CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08997_p7 (8631)

Formula C₂₃H₂₇N₂O₂

MW 363.48

InChIKey LQQIVYSCPWCSSD-AVFRZMCWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

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 3.76

logP 3.7541

PSA 50.61

MR 114.51

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.50236

PM7_Total_Energy_ev -4146.66

PM7_Electronic_Energy_ev -36233.29313

PM7_Dipole_Debye 13.45624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.234

PM7_LUMO_Energy_ev -3.904

PM7_COSMO_Area_square_ang 379.83

PM7_COSMO_Volue_cubic_ang 458.88

PM7_Electron_Affinity_ev 3.904

PM7_Ionization_Energy_ev 12.234

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -8.069

PM7_Electronigativity_ev 8.069

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 7.816177791116447

OPENEYE_Name (3~{S})-3-(1-benzylpiperidin-1-ium-4-yl)-3-phenyl-piperidine-2,6-dione

SMILES c1ccc(cc1)C2(C(=O)NC(=O)CC2)C3CC[NH+](CC3)Cc4ccccc4

Canonical_SMILES O=C1CC[C@](C(=O)N1)([C@@H]1CC[N@H+](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)/p+1/fC23H27N2O2/h24-25H/q+1

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)/p+1/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:54cCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:4.5714,1.1469,0;2.4061,-7.5083,0;4.2312,.2065,0;3.9316,1.9155,0;1.4205,-7.3385,0;3.0503,-6.7434,0;3.2411,.0329,0;2.9415,1.7419,0;1.0758,-6.3942,0;2.7056,-5.7992,0;2.5912,.7997,0;1.7166,-5.6198,0;-.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;1.3736,-4.6805,0;0,2.0104,0;.7734,-3.0366,0;-1.735,2.0001,0;1.735,2.0001,0;5.0639,1.2333,0;2.5775,-7.978,0;4.5528,-.1763,0;4.1037,2.3849,0;1.1001,-7.7223,0;3.5427,-6.8305,0;3.071,-.4373,0;2.6216,2.1261,0;.5831,-6.3094,0;3.0277,-5.4168,0;-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;.9039,-4.852,0;1.8433,-4.509,0;0,2.5104,0;.3397,-3.2853,0;

Duplicates DB08997_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08997_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08997_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08997_p7.sdf

Formula	C₂₃H₂₇N₂O₂
MW	363.48
InChIKey	LQQIVYSCPWCSSD-AVFRZMCWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
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	3.76
logP	3.7541
PSA	50.61
MR	114.51
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.50236
PM7_Total_Energy_ev	-4146.66
PM7_Electronic_Energy_ev	-36233.29313
PM7_Dipole_Debye	13.45624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.234
PM7_LUMO_Energy_ev	-3.904
PM7_COSMO_Area_square_ang	379.83
PM7_COSMO_Volue_cubic_ang	458.88
PM7_Electron_Affinity_ev	3.904
PM7_Ionization_Energy_ev	12.234
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-8.069
PM7_Electronigativity_ev	8.069
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	7.816177791116447
OPENEYE_Name	(3~{S})-3-(1-benzylpiperidin-1-ium-4-yl)-3-phenyl-piperidine-2,6-dione
SMILES	c1ccc(cc1)C2(C(=O)NC(=O)CC2)C3CC[NH+](CC3)Cc4ccccc4
Canonical_SMILES	O=C1CC[C@](C(=O)N1)([C@@H]1CC[N@H+](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)/p+1/fC23H27N2O2/h24-25H/q+1
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)/p+1/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:54cCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:4.5714,1.1469,0;2.4061,-7.5083,0;4.2312,.2065,0;3.9316,1.9155,0;1.4205,-7.3385,0;3.0503,-6.7434,0;3.2411,.0329,0;2.9415,1.7419,0;1.0758,-6.3942,0;2.7056,-5.7992,0;2.5912,.7997,0;1.7166,-5.6198,0;-.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;1.3736,-4.6805,0;0,2.0104,0;.7734,-3.0366,0;-1.735,2.0001,0;1.735,2.0001,0;5.0639,1.2333,0;2.5775,-7.978,0;4.5528,-.1763,0;4.1037,2.3849,0;1.1001,-7.7223,0;3.5427,-6.8305,0;3.071,-.4373,0;2.6216,2.1261,0;.5831,-6.3094,0;3.0277,-5.4168,0;-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;.9039,-4.852,0;1.8433,-4.509,0;0,2.5104,0;.3397,-3.2853,0;
Duplicates	DB08997_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08997_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08997_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08997_p7.sdf