CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16022_p0 (12736)

Formula C₁₄H₁₉N₃S

MW 261.38

InChIKey RCGYDFVCAAKKNG-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 2.65

logP 2.7113

PSA 47.61

MR 78.125

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.81867

PM7_Total_Energy_ev -2710.13482

PM7_Electronic_Energy_ev -19375.9227

PM7_Dipole_Debye 2.63896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 301.27

PM7_COSMO_Volue_cubic_ang 336.19

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -4.2565

PM7_Electronigativity_ev 4.2565

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 2.2425785678920658

OPENEYE_Name ~{N},~{N}-dimethyl-~{N}'-(2-pyridyl)-~{N}'-(3-thienylmethyl)ethane-1,2-diamine

SMILES c1ccnc(c1)N(Cc2ccsc2)CCN(C)C

Canonical_SMILES CN(CCN(c1ccccn1)Cc1cscc1)C

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

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

AuxInfo 1/0/N:10,11,1,2,3,4,5,14,13,6,12,7,8,9,15,17,16,18/E:(1,2)/rA:37cCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;;;s8;;s13;d5s9;s9s12s13;s10s11s14;s6s7;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;3.5646,-.0014,0;-.8675,1.5027,0;4.5424,-.2108,0;4.3798,1.4008,0;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;5.0492,.6517,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.1921,-.3349,0;-1.3012,1.7514,0;4.7437,-.6685,0;4.4851,1.8896,0;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 DB16022_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16022_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16022_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16022_p0.sdf

Formula	C₁₄H₁₉N₃S
MW	261.38
InChIKey	RCGYDFVCAAKKNG-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	2.65
logP	2.7113
PSA	47.61
MR	78.125
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.81867
PM7_Total_Energy_ev	-2710.13482
PM7_Electronic_Energy_ev	-19375.9227
PM7_Dipole_Debye	2.63896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	301.27
PM7_COSMO_Volue_cubic_ang	336.19
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-4.2565
PM7_Electronigativity_ev	4.2565
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	2.2425785678920658
OPENEYE_Name	~{N},~{N}-dimethyl-~{N}'-(2-pyridyl)-~{N}'-(3-thienylmethyl)ethane-1,2-diamine
SMILES	c1ccnc(c1)N(Cc2ccsc2)CCN(C)C
Canonical_SMILES	CN(CCN(c1ccccn1)Cc1cscc1)C
InChI	1/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3
InChI_3D	1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,5,14,13,6,12,7,8,9,15,17,16,18/E:(1,2)/rA:37cCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;;;s8;;s13;d5s9;s9s12s13;s10s11s14;s6s7;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;3.5646,-.0014,0;-.8675,1.5027,0;4.5424,-.2108,0;4.3798,1.4008,0;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;5.0492,.6517,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.1921,-.3349,0;-1.3012,1.7514,0;4.7437,-.6685,0;4.4851,1.8896,0;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	DB16022_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16022_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16022_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16022_p0.sdf