302,0;5.0885,5.8244,0;5.7761,5.9896,0;1.0069,5.3143,0;.494,4.8275,0;3.9799,4.2366,0;4.0059,5.2363,0;3.0062,5.2623,0;2.9802,4.2626,0;2.26,3.5311,0;
Duplicates	DB13288_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13288_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13288_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13288_p0.sdf