CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04800 (5132)

Formula C₁₀H₁₁N₃O₃S

MW 253.28

InChIKey OTZLVSGSRPNRFT-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 2.4556

PSA 92.6

MR 63.9595

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.16761

PM7_Total_Energy_ev -2996.49621

PM7_Electronic_Energy_ev -18143.3451

PM7_Dipole_Debye 3.39279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 256.24

PM7_COSMO_Volue_cubic_ang 275.53

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 8.834

PM7_Global_Hardness_ev 4.417

PM7_Global_Softness_ev 0.22639800769753227

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -1.10425

PM7_Electrophilicity_ev 2.5583558976681005

OPENEYE_Name (2-methyl-5-phenyl-pyrazol-3-yl)sulfamic acid

SMILES c1ccc(cc1)c2cc(n(n2)C)NS(=O)(=O)O

Canonical_SMILES Cn1nc(cc1NS(=O)(=O)O)c1ccccc1

InChI 1/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)

AuxInfo 1/1/N:10,1,2,3,4,5,6,7,8,9,11,13,12,14,15,16,17/E:(3,4)(5,6)(14,15,16)/F:10,1,2,3,4,5,6,7,8,9,11,13,12,16,14,15,17/E:(3,4)(5,6)(15,16)/CRV:17.6/rA:28nCCCCCCCCCCNNNOOOSHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d6;;d8;s9s10s11;s9;;;;s13d14d15s16;s1;s2;s3;s4;s5;s6;s10;s10;s10;s13;s16;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.2674,-1.3149,0;2.0935,-2.1306,0;.7726,-2.6358,0;1.1805,-1.7228,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;2.0856,-.7581,0;.2753,-2.6875,0;

Duplicates DB04800

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04800.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04800.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04800.sdf

Formula	C₁₀H₁₁N₃O₃S
MW	253.28
InChIKey	OTZLVSGSRPNRFT-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	2.4556
PSA	92.6
MR	63.9595
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.16761
PM7_Total_Energy_ev	-2996.49621
PM7_Electronic_Energy_ev	-18143.3451
PM7_Dipole_Debye	3.39279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	256.24
PM7_COSMO_Volue_cubic_ang	275.53
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	8.834
PM7_Global_Hardness_ev	4.417
PM7_Global_Softness_ev	0.22639800769753227
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-1.10425
PM7_Electrophilicity_ev	2.5583558976681005
OPENEYE_Name	(2-methyl-5-phenyl-pyrazol-3-yl)sulfamic acid
SMILES	c1ccc(cc1)c2cc(n(n2)C)NS(=O)(=O)O
Canonical_SMILES	Cn1nc(cc1NS(=O)(=O)O)c1ccccc1
InChI	1/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)
AuxInfo	1/1/N:10,1,2,3,4,5,6,7,8,9,11,13,12,14,15,16,17/E:(3,4)(5,6)(14,15,16)/F:10,1,2,3,4,5,6,7,8,9,11,13,12,16,14,15,17/E:(3,4)(5,6)(15,16)/CRV:17.6/rA:28nCCCCCCCCCCNNNOOOSHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d6;;d8;s9s10s11;s9;;;;s13d14d15s16;s1;s2;s3;s4;s5;s6;s10;s10;s10;s13;s16;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.2674,-1.3149,0;2.0935,-2.1306,0;.7726,-2.6358,0;1.1805,-1.7228,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;2.0856,-.7581,0;.2753,-2.6875,0;
Duplicates	DB04800
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04800.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04800.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04800.sdf