CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09180_p7 (8818)

Formula C₂₀H₂₇N₂OS

MW 343.51

InChIKey YMRFZDHYDKZXPA-AXEMFLSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

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 3.86

logP 4.3503

PSA 52.99

MR 107.329

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.09271

PM7_Total_Energy_ev -3659.32646

PM7_Electronic_Energy_ev -30117.69779

PM7_Dipole_Debye 4.82556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.665

PM7_LUMO_Energy_ev -3.546

PM7_COSMO_Area_square_ang 380.61

PM7_COSMO_Volue_cubic_ang 437.74

PM7_Electron_Affinity_ev 3.546

PM7_Ionization_Energy_ev 11.665

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -7.6055

PM7_Electronigativity_ev 7.6055

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 7.124477183150634

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

SMILES c1ccc(cc1)N(C(=O)CC)C2CC[NH+](CC2)CCc3cccs3

Canonical_SMILES CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)CCc1cccs1

InChI 1/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3/p+1/fC20H27N2OS/h21H/q+1

InChI_3D 1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3/p+1

AuxInfo 1/1/N:17,19,1,2,3,4,5,6,7,12,13,18,14,15,20,8,9,16,10,11,21,22,23,24/E:(4,5)(7,8)(10,11)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;s10;s11s17;s18;s14s15s20;s9s11s16;d11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-.166,-4.874,0;-.8103,-4.1092,0;.8195,-4.7042,0;-3.7935,5.7348,0;-.4655,-3.165,0;1.1642,-3.76,0;-3.4152,4.8075,0;-3.0279,6.3781,0;.5235,-2.9855,0;-2.4161,4.8783,0;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;2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-2.176,5.8538,0;-.3374,-5.3437,0;-1.3026,-4.1963,0;1.14,-5.088,0;-4.2789,5.8548,0;-.7877,-2.7826,0;1.657,-3.6751,0;-3.6792,4.3829,0;-3.0647,6.8768,0;-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;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB09180_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09180_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09180_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09180_p7.sdf

Formula	C₂₀H₂₇N₂OS
MW	343.51
InChIKey	YMRFZDHYDKZXPA-AXEMFLSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
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	3.86
logP	4.3503
PSA	52.99
MR	107.329
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.09271
PM7_Total_Energy_ev	-3659.32646
PM7_Electronic_Energy_ev	-30117.69779
PM7_Dipole_Debye	4.82556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.665
PM7_LUMO_Energy_ev	-3.546
PM7_COSMO_Area_square_ang	380.61
PM7_COSMO_Volue_cubic_ang	437.74
PM7_Electron_Affinity_ev	3.546
PM7_Ionization_Energy_ev	11.665
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-7.6055
PM7_Electronigativity_ev	7.6055
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	7.124477183150634
OPENEYE_Name	~{N}-phenyl-~{N}-[1-[2-(2-thienyl)ethyl]piperidin-1-ium-4-yl]propanamide
SMILES	c1ccc(cc1)N(C(=O)CC)C2CC[NH+](CC2)CCc3cccs3
Canonical_SMILES	CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)CCc1cccs1
InChI	1/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3/p+1/fC20H27N2OS/h21H/q+1
InChI_3D	1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3/p+1
AuxInfo	1/1/N:17,19,1,2,3,4,5,6,7,12,13,18,14,15,20,8,9,16,10,11,21,22,23,24/E:(4,5)(7,8)(10,11)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;s10;s11s17;s18;s14s15s20;s9s11s16;d11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-.166,-4.874,0;-.8103,-4.1092,0;.8195,-4.7042,0;-3.7935,5.7348,0;-.4655,-3.165,0;1.1642,-3.76,0;-3.4152,4.8075,0;-3.0279,6.3781,0;.5235,-2.9855,0;-2.4161,4.8783,0;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;2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-2.176,5.8538,0;-.3374,-5.3437,0;-1.3026,-4.1963,0;1.14,-5.088,0;-4.2789,5.8548,0;-.7877,-2.7826,0;1.657,-3.6751,0;-3.6792,4.3829,0;-3.0647,6.8768,0;-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;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB09180_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09180_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09180_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09180_p7.sdf