CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01532_s0_p7 (1741)

Formula C₂₂H₂₉N₂O

MW 337.48

InChIKey OKTLVZBUKMRPLL-VFUFJJOFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.2872

PSA 24.75

MR 109.452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.28079

PM7_Total_Energy_ev -3755.55487

PM7_Electronic_Energy_ev -31992.55528

PM7_Dipole_Debye 3.08732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.708

PM7_LUMO_Energy_ev -3.396

PM7_COSMO_Area_square_ang 378.39

PM7_COSMO_Volue_cubic_ang 447.94

PM7_Electron_Affinity_ev 3.396

PM7_Ionization_Energy_ev 11.708

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -7.552

PM7_Electronigativity_ev 7.552

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 6.861489894128971

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

SMILES c1ccc(cc1)CC(C)[NH+]2CCC(CC2)N(c3ccccc3)C(=O)C

Canonical_SMILES C[C@@H]([N@@H+]1CC[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/p+1/fC22H29N2O/h23H/q+1

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/p+1/t18-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.9396,5.9326,0;-.166,-4.874,0;1.0002,6.2755,0;2.118,4.9487,0;-.8103,-4.1092,0;.8195,-4.7042,0;.2314,5.6279,0;1.3492,4.301,0;-.4655,-3.165,0;1.1642,-3.76,0;.402,4.6373,0;.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;-1.7718,4.1135,0;-.3627,3.9931,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.3219,6.2548,0;-.3374,-5.3437,0;.9131,6.7679,0;2.5884,4.7793,0;-1.3026,-4.1963,0;1.14,-5.088,0;-.2383,5.7994,0;1.4385,3.809,0;-.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;-1.3894,4.4357,0;-2.094,4.4959,0;-2.1542,3.7914,0;-.6849,4.3754,0;-.0406,3.6107,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB01532_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01532_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01532_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01532_s0_p7.sdf

Formula	C₂₂H₂₉N₂O
MW	337.48
InChIKey	OKTLVZBUKMRPLL-VFUFJJOFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.2872
PSA	24.75
MR	109.452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.28079
PM7_Total_Energy_ev	-3755.55487
PM7_Electronic_Energy_ev	-31992.55528
PM7_Dipole_Debye	3.08732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.708
PM7_LUMO_Energy_ev	-3.396
PM7_COSMO_Area_square_ang	378.39
PM7_COSMO_Volue_cubic_ang	447.94
PM7_Electron_Affinity_ev	3.396
PM7_Ionization_Energy_ev	11.708
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-7.552
PM7_Electronigativity_ev	7.552
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	6.861489894128971
OPENEYE_Name	~{N}-[1-[(1~{R})-1-methyl-2-phenyl-ethyl]piperidin-1-ium-4-yl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)CC(C)[NH+]2CCC(CC2)N(c3ccccc3)C(=O)C
Canonical_SMILES	C[C@@H]([N@@H+]1CC[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/p+1/fC22H29N2O/h23H/q+1
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/p+1/t18-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.9396,5.9326,0;-.166,-4.874,0;1.0002,6.2755,0;2.118,4.9487,0;-.8103,-4.1092,0;.8195,-4.7042,0;.2314,5.6279,0;1.3492,4.301,0;-.4655,-3.165,0;1.1642,-3.76,0;.402,4.6373,0;.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;-1.7718,4.1135,0;-.3627,3.9931,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.3219,6.2548,0;-.3374,-5.3437,0;.9131,6.7679,0;2.5884,4.7793,0;-1.3026,-4.1963,0;1.14,-5.088,0;-.2383,5.7994,0;1.4385,3.809,0;-.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;-1.3894,4.4357,0;-2.094,4.4959,0;-2.1542,3.7914,0;-.6849,4.3754,0;-.0406,3.6107,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB01532_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01532_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01532_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01532_s0_p7.sdf