CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01444_s0_p0 (1622)

Formula C₁₄H₁₇NS₂

MW 263.42

InChIKey CANBGVXYBPOLRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.1914

PSA 59.72

MR 78.898

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.9721

PM7_Total_Energy_ev -2487.47094

PM7_Electronic_Energy_ev -17440.28799

PM7_Dipole_Debye 1.76841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 283.22

PM7_COSMO_Volue_cubic_ang 332.46

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 2.5790101293629486

OPENEYE_Name (2~{S})-~{N},~{N}-dimethyl-4,4-bis(2-thienyl)but-3-en-2-amine

SMILES c1cc(sc1)C(=CC(C)N(C)C)c2cccs2

Canonical_SMILES CN([C@H](C=C(c1cccs1)c1cccs1)C)C

InChI 1/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3

InChI_3D 1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3/t11-/m0/s1

AuxInfo 1/0/N:11,12,13,1,2,3,4,5,6,9,14,10,7,8,15,16,17/E:(2,3)(4,5)(6,7)(8,9)(13,14)(16,17)/rA:34cCCCCCCCCCCCCCCNSSHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;;;;s9s11;s12s13s14;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;3.8157,-.8166,0;1.0015,0,0;2.9019,-.4067,0;-.3065,.9518,0;4.4849,-.0737,0;1.3133,.9518,0;3.007,.5893,0;2.4741,2.2373,0;2.2648,1.2595,0;2.402,3.6497,0;1.1989,4.5555,0;.0382,3.27,0;1.7319,2.9075,0;.9897,3.5777,0;.5008,1.5426,0;3.9901,.7958,0;-.2944,-.4041,0;3.9189,-1.3059,0;1.2949,-.4049,0;2.4685,-.656,0;-.7821,1.1061,0;4.982,-.1275,0;2.9498,2.3912,0;2.0309,3.9848,0;2.7371,4.0208,0;2.7731,3.3146,0;.71,4.6602,0;1.6879,4.4509,0;1.3036,5.0445,0;-.1157,3.7457,0;.192,2.7943,0;-.4376,3.1162,0;1.3968,2.5364,0;

Duplicates DB01444_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01444_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01444_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01444_s0_p0.sdf

Formula	C₁₄H₁₇NS₂
MW	263.42
InChIKey	CANBGVXYBPOLRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.1914
PSA	59.72
MR	78.898
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.9721
PM7_Total_Energy_ev	-2487.47094
PM7_Electronic_Energy_ev	-17440.28799
PM7_Dipole_Debye	1.76841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	283.22
PM7_COSMO_Volue_cubic_ang	332.46
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	2.5790101293629486
OPENEYE_Name	(2~{S})-~{N},~{N}-dimethyl-4,4-bis(2-thienyl)but-3-en-2-amine
SMILES	c1cc(sc1)C(=CC(C)N(C)C)c2cccs2
Canonical_SMILES	CN([C@H](C=C(c1cccs1)c1cccs1)C)C
InChI	1/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3
InChI_3D	1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3/t11-/m0/s1
AuxInfo	1/0/N:11,12,13,1,2,3,4,5,6,9,14,10,7,8,15,16,17/E:(2,3)(4,5)(6,7)(8,9)(13,14)(16,17)/rA:34cCCCCCCCCCCCCCCNSSHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;;;;s9s11;s12s13s14;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;3.8157,-.8166,0;1.0015,0,0;2.9019,-.4067,0;-.3065,.9518,0;4.4849,-.0737,0;1.3133,.9518,0;3.007,.5893,0;2.4741,2.2373,0;2.2648,1.2595,0;2.402,3.6497,0;1.1989,4.5555,0;.0382,3.27,0;1.7319,2.9075,0;.9897,3.5777,0;.5008,1.5426,0;3.9901,.7958,0;-.2944,-.4041,0;3.9189,-1.3059,0;1.2949,-.4049,0;2.4685,-.656,0;-.7821,1.1061,0;4.982,-.1275,0;2.9498,2.3912,0;2.0309,3.9848,0;2.7371,4.0208,0;2.7731,3.3146,0;.71,4.6602,0;1.6879,4.4509,0;1.3036,5.0445,0;-.1157,3.7457,0;.192,2.7943,0;-.4376,3.1162,0;1.3968,2.5364,0;
Duplicates	DB01444_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01444_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01444_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01444_s0_p0.sdf