CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13413_s0_p0 (11160)

Formula C₁₇H₂₄N₂O₂

MW 288.39

InChIKey BFMBKRQFMIILCH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.4217

PSA 49.41

MR 87.2597

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.84866

PM7_Total_Energy_ev -3375.74196

PM7_Electronic_Energy_ev -26385.49475

PM7_Dipole_Debye 2.69323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 322.47

PM7_COSMO_Volue_cubic_ang 375.17

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -4.457

PM7_Electronigativity_ev 4.457

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 2.2997046770085667

OPENEYE_Name (3~{S})-3-[2-(diethylamino)ethyl]-3-phenyl-piperidine-2,6-dione

SMILES c1ccc(cc1)C2(C(=O)NC(=O)CC2)CCN(CC)CC

Canonical_SMILES CCN(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)/f/h18H

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)/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:45cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.1468,-3.0386,0;1.1618,-2.8659,0;2.7933,-2.2757,0;.8198,-1.9207,0;2.4513,-1.3304,0;1.4629,-1.1481,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;5.8453,-.3882,0;5.247,3.0238,0;2.5912,.7997,0;5.2032,.3784,0;4.9041,2.0845,0;3.5762,.9724,0;0,2.0104,0;4.5612,1.1451,0;-1.735,2.0001,0;1.735,2.0001,0;2.3169,-3.5088,0;.8402,-3.2488,0;3.2854,-2.3641,0;.3273,-1.8343,0;2.7746,-.949,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;6.2286,-.0672,0;5.4619,-.7092,0;6.1663,-.7716,0;4.7773,3.1953,0;5.7167,2.8524,0;5.4185,3.4935,0;2.6776,.3072,0;2.5049,1.2922,0;5.5865,.6995,0;4.8199,.0574,0;4.4344,2.2559,0;5.3738,1.913,0;3.6625,.4799,0;3.4898,1.4649,0;0,2.5104,0;

Duplicates DB13413_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13413_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13413_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13413_s0_p0.sdf

Formula	C₁₇H₂₄N₂O₂
MW	288.39
InChIKey	BFMBKRQFMIILCH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.4217
PSA	49.41
MR	87.2597
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.84866
PM7_Total_Energy_ev	-3375.74196
PM7_Electronic_Energy_ev	-26385.49475
PM7_Dipole_Debye	2.69323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	322.47
PM7_COSMO_Volue_cubic_ang	375.17
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-4.457
PM7_Electronigativity_ev	4.457
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	2.2997046770085667
OPENEYE_Name	(3~{S})-3-[2-(diethylamino)ethyl]-3-phenyl-piperidine-2,6-dione
SMILES	c1ccc(cc1)C2(C(=O)NC(=O)CC2)CCN(CC)CC
Canonical_SMILES	CCN(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)/f/h18H
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)/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:45cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.1468,-3.0386,0;1.1618,-2.8659,0;2.7933,-2.2757,0;.8198,-1.9207,0;2.4513,-1.3304,0;1.4629,-1.1481,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;5.8453,-.3882,0;5.247,3.0238,0;2.5912,.7997,0;5.2032,.3784,0;4.9041,2.0845,0;3.5762,.9724,0;0,2.0104,0;4.5612,1.1451,0;-1.735,2.0001,0;1.735,2.0001,0;2.3169,-3.5088,0;.8402,-3.2488,0;3.2854,-2.3641,0;.3273,-1.8343,0;2.7746,-.949,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;6.2286,-.0672,0;5.4619,-.7092,0;6.1663,-.7716,0;4.7773,3.1953,0;5.7167,2.8524,0;5.4185,3.4935,0;2.6776,.3072,0;2.5049,1.2922,0;5.5865,.6995,0;4.8199,.0574,0;4.4344,2.2559,0;5.3738,1.913,0;3.6625,.4799,0;3.4898,1.4649,0;0,2.5104,0;
Duplicates	DB13413_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13413_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13413_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13413_s0_p0.sdf