CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01557_s0_p7 (1776)

Formula C₂₃H₃₁N₂O

MW 351.51

InChIKey NGTVDHYUFBKWID-PZQOCXMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

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 4.75

logP 4.6773

PSA 24.75

MR 114.259

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.80005

PM7_Total_Energy_ev -3905.47482

PM7_Electronic_Energy_ev -34199.1566

PM7_Dipole_Debye 3.917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.681

PM7_LUMO_Energy_ev -3.366

PM7_COSMO_Area_square_ang 397.24

PM7_COSMO_Volue_cubic_ang 469.73

PM7_Electron_Affinity_ev 3.366

PM7_Ionization_Energy_ev 11.681

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -7.5235

PM7_Electronigativity_ev 7.5235

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 6.807342423331329

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

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

Canonical_SMILES CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)[C@@H](Cc1ccccc1)C

InChI 1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/p+1/fC23H31N2O/h24H/q+1

InChI_3D 1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:19,20,22,1,2,3,4,5,6,7,8,9,10,14,15,16,17,21,23,11,12,18,13,24,25,26/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s11;s13s19;s20s21;s16s17s23;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;s22;s23;s24;/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;;3.3926,-2.7023,0;-1.7718,4.1135,0;-.3627,3.9931,0;2.7506,-1.9356,0;-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;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;-1.3894,4.4357,0;-2.094,4.4959,0;-2.1542,3.7914,0;-.6849,4.3754,0;-.0406,3.6107,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB01557_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01557_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01557_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01557_s0_p7.sdf

Formula	C₂₃H₃₁N₂O
MW	351.51
InChIKey	NGTVDHYUFBKWID-PZQOCXMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
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	4.75
logP	4.6773
PSA	24.75
MR	114.259
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.80005
PM7_Total_Energy_ev	-3905.47482
PM7_Electronic_Energy_ev	-34199.1566
PM7_Dipole_Debye	3.917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.681
PM7_LUMO_Energy_ev	-3.366
PM7_COSMO_Area_square_ang	397.24
PM7_COSMO_Volue_cubic_ang	469.73
PM7_Electron_Affinity_ev	3.366
PM7_Ionization_Energy_ev	11.681
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-7.5235
PM7_Electronigativity_ev	7.5235
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	6.807342423331329
OPENEYE_Name	~{N}-[1-[(1~{R})-1-methyl-2-phenyl-ethyl]piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C)[NH+]2CCC(CC2)N(c3ccccc3)C(=O)CC
Canonical_SMILES	CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)[C@@H](Cc1ccccc1)C
InChI	1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/p+1/fC23H31N2O/h24H/q+1
InChI_3D	1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:19,20,22,1,2,3,4,5,6,7,8,9,10,14,15,16,17,21,23,11,12,18,13,24,25,26/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s11;s13s19;s20s21;s16s17s23;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;s22;s23;s24;/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;;3.3926,-2.7023,0;-1.7718,4.1135,0;-.3627,3.9931,0;2.7506,-1.9356,0;-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;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;-1.3894,4.4357,0;-2.094,4.4959,0;-2.1542,3.7914,0;-.6849,4.3754,0;-.0406,3.6107,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB01557_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01557_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01557_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01557_s0_p7.sdf