CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01453_s0_p7 (1633)

Formula C₂₂H₂₉N₂O₂

MW 353.48

InChIKey JEFVHLMGRUJLET-DECLOWRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

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 3.27

logP 3.7797

PSA 44.98

MR 110.614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.14614

PM7_Total_Energy_ev -4050.74617

PM7_Electronic_Energy_ev -34381.18129

PM7_Dipole_Debye 7.17153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.595

PM7_LUMO_Energy_ev -3.427

PM7_COSMO_Area_square_ang 392.94

PM7_COSMO_Volue_cubic_ang 457.39

PM7_Electron_Affinity_ev 3.427

PM7_Ionization_Energy_ev 11.595

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -7.511

PM7_Electronigativity_ev 7.511

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 6.906846351616062

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

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

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

InChI 1/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3/p+1/fC22H29N2O2/h23H/q+1

InChI_3D 1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,14,15,16,17,21,11,12,18,22,13,23,24,26,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s13s19;;s11s21;s16s17s21;s12s13s18;d13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s26;s23;/rC:-3.7114,6.4158,0;-.166,-4.874,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-.8103,-4.1092,0;.8195,-4.7042,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.4655,-3.165,0;1.1642,-3.76,0;-2.4161,4.8783,0;.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;2.7506,-1.9356,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-1.007,4.7578,0;-4.0335,6.7982,0;-.3374,-5.3437,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.3026,-4.1963,0;1.14,-5.088,0;-1.5878,5.9148,0;-3.5781,4.238,0;-.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;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-.5368,4.5877,0;.3221,2.3928,0;

Duplicates DB01453_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01453_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01453_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01453_s0_p7.sdf

Formula	C₂₂H₂₉N₂O₂
MW	353.48
InChIKey	JEFVHLMGRUJLET-DECLOWRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
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	3.27
logP	3.7797
PSA	44.98
MR	110.614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.14614
PM7_Total_Energy_ev	-4050.74617
PM7_Electronic_Energy_ev	-34381.18129
PM7_Dipole_Debye	7.17153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.595
PM7_LUMO_Energy_ev	-3.427
PM7_COSMO_Area_square_ang	392.94
PM7_COSMO_Volue_cubic_ang	457.39
PM7_Electron_Affinity_ev	3.427
PM7_Ionization_Energy_ev	11.595
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-7.511
PM7_Electronigativity_ev	7.511
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	6.906846351616062
OPENEYE_Name	~{N}-[1-[(2~{R})-2-hydroxy-2-phenyl-ethyl]piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)C(C[NH+]2CCC(CC2)N(c3ccccc3)C(=O)CC)O
Canonical_SMILES	CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)C[C@@H](c1ccccc1)O
InChI	1/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3/p+1/fC22H29N2O2/h23H/q+1
InChI_3D	1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,14,15,16,17,21,11,12,18,22,13,23,24,26,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s13s19;;s11s21;s16s17s21;s12s13s18;d13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s26;s23;/rC:-3.7114,6.4158,0;-.166,-4.874,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-.8103,-4.1092,0;.8195,-4.7042,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.4655,-3.165,0;1.1642,-3.76,0;-2.4161,4.8783,0;.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;2.7506,-1.9356,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-1.007,4.7578,0;-4.0335,6.7982,0;-.3374,-5.3437,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.3026,-4.1963,0;1.14,-5.088,0;-1.5878,5.9148,0;-3.5781,4.238,0;-.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;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-.5368,4.5877,0;.3221,2.3928,0;
Duplicates	DB01453_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01453_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01453_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01453_s0_p7.sdf