CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02058_s0 (2315)

Formula C₂₀H₂₁N₃O₂

MW 335.4

InChIKey AZGZGRJOCKSSHA-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 3.0202

PSA 52.65

MR 107.878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.59537

PM7_Total_Energy_ev -3888.87096

PM7_Electronic_Energy_ev -29535.41917

PM7_Dipole_Debye 4.12552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.036

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 359.38

PM7_COSMO_Volue_cubic_ang 405.49

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 8.036

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.1165

PM7_Electronigativity_ev 4.1165

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 2.161700759025386

OPENEYE_Name 4-[4-[[(3~{S})-2-oxoindolin-3-yl]methyl]phenyl]piperazine-1-carbaldehyde

SMILES c1ccc2c(c1)C(C(=O)N2)Cc3ccc(cc3)N4CCN(CC4)C=O

Canonical_SMILES O=CN1CCN(CC1)c1ccc(cc1)C[C@@H]1C(=O)Nc2c1cccc2

InChI 1/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/f/h21H

InChI_3D 1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,17,18,15,16,20,14,10,11,9,19,12,13,21,23,22,25,24/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;;;;s15;s16;s9s13;s10s19;s12s13;s11s15s16;s14s17s18;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;5.9399,-1.1851,0;5.0724,-2.6876,0;.868,1.5138,0;6.8104,-1.6877,0;5.9429,-3.1902,0;1.736,-.0012,0;5.0753,-1.6876,0;6.8163,-2.6929,0;1.736,1.0058,0;3.2858,.5023,0;10.2892,-4.6981,0;8.547,-2.6905,0;7.6795,-4.1929,0;9.4174,-3.1931,0;8.55,-4.6955,0;2.6938,-.3125,0;4.2093,-1.1876,0;2.6938,1.3169,0;7.6823,-3.1929,0;9.4232,-4.198,0;4.2858,.5024,0;10.2892,-5.6981,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.9392,-.6851,0;4.639,-2.937,0;.868,2.0138,0;7.2427,-1.4365,0;5.9414,-3.6902,0;10.7222,-4.4481,0;8.2249,-2.3081,0;8.8681,-2.3072,0;7.5081,-4.6626,0;7.1873,-4.1051,0;9.5875,-2.7229,0;9.9102,-3.278,0;8.8699,-5.0797,0;8.2278,-5.0778,0;2.4904,-.7693,0;3.9593,-1.6206,0;4.4593,-.7546,0;2.8483,1.7924,0;

Duplicates DB02058_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02058_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02058_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02058_s0.sdf

Formula	C₂₀H₂₁N₃O₂
MW	335.4
InChIKey	AZGZGRJOCKSSHA-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	3.0202
PSA	52.65
MR	107.878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.59537
PM7_Total_Energy_ev	-3888.87096
PM7_Electronic_Energy_ev	-29535.41917
PM7_Dipole_Debye	4.12552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.036
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	359.38
PM7_COSMO_Volue_cubic_ang	405.49
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	8.036
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.1165
PM7_Electronigativity_ev	4.1165
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	2.161700759025386
OPENEYE_Name	4-[4-[[(3~{S})-2-oxoindolin-3-yl]methyl]phenyl]piperazine-1-carbaldehyde
SMILES	c1ccc2c(c1)C(C(=O)N2)Cc3ccc(cc3)N4CCN(CC4)C=O
Canonical_SMILES	O=CN1CCN(CC1)c1ccc(cc1)C[C@@H]1C(=O)Nc2c1cccc2
InChI	1/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/f/h21H
InChI_3D	1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,17,18,15,16,20,14,10,11,9,19,12,13,21,23,22,25,24/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;;;;s15;s16;s9s13;s10s19;s12s13;s11s15s16;s14s17s18;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;5.9399,-1.1851,0;5.0724,-2.6876,0;.868,1.5138,0;6.8104,-1.6877,0;5.9429,-3.1902,0;1.736,-.0012,0;5.0753,-1.6876,0;6.8163,-2.6929,0;1.736,1.0058,0;3.2858,.5023,0;10.2892,-4.6981,0;8.547,-2.6905,0;7.6795,-4.1929,0;9.4174,-3.1931,0;8.55,-4.6955,0;2.6938,-.3125,0;4.2093,-1.1876,0;2.6938,1.3169,0;7.6823,-3.1929,0;9.4232,-4.198,0;4.2858,.5024,0;10.2892,-5.6981,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.9392,-.6851,0;4.639,-2.937,0;.868,2.0138,0;7.2427,-1.4365,0;5.9414,-3.6902,0;10.7222,-4.4481,0;8.2249,-2.3081,0;8.8681,-2.3072,0;7.5081,-4.6626,0;7.1873,-4.1051,0;9.5875,-2.7229,0;9.9102,-3.278,0;8.8699,-5.0797,0;8.2278,-5.0778,0;2.4904,-.7693,0;3.9593,-1.6206,0;4.4593,-.7546,0;2.8483,1.7924,0;
Duplicates	DB02058_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02058_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02058_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02058_s0.sdf