CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01439_s0_p7 (1615)

Formula C₂₁H₂₉N₂OS

MW 357.53

InChIKey SRARDYUHGVMEQI-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 2

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 4.11

logP 4.5963

PSA 52.99

MR 112.136

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.29874

PM7_Total_Energy_ev -3809.31107

PM7_Electronic_Energy_ev -32719.42269

PM7_Dipole_Debye 4.85778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.651

PM7_LUMO_Energy_ev -3.498

PM7_COSMO_Area_square_ang 391.51

PM7_COSMO_Volue_cubic_ang 460.53

PM7_Electron_Affinity_ev 3.498

PM7_Ionization_Energy_ev 11.651

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -7.5745

PM7_Electronigativity_ev 7.5745

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 7.037047743162026

OPENEYE_Name ~{N}-[(1~{S},3~{R},4~{R})-3-methyl-1-[2-(2-thienyl)ethyl]piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)N(C(=O)CC)C2CC[NH+](CC2C)CCc3cccs3

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

InChI 1/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,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)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/p+1/t17-,20-/m1/s1

AuxInfo 1/1/N:18,17,20,1,2,3,4,5,6,7,19,12,21,13,8,14,15,9,10,16,11,22,23,24,25/E:(5,6)(8,9)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;s12;;s14;s12s15;s15;;s10;s11s18;s19;s13s14s21;s9s11s16;d11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:-.6475,-4.299,0;-1.2918,-3.5342,0;.338,-4.1292,0;-3.7935,5.7348,0;-.9471,-2.59,0;.6827,-3.185,0;-3.4152,4.8075,0;-3.0279,6.3781,0;.0419,-2.4105,0;-2.4161,4.8783,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;2.9111,-2.1273,0;-1.7718,4.1135,0;2.2691,-1.3606,0;-1.1275,3.3488,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;-2.176,5.8538,0;-.819,-4.7687,0;-1.7842,-3.6213,0;.6585,-4.513,0;-4.2789,5.8548,0;-1.2692,-2.2076,0;1.1755,-3.1001,0;-3.6792,4.3829,0;-3.0647,6.8768,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB01439_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01439_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01439_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01439_s0_p7.sdf

Formula	C₂₁H₂₉N₂OS
MW	357.53
InChIKey	SRARDYUHGVMEQI-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	2
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	4.11
logP	4.5963
PSA	52.99
MR	112.136
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.29874
PM7_Total_Energy_ev	-3809.31107
PM7_Electronic_Energy_ev	-32719.42269
PM7_Dipole_Debye	4.85778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.651
PM7_LUMO_Energy_ev	-3.498
PM7_COSMO_Area_square_ang	391.51
PM7_COSMO_Volue_cubic_ang	460.53
PM7_Electron_Affinity_ev	3.498
PM7_Ionization_Energy_ev	11.651
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-7.5745
PM7_Electronigativity_ev	7.5745
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	7.037047743162026
OPENEYE_Name	~{N}-[(1~{S},3~{R},4~{R})-3-methyl-1-[2-(2-thienyl)ethyl]piperidin-1-ium-4-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)N(C(=O)CC)C2CC[NH+](CC2C)CCc3cccs3
Canonical_SMILES	CCC(=O)N([C@@H]1CC[N@H+](C[C@H]1C)CCc1cccs1)c1ccccc1
InChI	1/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,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)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/p+1/t17-,20-/m1/s1
AuxInfo	1/1/N:18,17,20,1,2,3,4,5,6,7,19,12,21,13,8,14,15,9,10,16,11,22,23,24,25/E:(5,6)(8,9)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;s12;;s14;s12s15;s15;;s10;s11s18;s19;s13s14s21;s9s11s16;d11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:-.6475,-4.299,0;-1.2918,-3.5342,0;.338,-4.1292,0;-3.7935,5.7348,0;-.9471,-2.59,0;.6827,-3.185,0;-3.4152,4.8075,0;-3.0279,6.3781,0;.0419,-2.4105,0;-2.4161,4.8783,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;2.9111,-2.1273,0;-1.7718,4.1135,0;2.2691,-1.3606,0;-1.1275,3.3488,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;-2.176,5.8538,0;-.819,-4.7687,0;-1.7842,-3.6213,0;.6585,-4.513,0;-4.2789,5.8548,0;-1.2692,-2.2076,0;1.1755,-3.1001,0;-3.6792,4.3829,0;-3.0647,6.8768,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB01439_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01439_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01439_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01439_s0_p7.sdf