CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01470_s0_p0 (1661)

Formula C₂₁H₂₈N₂OS

MW 356.53

InChIKey YPOXDUYRRSUFFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.5246

PSA 51.79

MR 111.173

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.99099

PM7_Total_Energy_ev -3801.70922

PM7_Electronic_Energy_ev -32181.54473

PM7_Dipole_Debye 4.14668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 389.25

PM7_COSMO_Volue_cubic_ang 457.8

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -4.381

PM7_Electronigativity_ev 4.381

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 2.338348075048733

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

SMILES c1ccc(cc1)N(C(=O)CC)C2CCN(CC2)C(C)Cc3cccs3

Canonical_SMILES CCC(=O)N(c1ccccc1)[C@@H]1CCN(CC1)[C@H](Cc1cccs1)C

InChI 1/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3

InChI_3D 1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3/t17-/m0/s1

AuxInfo 1/0/N:17,18,20,1,2,3,4,5,6,7,12,13,14,15,8,19,21,9,16,10,11,22,23,24,25/E:(5,6)(8,9)(11,12)(13,14)/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;;s10;s11s17;s18s19;s14s15s21;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;s18;s19;s19;s20;s20;s21;/rC:-.166,-4.874,0;-.8103,-4.1092,0;.8195,-4.7042,0;3.5424,3.2589,0;-.4655,-3.165,0;1.1642,-3.76,0;2.5895,2.9507,0;3.5412,4.2588,0;.5235,-2.9855,0;2,3.7604,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;-1,3.7604,0;1,3.7604,0;2.7506,-1.9356,0;0,3.7604,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.5913,4.5725,0;-.3374,-5.3437,0;-1.3026,-4.1963,0;1.14,-5.088,0;3.9469,2.9649,0;-.7877,-2.7826,0;1.657,-3.6751,0;2.4349,2.4752,0;3.9463,4.5519,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;2.3673,-2.2567,0;3.1339,-1.6146,0;0,4.2604,0;

Duplicates DB01470_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01470_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01470_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01470_s0_p0.sdf

Formula	C₂₁H₂₈N₂OS
MW	356.53
InChIKey	YPOXDUYRRSUFFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.5246
PSA	51.79
MR	111.173
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.99099
PM7_Total_Energy_ev	-3801.70922
PM7_Electronic_Energy_ev	-32181.54473
PM7_Dipole_Debye	4.14668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	389.25
PM7_COSMO_Volue_cubic_ang	457.8
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-4.381
PM7_Electronigativity_ev	4.381
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	2.338348075048733
OPENEYE_Name	~{N}-[1-[(1~{S})-1-methyl-2-(2-thienyl)ethyl]-4-piperidyl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)N(C(=O)CC)C2CCN(CC2)C(C)Cc3cccs3
Canonical_SMILES	CCC(=O)N(c1ccccc1)[C@@H]1CCN(CC1)[C@H](Cc1cccs1)C
InChI	1/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3
InChI_3D	1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3/t17-/m0/s1
AuxInfo	1/0/N:17,18,20,1,2,3,4,5,6,7,12,13,14,15,8,19,21,9,16,10,11,22,23,24,25/E:(5,6)(8,9)(11,12)(13,14)/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s12;s13;s12s13;;;s10;s11s17;s18s19;s14s15s21;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;s18;s19;s19;s20;s20;s21;/rC:-.166,-4.874,0;-.8103,-4.1092,0;.8195,-4.7042,0;3.5424,3.2589,0;-.4655,-3.165,0;1.1642,-3.76,0;2.5895,2.9507,0;3.5412,4.2588,0;.5235,-2.9855,0;2,3.7604,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;-1,3.7604,0;1,3.7604,0;2.7506,-1.9356,0;0,3.7604,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.5913,4.5725,0;-.3374,-5.3437,0;-1.3026,-4.1963,0;1.14,-5.088,0;3.9469,2.9649,0;-.7877,-2.7826,0;1.657,-3.6751,0;2.4349,2.4752,0;3.9463,4.5519,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;2.3673,-2.2567,0;3.1339,-1.6146,0;0,4.2604,0;
Duplicates	DB01470_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01470_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01470_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01470_s0_p0.sdf