CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09170_s0_p7 (8800)

Formula C₂₀H₂₇N₂O₂S

MW 359.51

InChIKey GLAAETOTOUGGSB-MGIVPHJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

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 2.91

logP 3.8412

PSA 73.22

MR 108.491

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.66937

PM7_Total_Energy_ev -3954.42406

PM7_Electronic_Energy_ev -33570.39488

PM7_Dipole_Debye 5.4214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.744

PM7_LUMO_Energy_ev -3.648

PM7_COSMO_Area_square_ang 371.44

PM7_COSMO_Volue_cubic_ang 447.46

PM7_Electron_Affinity_ev 3.648

PM7_Ionization_Energy_ev 11.744

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -7.696

PM7_Electronigativity_ev 7.696

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 7.315762845849802

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

SMILES c1ccc(cc1)N(C(=O)CC)C2CC[NH+](CC2)CC(c3cccs3)O

Canonical_SMILES CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)C[C@H](c1cccs1)O

InChI 1/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3/p+1/fC20H27N2O2S/h21H/q+1

InChI_3D 1S/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,12,13,14,15,8,19,9,16,20,10,11,21,22,24,23,25/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;s11s17;;s10s19;s14s15s19;s9s11s16;d11;s20;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;s24;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;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;-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;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.0948,5.2501,0;.3221,2.3928,0;

Duplicates DB09170_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09170_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09170_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09170_s0_p7.sdf

Formula	C₂₀H₂₇N₂O₂S
MW	359.51
InChIKey	GLAAETOTOUGGSB-MGIVPHJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
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	2.91
logP	3.8412
PSA	73.22
MR	108.491
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.66937
PM7_Total_Energy_ev	-3954.42406
PM7_Electronic_Energy_ev	-33570.39488
PM7_Dipole_Debye	5.4214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.744
PM7_LUMO_Energy_ev	-3.648
PM7_COSMO_Area_square_ang	371.44
PM7_COSMO_Volue_cubic_ang	447.46
PM7_Electron_Affinity_ev	3.648
PM7_Ionization_Energy_ev	11.744
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-7.696
PM7_Electronigativity_ev	7.696
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	7.315762845849802
OPENEYE_Name	~{N}-[1-[(2~{R})-2-hydroxy-2-(2-thienyl)ethyl]piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)N(C(=O)CC)C2CC[NH+](CC2)CC(c3cccs3)O
Canonical_SMILES	CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)C[C@H](c1cccs1)O
InChI	1/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3/p+1/fC20H27N2O2S/h21H/q+1
InChI_3D	1S/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,12,13,14,15,8,19,9,16,20,10,11,21,22,24,23,25/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;s11s17;;s10s19;s14s15s19;s9s11s16;d11;s20;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;s24;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;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;-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;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.0948,5.2501,0;.3221,2.3928,0;
Duplicates	DB09170_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09170_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09170_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09170_s0_p7.sdf