CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07996_s0_p0 (7509)

Formula C₁₄H₁₇N₃O₂S

MW 291.37

InChIKey BDVFVCGFMNCYPV-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 1

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 0.83

logP 2.5647

PSA 70.68

MR 85.4787

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.07094

PM7_Total_Energy_ev -3274.10747

PM7_Electronic_Energy_ev -24261.99679

PM7_Dipole_Debye 4.14216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -1.501

PM7_COSMO_Area_square_ang 280.78

PM7_COSMO_Volue_cubic_ang 337.29

PM7_Electron_Affinity_ev 1.501

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -5.3685

PM7_Electronigativity_ev 5.3685

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 3.726023561732385

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

SMILES c1cc2cnccc2c(c1)S(=O)(=O)N3CCNCC3C

Canonical_SMILES C[C@@H]1CNCCN1S(=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

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/t11-/m1/s1

AuxInfo 1/0/N:14,1,2,3,4,5,10,11,12,6,13,7,8,9,15,16,17,18,19,20/E:(18,19)/CRV:20.6/rA:37cCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/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;/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;.0071,-4.0128,0;.006,-3.0077,0;1.7419,-4.011,0;1.7408,-3.0059,0;3.4639,-3.3112,0;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;-.1626,-4.4832,0;-.4855,-3.927,0;-.4862,-3.096,0;-.1673,-2.5387,0;2.2342,-3.9241,0;1.9125,-4.4809,0;1.9131,-2.5365,0;3.5512,-2.8189,0;3.3767,-3.8036,0;3.9563,-3.3985,0;.8755,-5.0095,0;

Duplicates DB07996_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07996_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07996_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07996_s0_p0.sdf

Formula	C₁₄H₁₇N₃O₂S
MW	291.37
InChIKey	BDVFVCGFMNCYPV-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	1
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	0.83
logP	2.5647
PSA	70.68
MR	85.4787
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.07094
PM7_Total_Energy_ev	-3274.10747
PM7_Electronic_Energy_ev	-24261.99679
PM7_Dipole_Debye	4.14216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-1.501
PM7_COSMO_Area_square_ang	280.78
PM7_COSMO_Volue_cubic_ang	337.29
PM7_Electron_Affinity_ev	1.501
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-5.3685
PM7_Electronigativity_ev	5.3685
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	3.726023561732385
OPENEYE_Name	5-[(1~{S},2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)N3CCNCC3C
Canonical_SMILES	C[C@@H]1CNCCN1S(=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
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/t11-/m1/s1
AuxInfo	1/0/N:14,1,2,3,4,5,10,11,12,6,13,7,8,9,15,16,17,18,19,20/E:(18,19)/CRV:20.6/rA:37cCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/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;/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;.0071,-4.0128,0;.006,-3.0077,0;1.7419,-4.011,0;1.7408,-3.0059,0;3.4639,-3.3112,0;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;-.1626,-4.4832,0;-.4855,-3.927,0;-.4862,-3.096,0;-.1673,-2.5387,0;2.2342,-3.9241,0;1.9125,-4.4809,0;1.9131,-2.5365,0;3.5512,-2.8189,0;3.3767,-3.8036,0;3.9563,-3.3985,0;.8755,-5.0095,0;
Duplicates	DB07996_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07996_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07996_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07996_s0_p0.sdf