CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08997_p0 (8630)

Formula C₂₃H₂₆N₂O₂

MW 362.47

InChIKey LQQIVYSCPWCSSD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

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 3.76

logP 3.5399

PSA 49.41

MR 113.548

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.44505

PM7_Total_Energy_ev -4139.23926

PM7_Electronic_Energy_ev -35740.18023

PM7_Dipole_Debye 3.84209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 379.2

PM7_COSMO_Volue_cubic_ang 455.18

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -4.5195

PM7_Electronigativity_ev 4.5195

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 2.348612193859952

OPENEYE_Name (3~{S})-3-(1-benzyl-4-piperidyl)-3-phenyl-piperidine-2,6-dione

SMILES c1ccc(cc1)C2(C(=O)NC(=O)CC2)C3CCN(CC3)Cc4ccccc4

Canonical_SMILES O=C1CC[C@](C(=O)N1)(C1CCN(CC1)Cc1ccccc1)c1ccccc1

InChI 1/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/f/h24H

InChI_3D 1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,15,17,18,16,19,20,23,12,11,21,13,14,22,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s15;;;s17;s18;s17s18;s11s14s16s21;s12;s13s14;s19s20s23;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;/rC:4.5714,1.1469,0;-.6018,-6.8038,0;4.2312,.2065,0;3.9316,1.9155,0;-1.2461,-6.039,0;.3837,-6.634,0;3.2411,.0329,0;2.9415,1.7419,0;-.9014,-5.0948,0;.7284,-5.6897,0;2.5912,.7997,0;.0876,-4.9153,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;2.1071,-1.9129,0;.4774,-1.318,0;1.7624,-2.8572,0;.1326,-2.2622,0;1.4629,-1.1481,0;.8675,.4975,0;.4305,-3.976,0;0,2.0104,0;.7734,-3.0366,0;-1.735,2.0001,0;1.735,2.0001,0;5.0639,1.2333,0;-.7733,-7.2735,0;4.5528,-.1763,0;4.1037,2.3849,0;-1.7385,-6.1261,0;.7041,-7.0178,0;3.071,-.4373,0;2.6216,2.1261,0;-1.2236,-4.7124,0;1.2211,-5.6048,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;2.4282,-1.5296,0;2.5402,-2.1629,0;-.0149,-1.2302,0;.4788,-.818,0;2.2549,-2.9435,0;1.7639,-3.3572,0;-.1906,-2.6436,0;-.2996,-2.0109,0;1.8959,-.8981,0;-.0392,-3.8045,0;.9002,-4.1474,0;0,2.5104,0;

Duplicates DB08997_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08997_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08997_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08997_p0.sdf

Formula	C₂₃H₂₆N₂O₂
MW	362.47
InChIKey	LQQIVYSCPWCSSD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
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	3.76
logP	3.5399
PSA	49.41
MR	113.548
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.44505
PM7_Total_Energy_ev	-4139.23926
PM7_Electronic_Energy_ev	-35740.18023
PM7_Dipole_Debye	3.84209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	379.2
PM7_COSMO_Volue_cubic_ang	455.18
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-4.5195
PM7_Electronigativity_ev	4.5195
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	2.348612193859952
OPENEYE_Name	(3~{S})-3-(1-benzyl-4-piperidyl)-3-phenyl-piperidine-2,6-dione
SMILES	c1ccc(cc1)C2(C(=O)NC(=O)CC2)C3CCN(CC3)Cc4ccccc4
Canonical_SMILES	O=C1CC[C@](C(=O)N1)(C1CCN(CC1)Cc1ccccc1)c1ccccc1
InChI	1/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/f/h24H
InChI_3D	1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,15,17,18,16,19,20,23,12,11,21,13,14,22,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s15;;;s17;s18;s17s18;s11s14s16s21;s12;s13s14;s19s20s23;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;/rC:4.5714,1.1469,0;-.6018,-6.8038,0;4.2312,.2065,0;3.9316,1.9155,0;-1.2461,-6.039,0;.3837,-6.634,0;3.2411,.0329,0;2.9415,1.7419,0;-.9014,-5.0948,0;.7284,-5.6897,0;2.5912,.7997,0;.0876,-4.9153,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;2.1071,-1.9129,0;.4774,-1.318,0;1.7624,-2.8572,0;.1326,-2.2622,0;1.4629,-1.1481,0;.8675,.4975,0;.4305,-3.976,0;0,2.0104,0;.7734,-3.0366,0;-1.735,2.0001,0;1.735,2.0001,0;5.0639,1.2333,0;-.7733,-7.2735,0;4.5528,-.1763,0;4.1037,2.3849,0;-1.7385,-6.1261,0;.7041,-7.0178,0;3.071,-.4373,0;2.6216,2.1261,0;-1.2236,-4.7124,0;1.2211,-5.6048,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;2.4282,-1.5296,0;2.5402,-2.1629,0;-.0149,-1.2302,0;.4788,-.818,0;2.2549,-2.9435,0;1.7639,-3.3572,0;-.1906,-2.6436,0;-.2996,-2.0109,0;1.8959,-.8981,0;-.0392,-3.8045,0;.9002,-4.1474,0;0,2.5104,0;
Duplicates	DB08997_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08997_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08997_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08997_p0.sdf