CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04819_p0 (5147)

Formula C₁₄H₁₉N₃S

MW 261.38

InChIKey HNJJXZKZRAWDPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 2.59

logP 2.7113

PSA 47.61

MR 78.125

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.14402

PM7_Total_Energy_ev -2710.16694

PM7_Electronic_Energy_ev -19370.32433

PM7_Dipole_Debye 2.62628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 299.45

PM7_COSMO_Volue_cubic_ang 333.93

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.321

PM7_Electronigativity_ev 4.321

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.3113445159692994

OPENEYE_Name ~{N},~{N}-dimethyl-~{N}'-(2-pyridyl)-~{N}'-(2-thienylmethyl)ethane-1,2-diamine

SMILES c1ccnc(c1)N(Cc2cccs2)CCN(C)C

Canonical_SMILES CN(CCN(c1ccccn1)Cc1cccs1)C

InChI 1/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3

InChI_3D 1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,5,6,14,13,7,12,8,9,15,17,16,18/E:(1,2)/rA:37cCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;d5;;;s8;;s13;d6s9;s9s12s13;s10s11s14;s7s8;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;4.5455,-.2137,0;3.5669,-.0012,0;.8675,.4975,0;-.8675,1.5027,0;5.047,.6514,0;3.4641,.995,0;.8675,1.5027,0;2.6113,5.4976,0;.8793,5.5027,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;1.735,2.0001,0;1.7438,5.0001,0;4.3834,1.4,0;0,-.5,0;-1.3001,.2469,0;4.7475,-.6711,0;3.1942,-.3346,0;1.3001,.2469,0;-1.3012,1.7514,0;5.5445,.7013,0;2.8601,5.0638,0;2.3626,5.9313,0;3.0451,5.7463,0;1.1306,5.935,0;.628,5.0704,0;.447,5.754,0;2.8508,1.9299,0;2.3483,1.0653,0;1.2379,3.0016,0;2.2379,2.9987,0;2.2409,3.9987,0;1.2409,4.0016,0;

Duplicates DB04819_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04819_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04819_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04819_p0.sdf

Formula	C₁₄H₁₉N₃S
MW	261.38
InChIKey	HNJJXZKZRAWDPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	2.59
logP	2.7113
PSA	47.61
MR	78.125
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.14402
PM7_Total_Energy_ev	-2710.16694
PM7_Electronic_Energy_ev	-19370.32433
PM7_Dipole_Debye	2.62628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	299.45
PM7_COSMO_Volue_cubic_ang	333.93
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.321
PM7_Electronigativity_ev	4.321
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.3113445159692994
OPENEYE_Name	~{N},~{N}-dimethyl-~{N}'-(2-pyridyl)-~{N}'-(2-thienylmethyl)ethane-1,2-diamine
SMILES	c1ccnc(c1)N(Cc2cccs2)CCN(C)C
Canonical_SMILES	CN(CCN(c1ccccn1)Cc1cccs1)C
InChI	1/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3
InChI_3D	1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,5,6,14,13,7,12,8,9,15,17,16,18/E:(1,2)/rA:37cCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;d5;;;s8;;s13;d6s9;s9s12s13;s10s11s14;s7s8;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;4.5455,-.2137,0;3.5669,-.0012,0;.8675,.4975,0;-.8675,1.5027,0;5.047,.6514,0;3.4641,.995,0;.8675,1.5027,0;2.6113,5.4976,0;.8793,5.5027,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;1.735,2.0001,0;1.7438,5.0001,0;4.3834,1.4,0;0,-.5,0;-1.3001,.2469,0;4.7475,-.6711,0;3.1942,-.3346,0;1.3001,.2469,0;-1.3012,1.7514,0;5.5445,.7013,0;2.8601,5.0638,0;2.3626,5.9313,0;3.0451,5.7463,0;1.1306,5.935,0;.628,5.0704,0;.447,5.754,0;2.8508,1.9299,0;2.3483,1.0653,0;1.2379,3.0016,0;2.2379,2.9987,0;2.2409,3.9987,0;1.2409,4.0016,0;
Duplicates	DB04819_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04819_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04819_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04819_p0.sdf