CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07996_s0_p7 (7510)

Formula C₁₄H₁₈N₃O₂S

MW 292.38

InChIKey BDVFVCGFMNCYPV-AEXZBXKINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.7789

PSA 75.26

MR 86.4414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.15955

PM7_Total_Energy_ev -3281.12931

PM7_Electronic_Energy_ev -24660.00872

PM7_Dipole_Debye 17.34524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.964

PM7_LUMO_Energy_ev -4.036

PM7_COSMO_Area_square_ang 281.62

PM7_COSMO_Volue_cubic_ang 340.14

PM7_Electron_Affinity_ev 4.036

PM7_Ionization_Energy_ev 11.964

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -8

PM7_Electronigativity_ev 8

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 8.072653884964682

OPENEYE_Name 5-[(1~{S},2~{R})-2-methylpiperazin-4-ium-1-yl]sulfonylisoquinoline

SMILES c1cc2cnccc2c(c1)S(=O)(=O)N3CC[NH2+]CC3C

Canonical_SMILES C[C@@H]1C[NH2+]CCN1S(=O)(=O)c1cccc2c1ccnc2

InChI 1/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/p+1/fC14H18N3O2S/h16H/q+1

InChI_3D 1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:14,1,2,3,4,5,10,11,12,6,13,7,8,9,15,16,17,18,19,20/E:(18,19)/F:m/E:m/CRV:20.6/rA:38cCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2s6;s4d7;d3s8;;s10;;s12;s13;s5d6;s10s12;s11s13;;;s9s17d18d19;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;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;.007,-4.0029,0;.006,-2.9978,0;1.7418,-4.0011,0;1.7408,-2.996,0;3.4648,-3.2964,0;3.4848,1.0014,0;.875,-4.5095,0;.8728,-2.4993,0;-.1282,-1.5004,0;1.8718,-1.4982,0;.8718,-1.4993,0;-.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;-.4853,-3.9157,0;-.1653,-4.4723,0;-.1647,-2.5278,0;-.4864,-3.0847,0;1.9152,-4.4701,0;2.234,-3.9128,0;1.9104,-2.5256,0;3.3789,-3.789,0;3.5506,-2.8038,0;3.9574,-3.3823,0;.5533,-4.8922,0;1.1975,-4.8916,0;

Duplicates DB07996_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07996_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07996_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07996_s0_p7.sdf

Formula	C₁₄H₁₈N₃O₂S
MW	292.38
InChIKey	BDVFVCGFMNCYPV-AEXZBXKINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.7789
PSA	75.26
MR	86.4414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.15955
PM7_Total_Energy_ev	-3281.12931
PM7_Electronic_Energy_ev	-24660.00872
PM7_Dipole_Debye	17.34524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.964
PM7_LUMO_Energy_ev	-4.036
PM7_COSMO_Area_square_ang	281.62
PM7_COSMO_Volue_cubic_ang	340.14
PM7_Electron_Affinity_ev	4.036
PM7_Ionization_Energy_ev	11.964
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-8
PM7_Electronigativity_ev	8
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	8.072653884964682
OPENEYE_Name	5-[(1~{S},2~{R})-2-methylpiperazin-4-ium-1-yl]sulfonylisoquinoline
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)N3CC[NH2+]CC3C
Canonical_SMILES	C[C@@H]1C[NH2+]CCN1S(=O)(=O)c1cccc2c1ccnc2
InChI	1/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/p+1/fC14H18N3O2S/h16H/q+1
InChI_3D	1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,5,10,11,12,6,13,7,8,9,15,16,17,18,19,20/E:(18,19)/F:m/E:m/CRV:20.6/rA:38cCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2s6;s4d7;d3s8;;s10;;s12;s13;s5d6;s10s12;s11s13;;;s9s17d18d19;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;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;.007,-4.0029,0;.006,-2.9978,0;1.7418,-4.0011,0;1.7408,-2.996,0;3.4648,-3.2964,0;3.4848,1.0014,0;.875,-4.5095,0;.8728,-2.4993,0;-.1282,-1.5004,0;1.8718,-1.4982,0;.8718,-1.4993,0;-.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;-.4853,-3.9157,0;-.1653,-4.4723,0;-.1647,-2.5278,0;-.4864,-3.0847,0;1.9152,-4.4701,0;2.234,-3.9128,0;1.9104,-2.5256,0;3.3789,-3.789,0;3.5506,-2.8038,0;3.9574,-3.3823,0;.5533,-4.8922,0;1.1975,-4.8916,0;
Duplicates	DB07996_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07996_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07996_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07996_s0_p7.sdf