CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01532_s0_p0 (1740)

Formula C₂₂H₂₈N₂O

MW 336.48

InChIKey OKTLVZBUKMRPLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.073

PSA 23.55

MR 108.489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.23524

PM7_Total_Energy_ev -3747.91519

PM7_Electronic_Energy_ev -31525.57292

PM7_Dipole_Debye 4.30633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -0.141

PM7_COSMO_Area_square_ang 379.29

PM7_COSMO_Volue_cubic_ang 446.31

PM7_Electron_Affinity_ev 0.141

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.3085

PM7_Electronigativity_ev 4.3085

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.2271352429514097

OPENEYE_Name ~{N}-[1-[(1~{R})-1-methyl-2-phenyl-ethyl]-4-piperidyl]-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)CC(C)N2CCC(CC2)N(c3ccccc3)C(=O)C

Canonical_SMILES C[C@@H](N1CC[C@H](CC1)N(c1ccccc1)C(=O)C)Cc1ccccc1

InChI 1/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3

InChI_3D 1S/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3/t18-/m1/s1

AuxInfo 1/0/N:20,19,1,2,3,4,5,6,7,8,9,10,14,15,16,17,21,22,13,11,12,18,23,24,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;s13;;s11;s20s21;s16s17s22;s12s13s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:0,7.7708,0;-.166,-4.874,0;-.8675,7.2733,0;.8675,7.2733,0;-.8103,-4.1092,0;.8195,-4.7042,0;-.8675,6.2681,0;.8675,6.2681,0;-.4655,-3.165,0;1.1642,-3.76,0;0,5.7604,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;-1,3.7604,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,8.2708,0;-.3374,-5.3437,0;-1.3001,7.5239,0;1.3001,7.5239,0;-1.3026,-4.1963,0;1.14,-5.088,0;-1.3012,6.0194,0;1.3012,6.0194,0;-.7877,-2.7826,0;1.657,-3.6751,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.1339,-1.6146,0;2.3673,-2.2567,0;3.0716,-2.319,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;-.5,4.7604,0;.5,4.7604,0;.5,3.7604,0;

Duplicates DB01532_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01532_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01532_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01532_s0_p0.sdf

Formula	C₂₂H₂₈N₂O
MW	336.48
InChIKey	OKTLVZBUKMRPLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.073
PSA	23.55
MR	108.489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.23524
PM7_Total_Energy_ev	-3747.91519
PM7_Electronic_Energy_ev	-31525.57292
PM7_Dipole_Debye	4.30633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-0.141
PM7_COSMO_Area_square_ang	379.29
PM7_COSMO_Volue_cubic_ang	446.31
PM7_Electron_Affinity_ev	0.141
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.3085
PM7_Electronigativity_ev	4.3085
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.2271352429514097
OPENEYE_Name	~{N}-[1-[(1~{R})-1-methyl-2-phenyl-ethyl]-4-piperidyl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)CC(C)N2CCC(CC2)N(c3ccccc3)C(=O)C
Canonical_SMILES	C[C@@H](N1CC[C@H](CC1)N(c1ccccc1)C(=O)C)Cc1ccccc1
InChI	1/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3
InChI_3D	1S/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3/t18-/m1/s1
AuxInfo	1/0/N:20,19,1,2,3,4,5,6,7,8,9,10,14,15,16,17,21,22,13,11,12,18,23,24,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;s13;;s11;s20s21;s16s17s22;s12s13s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:0,7.7708,0;-.166,-4.874,0;-.8675,7.2733,0;.8675,7.2733,0;-.8103,-4.1092,0;.8195,-4.7042,0;-.8675,6.2681,0;.8675,6.2681,0;-.4655,-3.165,0;1.1642,-3.76,0;0,5.7604,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;-1,3.7604,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,8.2708,0;-.3374,-5.3437,0;-1.3001,7.5239,0;1.3001,7.5239,0;-1.3026,-4.1963,0;1.14,-5.088,0;-1.3012,6.0194,0;1.3012,6.0194,0;-.7877,-2.7826,0;1.657,-3.6751,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.1339,-1.6146,0;2.3673,-2.2567,0;3.0716,-2.319,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;-.5,4.7604,0;.5,4.7604,0;.5,3.7604,0;
Duplicates	DB01532_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01532_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01532_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01532_s0_p0.sdf