CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07997_p7 (7512)

Formula C₁₂H₁₆N₃O₂S

MW 266.34

InChIKey PJWUXKNZVMEPPH-AOOQHJOONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.178

PSA 84.05

MR 71.3121

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.04725

PM7_Total_Energy_ev -3008.87226

PM7_Electronic_Energy_ev -20678.45893

PM7_Dipole_Debye 14.96241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.224

PM7_LUMO_Energy_ev -4.245

PM7_COSMO_Area_square_ang 270.92

PM7_COSMO_Volue_cubic_ang 305.28

PM7_Electron_Affinity_ev 4.245

PM7_Ionization_Energy_ev 12.224

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -8.2345

PM7_Electronigativity_ev 8.2345

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 8.498181507707733

OPENEYE_Name 2-(5-isoquinolylsulfonylamino)ethyl-methyl-ammonium

SMILES c1cc2cnccc2c(c1)S(=O)(=O)NCC[NH2+]C

Canonical_SMILES C[NH2+]CCNS(=O)(=O)c1cccc2c1ccnc2

InChI 1/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3/p+1/fC12H16N3O2S/h13H/q+1

InChI_3D 1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3/p+1

AuxInfo 1/1/N:10,1,2,3,4,5,11,12,6,7,8,9,14,13,15,16,17,18/E:(16,17)/F:m/E:m/CRV:18.6/rA:34nCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2s6;s4d7;d3s8;;;s11;s5d6;s10s11;s12;;;s9s15d16d17;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s14;s15;s14;/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;-2.5883,-5.253,0;-.8573,-4.2511,0;.0081,-3.7502,0;3.4848,1.0014,0;-1.7228,-4.7521,0;.8736,-3.2493,0;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;-2.8388,-4.8203,0;-2.3379,-5.6857,0;-3.0211,-5.5035,0;-.6069,-4.6839,0;-1.1078,-3.8184,0;-.2423,-3.3175,0;.2586,-4.183,0;-1.4724,-5.1848,0;1.3069,-3.4988,0;-1.9733,-4.3193,0;

Duplicates DB07997_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07997_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07997_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07997_p7.sdf

Formula	C₁₂H₁₆N₃O₂S
MW	266.34
InChIKey	PJWUXKNZVMEPPH-AOOQHJOONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.178
PSA	84.05
MR	71.3121
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.04725
PM7_Total_Energy_ev	-3008.87226
PM7_Electronic_Energy_ev	-20678.45893
PM7_Dipole_Debye	14.96241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.224
PM7_LUMO_Energy_ev	-4.245
PM7_COSMO_Area_square_ang	270.92
PM7_COSMO_Volue_cubic_ang	305.28
PM7_Electron_Affinity_ev	4.245
PM7_Ionization_Energy_ev	12.224
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-8.2345
PM7_Electronigativity_ev	8.2345
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	8.498181507707733
OPENEYE_Name	2-(5-isoquinolylsulfonylamino)ethyl-methyl-ammonium
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)NCC[NH2+]C
Canonical_SMILES	C[NH2+]CCNS(=O)(=O)c1cccc2c1ccnc2
InChI	1/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3/p+1/fC12H16N3O2S/h13H/q+1
InChI_3D	1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3/p+1
AuxInfo	1/1/N:10,1,2,3,4,5,11,12,6,7,8,9,14,13,15,16,17,18/E:(16,17)/F:m/E:m/CRV:18.6/rA:34nCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2s6;s4d7;d3s8;;;s11;s5d6;s10s11;s12;;;s9s15d16d17;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s14;s15;s14;/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;-2.5883,-5.253,0;-.8573,-4.2511,0;.0081,-3.7502,0;3.4848,1.0014,0;-1.7228,-4.7521,0;.8736,-3.2493,0;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;-2.8388,-4.8203,0;-2.3379,-5.6857,0;-3.0211,-5.5035,0;-.6069,-4.6839,0;-1.1078,-3.8184,0;-.2423,-3.3175,0;.2586,-4.183,0;-1.4724,-5.1848,0;1.3069,-3.4988,0;-1.9733,-4.3193,0;
Duplicates	DB07997_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07997_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07997_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07997_p7.sdf