CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00708_p0 (784)

Formula C₂₂H₃₀N₂O₂S

MW 386.55

InChIKey GGCSSNBKKAUURC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.1527

PSA 61.02

MR 117.103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.15715

PM7_Total_Energy_ev -4245.80967

PM7_Electronic_Energy_ev -37647.52104

PM7_Dipole_Debye 5.87059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 413.66

PM7_COSMO_Volue_cubic_ang 490.69

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.55803344285379

OPENEYE_Name ~{N}-[4-(methoxymethyl)-1-[2-(2-thienyl)ethyl]-4-piperidyl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)N(C(=O)CC)C2(CCN(CC2)CCc3cccs3)COC

Canonical_SMILES COCC1(CCN(CC1)CCc1cccs1)N(c1ccccc1)C(=O)CC

InChI 1/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3

InChI_3D 1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3

AuxInfo 1/0/N:17,18,20,1,2,3,4,5,6,7,19,12,13,22,14,15,8,21,9,10,11,16,23,24,25,26,27/E:(5,6)(8,9)(12,13)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;;s10;s11s17;s16;s19;s14s15s22;s9s11s16;d11;s18s21;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-4.8275,-.6923,0;-4.1876,.0763,0;-4.4873,-1.6326,0;-.5015,6.5528,0;-3.1975,-.0973,0;-3.4972,-1.8062,0;-.8097,5.5999,0;.4984,6.5516,0;-2.8473,-1.0394,0;0,5.0104,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;2.4077,-2.875,0;0,4.0104,0;-1.4227,-3.0477,0;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;-1.1236,-1.3417,0;.2043,-2.4537,0;1.7656,-2.1083,0;.8121,5.6017,0;-5.32,-.6059,0;-4.3598,.5457,0;-4.8088,-2.0155,0;-.7955,6.9573,0;-2.8777,.287,0;-3.3271,-2.2764,0;-1.2852,5.4453,0;.7915,6.9567,0;-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;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;.5,4.0104,0;-.5,4.0104,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB00708_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00708_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00708_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00708_p0.sdf

Formula	C₂₂H₃₀N₂O₂S
MW	386.55
InChIKey	GGCSSNBKKAUURC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.1527
PSA	61.02
MR	117.103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.15715
PM7_Total_Energy_ev	-4245.80967
PM7_Electronic_Energy_ev	-37647.52104
PM7_Dipole_Debye	5.87059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	413.66
PM7_COSMO_Volue_cubic_ang	490.69
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.55803344285379
OPENEYE_Name	~{N}-[4-(methoxymethyl)-1-[2-(2-thienyl)ethyl]-4-piperidyl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)N(C(=O)CC)C2(CCN(CC2)CCc3cccs3)COC
Canonical_SMILES	COCC1(CCN(CC1)CCc1cccs1)N(c1ccccc1)C(=O)CC
InChI	1/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
InChI_3D	1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
AuxInfo	1/0/N:17,18,20,1,2,3,4,5,6,7,19,12,13,22,14,15,8,21,9,10,11,16,23,24,25,26,27/E:(5,6)(8,9)(12,13)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;;s10;s11s17;s16;s19;s14s15s22;s9s11s16;d11;s18s21;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-4.8275,-.6923,0;-4.1876,.0763,0;-4.4873,-1.6326,0;-.5015,6.5528,0;-3.1975,-.0973,0;-3.4972,-1.8062,0;-.8097,5.5999,0;.4984,6.5516,0;-2.8473,-1.0394,0;0,5.0104,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;2.4077,-2.875,0;0,4.0104,0;-1.4227,-3.0477,0;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;-1.1236,-1.3417,0;.2043,-2.4537,0;1.7656,-2.1083,0;.8121,5.6017,0;-5.32,-.6059,0;-4.3598,.5457,0;-4.8088,-2.0155,0;-.7955,6.9573,0;-2.8777,.287,0;-3.3271,-2.2764,0;-1.2852,5.4453,0;.7915,6.9567,0;-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;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;.5,4.0104,0;-.5,4.0104,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB00708_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00708_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00708_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00708_p0.sdf