CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15357_p0 (12414)

Formula C₁₄H₂₃N₃OS

MW 281.42

InChIKey JOLJIIDDOBNFHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.154

PSA 66.49

MR 84.452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.26167

PM7_Total_Energy_ev -3059.63513

PM7_Electronic_Energy_ev -21662.14463

PM7_Dipole_Debye 1.41782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 334.82

PM7_COSMO_Volue_cubic_ang 357.45

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 2.8735880829015543

OPENEYE_Name 3-hexoxy-4-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1,2,5-thiadiazole

SMILES c1(c(nsn1)OCCCCCC)C2=CCCN(C2)C

Canonical_SMILES CCCCCCOc1nsnc1C1=CCCN(C1)C

InChI 1/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3

InChI_3D 1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3

AuxInfo 1/0/N:8,9,10,11,12,13,5,3,7,14,6,4,1,2,15,16,17,18,19/rA:42cCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1d3;s3;s4;s5;;;s8;s10;s11;s12;s13;d1;d2;s6s7s9;s2s14;s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-1.7328,-.0038,0;-2.6488,.4011,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.3084,3.8681,0;0,3.0104,0;-7.616,2.9166,0;-6.6644,2.609,0;-5.7129,2.3015,0;-4.7613,1.994,0;-3.8098,1.6864,0;-1.8372,-.9982,0;-3.3188,-.3435,0;0,2.0104,0;-2.8583,1.3789,0;-2.8144,-1.2123,0;0,-.5,0;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;-7.7842,4.0219,0;-6.8326,3.7143,0;-7.1546,4.3439,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-7.7697,2.4408,0;-8.0917,3.0703,0;-6.5106,3.0848,0;-6.8182,2.1333,0;-5.5591,2.7773,0;-5.8666,1.8257,0;-4.6076,2.4697,0;-4.9151,1.5182,0;-3.656,2.1622,0;-3.9636,1.2107,0;

Duplicates DB15357_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15357_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15357_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15357_p0.sdf

Formula	C₁₄H₂₃N₃OS
MW	281.42
InChIKey	JOLJIIDDOBNFHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.154
PSA	66.49
MR	84.452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.26167
PM7_Total_Energy_ev	-3059.63513
PM7_Electronic_Energy_ev	-21662.14463
PM7_Dipole_Debye	1.41782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	334.82
PM7_COSMO_Volue_cubic_ang	357.45
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	2.8735880829015543
OPENEYE_Name	3-hexoxy-4-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1,2,5-thiadiazole
SMILES	c1(c(nsn1)OCCCCCC)C2=CCCN(C2)C
Canonical_SMILES	CCCCCCOc1nsnc1C1=CCCN(C1)C
InChI	1/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
InChI_3D	1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
AuxInfo	1/0/N:8,9,10,11,12,13,5,3,7,14,6,4,1,2,15,16,17,18,19/rA:42cCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1d3;s3;s4;s5;;;s8;s10;s11;s12;s13;d1;d2;s6s7s9;s2s14;s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-1.7328,-.0038,0;-2.6488,.4011,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.3084,3.8681,0;0,3.0104,0;-7.616,2.9166,0;-6.6644,2.609,0;-5.7129,2.3015,0;-4.7613,1.994,0;-3.8098,1.6864,0;-1.8372,-.9982,0;-3.3188,-.3435,0;0,2.0104,0;-2.8583,1.3789,0;-2.8144,-1.2123,0;0,-.5,0;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;-7.7842,4.0219,0;-6.8326,3.7143,0;-7.1546,4.3439,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-7.7697,2.4408,0;-8.0917,3.0703,0;-6.5106,3.0848,0;-6.8182,2.1333,0;-5.5591,2.7773,0;-5.8666,1.8257,0;-4.6076,2.4697,0;-4.9151,1.5182,0;-3.656,2.1622,0;-3.9636,1.2107,0;
Duplicates	DB15357_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15357_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15357_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15357_p0.sdf