CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01470_s0_p7 (1662)

Formula C₂₁H₂₉N₂OS

MW 357.53

InChIKey YPOXDUYRRSUFFG-UPBKWZHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 4.39

logP 4.7388

PSA 52.99

MR 112.136

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.92826

PM7_Total_Energy_ev -3809.33178

PM7_Electronic_Energy_ev -32662.65069

PM7_Dipole_Debye 3.24877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.653

PM7_LUMO_Energy_ev -3.409

PM7_COSMO_Area_square_ang 388.9

PM7_COSMO_Volue_cubic_ang 460.34

PM7_Electron_Affinity_ev 3.409

PM7_Ionization_Energy_ev 11.653

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -7.531

PM7_Electronigativity_ev 7.531

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 6.87966533236293

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

SMILES c1ccc(cc1)N(C(=O)CC)C2CC[NH+](CC2)C(C)Cc3cccs3

Canonical_SMILES CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](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/p+1/fC21H29N2OS/h22H/q+1

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/p+1/t17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.166,-4.874,0;-.8103,-4.1092,0;.8195,-4.7042,0;1.9048,5.2476,0;-.4655,-3.165,0;1.1642,-3.76,0;1.3746,4.3979,0;1.2596,6.0115,0;.5235,-2.9855,0;.402,4.6373,0;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;-.3627,3.9931,0;2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;.331,5.6394,0;-.3374,-5.3437,0;-1.3026,-4.1963,0;1.14,-5.088,0;2.4035,5.2834,0;-.7877,-2.7826,0;1.657,-3.6751,0;1.5627,3.9347,0;1.3805,6.4967,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.0406,3.6107,0;-.6849,4.3754,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB01470_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01470_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01470_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01470_s0_p7.sdf

Formula	C₂₁H₂₉N₂OS
MW	357.53
InChIKey	YPOXDUYRRSUFFG-UPBKWZHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	4.39
logP	4.7388
PSA	52.99
MR	112.136
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.92826
PM7_Total_Energy_ev	-3809.33178
PM7_Electronic_Energy_ev	-32662.65069
PM7_Dipole_Debye	3.24877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.653
PM7_LUMO_Energy_ev	-3.409
PM7_COSMO_Area_square_ang	388.9
PM7_COSMO_Volue_cubic_ang	460.34
PM7_Electron_Affinity_ev	3.409
PM7_Ionization_Energy_ev	11.653
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-7.531
PM7_Electronigativity_ev	7.531
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	6.87966533236293
OPENEYE_Name	~{N}-[1-[(1~{S})-1-methyl-2-(2-thienyl)ethyl]piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)N(C(=O)CC)C2CC[NH+](CC2)C(C)Cc3cccs3
Canonical_SMILES	CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](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/p+1/fC21H29N2OS/h22H/q+1
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/p+1/t17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.166,-4.874,0;-.8103,-4.1092,0;.8195,-4.7042,0;1.9048,5.2476,0;-.4655,-3.165,0;1.1642,-3.76,0;1.3746,4.3979,0;1.2596,6.0115,0;.5235,-2.9855,0;.402,4.6373,0;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;-.3627,3.9931,0;2.7506,-1.9356,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;.331,5.6394,0;-.3374,-5.3437,0;-1.3026,-4.1963,0;1.14,-5.088,0;2.4035,5.2834,0;-.7877,-2.7826,0;1.657,-3.6751,0;1.5627,3.9347,0;1.3805,6.4967,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.0406,3.6107,0;-.6849,4.3754,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB01470_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01470_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01470_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01470_s0_p7.sdf