CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08162_p0 (7729)

Formula C₁₄H₁₇N₃O₂S

MW 291.37

InChIKey NGOGFTYYXHNFQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 2.5663

PSA 70.68

MR 85.4787

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.70635

PM7_Total_Energy_ev -3274.09391

PM7_Electronic_Energy_ev -24161.46331

PM7_Dipole_Debye 4.42106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -1.54

PM7_COSMO_Area_square_ang 280.75

PM7_COSMO_Volue_cubic_ang 336.35

PM7_Electron_Affinity_ev 1.54

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 7.666

PM7_Global_Hardness_ev 3.833

PM7_Global_Softness_ev 0.26089225150013046

PM7_Chemical_Potential_ev -5.373

PM7_Electronigativity_ev 5.373

PM7_Back_Donation_Energy_ev -0.95825

PM7_Electrophilicity_ev 3.7658660318288546

OPENEYE_Name 5-[[(1~{R})-1,4-diazepan-1-yl]sulfonyl]isoquinoline

SMILES c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3

Canonical_SMILES O=S(=O)(c1cccc2c1ccnc2)N1CCNCCC1

InChI 1/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2

InChI_3D 1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2

AuxInfo 1/0/N:1,10,2,3,4,11,5,13,12,14,6,7,8,9,16,15,17,18,19,20/E:(18,19)/CRV:20.6/rA:37cCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2s6;s4d7;d3s8;;s10;s10;;s13;s5d6;s11s13;s12s14;;;s9s17d18d19;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:0,1.0089,0;.8707,1.5185,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;-.2484,-5.4117,0;.3804,-6.1981,0;-.0302,-4.4326,0;2.0078,-5.4126,0;1.7825,-4.4318,0;3.4848,1.0014,0;1.3804,-6.2001,0;.8744,-3.9993,0;1.8726,-2.2482,0;-.1274,-2.2504,0;.8726,-2.2493,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-.5591,-5.8034,0;-.6997,-5.1965,0;.4912,-6.6856,0;-.07,-6.4151,0;-.5302,-4.4339,0;-.1416,-3.9452,0;2.4581,-5.1951,0;2.3199,-5.8033,0;1.8921,-3.944,0;2.2825,-4.4306,0;1.597,-6.6508,0;

Duplicates DB08162_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08162_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08162_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08162_p0.sdf

Formula	C₁₄H₁₇N₃O₂S
MW	291.37
InChIKey	NGOGFTYYXHNFQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	2.5663
PSA	70.68
MR	85.4787
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.70635
PM7_Total_Energy_ev	-3274.09391
PM7_Electronic_Energy_ev	-24161.46331
PM7_Dipole_Debye	4.42106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-1.54
PM7_COSMO_Area_square_ang	280.75
PM7_COSMO_Volue_cubic_ang	336.35
PM7_Electron_Affinity_ev	1.54
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	7.666
PM7_Global_Hardness_ev	3.833
PM7_Global_Softness_ev	0.26089225150013046
PM7_Chemical_Potential_ev	-5.373
PM7_Electronigativity_ev	5.373
PM7_Back_Donation_Energy_ev	-0.95825
PM7_Electrophilicity_ev	3.7658660318288546
OPENEYE_Name	5-[[(1~{R})-1,4-diazepan-1-yl]sulfonyl]isoquinoline
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3
Canonical_SMILES	O=S(=O)(c1cccc2c1ccnc2)N1CCNCCC1
InChI	1/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
InChI_3D	1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
AuxInfo	1/0/N:1,10,2,3,4,11,5,13,12,14,6,7,8,9,16,15,17,18,19,20/E:(18,19)/CRV:20.6/rA:37cCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2s6;s4d7;d3s8;;s10;s10;;s13;s5d6;s11s13;s12s14;;;s9s17d18d19;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:0,1.0089,0;.8707,1.5185,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;-.2484,-5.4117,0;.3804,-6.1981,0;-.0302,-4.4326,0;2.0078,-5.4126,0;1.7825,-4.4318,0;3.4848,1.0014,0;1.3804,-6.2001,0;.8744,-3.9993,0;1.8726,-2.2482,0;-.1274,-2.2504,0;.8726,-2.2493,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-.5591,-5.8034,0;-.6997,-5.1965,0;.4912,-6.6856,0;-.07,-6.4151,0;-.5302,-4.4339,0;-.1416,-3.9452,0;2.4581,-5.1951,0;2.3199,-5.8033,0;1.8921,-3.944,0;2.2825,-4.4306,0;1.597,-6.6508,0;
Duplicates	DB08162_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08162_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08162_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08162_p0.sdf