CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13413_s0_p7 (11161)

Formula C₁₇H₂₅N₂O₂

MW 289.4

InChIKey BFMBKRQFMIILCH-VDJXKNLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 1.0046

PSA 50.61

MR 88.5174

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.04452

PM7_Total_Energy_ev -3383.21051

PM7_Electronic_Energy_ev -26859.1975

PM7_Dipole_Debye 14.9356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.407

PM7_LUMO_Energy_ev -3.701

PM7_COSMO_Area_square_ang 322.8

PM7_COSMO_Volue_cubic_ang 377.47

PM7_Electron_Affinity_ev 3.701

PM7_Ionization_Energy_ev 12.407

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -8.054

PM7_Electronigativity_ev 8.054

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 7.45082885366414

OPENEYE_Name 2-[(3~{S})-2,6-dioxo-3-phenyl-3-piperidyl]ethyl-diethyl-ammonium

SMILES c1ccc(cc1)C2(C(=O)NC(=O)CC2)CC[NH+](CC)CC

Canonical_SMILES CC[NH+](CC[C@@]1(CCC(=O)NC1=O)c1ccccc1)CC

InChI 1/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)/p+1/fC17H25N2O2/h18-19H/q+1

InChI_3D 1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)/p+1/t17-/m0/s1

AuxInfo 1/1/N:12,13,15,16,1,2,3,4,5,9,10,14,17,6,7,8,11,18,19,20,21/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s6s8s10;;;s11;s12;s13;s14;s7s8;s15s16s17;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:4.5714,1.1469,0;4.2312,.2065,0;3.9316,1.9155,0;3.2411,.0329,0;2.9415,1.7419,0;2.5912,.7997,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.2626,-3.7092,0;2.8237,-4.9095,0;1.4629,-1.1481,0;1.2029,-3.369,0;2.4835,-3.9692,0;1.8031,-2.0885,0;0,2.0104,0;2.1433,-3.0288,0;-1.735,2.0001,0;1.735,2.0001,0;5.0639,1.2333,0;4.5528,-.1763,0;4.1037,2.3849,0;3.071,-.4373,0;2.6216,2.1261,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;.0925,-3.239,0;.4327,-4.1794,0;-.2076,-3.8793,0;2.3535,-5.0796,0;3.2938,-4.7394,0;2.9938,-5.3797,0;.9927,-1.3182,0;1.933,-.978,0;1.373,-3.8392,0;1.0328,-2.8988,0;2.0133,-4.1393,0;2.9536,-3.7991,0;1.3329,-2.2586,0;2.2732,-1.9184,0;0,2.5104,0;2.6134,-2.8587,0;

Duplicates DB13413_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13413_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13413_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13413_s0_p7.sdf

Formula	C₁₇H₂₅N₂O₂
MW	289.4
InChIKey	BFMBKRQFMIILCH-VDJXKNLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	1.0046
PSA	50.61
MR	88.5174
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.04452
PM7_Total_Energy_ev	-3383.21051
PM7_Electronic_Energy_ev	-26859.1975
PM7_Dipole_Debye	14.9356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.407
PM7_LUMO_Energy_ev	-3.701
PM7_COSMO_Area_square_ang	322.8
PM7_COSMO_Volue_cubic_ang	377.47
PM7_Electron_Affinity_ev	3.701
PM7_Ionization_Energy_ev	12.407
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-8.054
PM7_Electronigativity_ev	8.054
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	7.45082885366414
OPENEYE_Name	2-[(3~{S})-2,6-dioxo-3-phenyl-3-piperidyl]ethyl-diethyl-ammonium
SMILES	c1ccc(cc1)C2(C(=O)NC(=O)CC2)CC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CC[C@@]1(CCC(=O)NC1=O)c1ccccc1)CC
InChI	1/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)/p+1/fC17H25N2O2/h18-19H/q+1
InChI_3D	1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)/p+1/t17-/m0/s1
AuxInfo	1/1/N:12,13,15,16,1,2,3,4,5,9,10,14,17,6,7,8,11,18,19,20,21/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s6s8s10;;;s11;s12;s13;s14;s7s8;s15s16s17;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:4.5714,1.1469,0;4.2312,.2065,0;3.9316,1.9155,0;3.2411,.0329,0;2.9415,1.7419,0;2.5912,.7997,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.2626,-3.7092,0;2.8237,-4.9095,0;1.4629,-1.1481,0;1.2029,-3.369,0;2.4835,-3.9692,0;1.8031,-2.0885,0;0,2.0104,0;2.1433,-3.0288,0;-1.735,2.0001,0;1.735,2.0001,0;5.0639,1.2333,0;4.5528,-.1763,0;4.1037,2.3849,0;3.071,-.4373,0;2.6216,2.1261,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;.0925,-3.239,0;.4327,-4.1794,0;-.2076,-3.8793,0;2.3535,-5.0796,0;3.2938,-4.7394,0;2.9938,-5.3797,0;.9927,-1.3182,0;1.933,-.978,0;1.373,-3.8392,0;1.0328,-2.8988,0;2.0133,-4.1393,0;2.9536,-3.7991,0;1.3329,-2.2586,0;2.2732,-1.9184,0;0,2.5104,0;2.6134,-2.8587,0;
Duplicates	DB13413_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13413_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13413_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13413_s0_p7.sdf