CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04826_p7 (5159)

Formula C₁₇H₂₃N₂S

MW 287.44

InChIKey KLOHYVOVXOUKQI-MSXODUIRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.001

PSA 35.92

MR 92.7077

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.5495

PM7_Total_Energy_ev -2940.30778

PM7_Electronic_Energy_ev -23501.13315

PM7_Dipole_Debye 16.37797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.859

PM7_LUMO_Energy_ev -3.884

PM7_COSMO_Area_square_ang 313.38

PM7_COSMO_Volue_cubic_ang 371.95

PM7_Electron_Affinity_ev 3.884

PM7_Ionization_Energy_ev 10.859

PM7_Energy_Gap_ev 6.975

PM7_Global_Hardness_ev 3.4875

PM7_Global_Softness_ev 0.2867383512544803

PM7_Chemical_Potential_ev -7.3715

PM7_Electronigativity_ev 7.3715

PM7_Back_Donation_Energy_ev -0.871875

PM7_Electrophilicity_ev 7.790539390681004

OPENEYE_Name 1-methyl-~{N}-phenyl-~{N}-(2-thienylmethyl)piperidin-1-ium-4-amine

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

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)N(c1ccccc1)Cc1cccs1

InChI 1/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3/p+1/fC17H23N2S/h18H/q+1

InChI_3D 1S/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3/p+1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,11,12,13,14,8,17,9,15,10,18,19,20/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCN+NSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;s11;s12;s11s12;;s10;s13s14s16;s9s15s17;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;/rC:.0912,-4.1695,0;-.5531,-3.4047,0;1.0767,-3.9997,0;4.5262,-.2359,0;-.2083,-2.4604,0;1.4214,-3.0554,0;3.5344,-.0969,0;4.6977,-1.221,0;.7807,-2.281,0;3.0935,-.9963,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;2.1086,-1.169,0;0,2.0104,0;1.1236,-1.3417,0;3.8162,-1.6941,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;4.8738,.1235,0;-.5305,-2.0781,0;1.9142,-2.9705,0;3.3,.3447,0;5.1472,-1.4398,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.1949,-1.6615,0;2.0222,-.6765,0;.3221,2.3928,0;

Duplicates DB04826_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04826_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04826_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04826_p7.sdf

Formula	C₁₇H₂₃N₂S
MW	287.44
InChIKey	KLOHYVOVXOUKQI-MSXODUIRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.001
PSA	35.92
MR	92.7077
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.5495
PM7_Total_Energy_ev	-2940.30778
PM7_Electronic_Energy_ev	-23501.13315
PM7_Dipole_Debye	16.37797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.859
PM7_LUMO_Energy_ev	-3.884
PM7_COSMO_Area_square_ang	313.38
PM7_COSMO_Volue_cubic_ang	371.95
PM7_Electron_Affinity_ev	3.884
PM7_Ionization_Energy_ev	10.859
PM7_Energy_Gap_ev	6.975
PM7_Global_Hardness_ev	3.4875
PM7_Global_Softness_ev	0.2867383512544803
PM7_Chemical_Potential_ev	-7.3715
PM7_Electronigativity_ev	7.3715
PM7_Back_Donation_Energy_ev	-0.871875
PM7_Electrophilicity_ev	7.790539390681004
OPENEYE_Name	1-methyl-~{N}-phenyl-~{N}-(2-thienylmethyl)piperidin-1-ium-4-amine
SMILES	c1ccc(cc1)N(C2CC[NH+](CC2)C)Cc3cccs3
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)N(c1ccccc1)Cc1cccs1
InChI	1/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3/p+1/fC17H23N2S/h18H/q+1
InChI_3D	1S/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3/p+1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,11,12,13,14,8,17,9,15,10,18,19,20/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCN+NSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;s11;s12;s11s12;;s10;s13s14s16;s9s15s17;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;/rC:.0912,-4.1695,0;-.5531,-3.4047,0;1.0767,-3.9997,0;4.5262,-.2359,0;-.2083,-2.4604,0;1.4214,-3.0554,0;3.5344,-.0969,0;4.6977,-1.221,0;.7807,-2.281,0;3.0935,-.9963,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;2.1086,-1.169,0;0,2.0104,0;1.1236,-1.3417,0;3.8162,-1.6941,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;4.8738,.1235,0;-.5305,-2.0781,0;1.9142,-2.9705,0;3.3,.3447,0;5.1472,-1.4398,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.1949,-1.6615,0;2.0222,-.6765,0;.3221,2.3928,0;
Duplicates	DB04826_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04826_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04826_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04826_p7.sdf