CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08798 (8430)

Formula C₁₁H₁₃N₃O₃S

MW 267.3

InChIKey CYFLXLSBHQBMFT-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 3.4094

PSA 106.6

MR 67.9531

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.14008

PM7_Total_Energy_ev -3146.90022

PM7_Electronic_Energy_ev -20678.4475

PM7_Dipole_Debye 8.50476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 265.35

PM7_COSMO_Volue_cubic_ang 300.37

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.4368270057711894

OPENEYE_Name 4-amino-~{N}-(4,5-dimethyloxazol-2-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2nc(c(o2)C)C

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1oc(c(n1)C)C

InChI 1/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)/f/h14H

InChI_3D 1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)

AuxInfo 1/1/N:10,11,1,2,3,4,7,8,5,6,9,13,12,14,15,16,17,18/E:(3,4)(5,6)(15,16)/F:m/E:m/CRV:18.6/rA:31nCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;s8;s7d9;s5;s9;;;s8s9;s6s14d15d16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s13;s13;s14;/rC:3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;3.1036,5.1813,0;2.683,3.2154,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.4738,2.2375,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.9417,6.4942,0;3.7885,6.3131,0;2.6357,.9246,0;

Duplicates DB08798

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08798.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08798.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08798.sdf

Formula	C₁₁H₁₃N₃O₃S
MW	267.3
InChIKey	CYFLXLSBHQBMFT-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	3.4094
PSA	106.6
MR	67.9531
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.14008
PM7_Total_Energy_ev	-3146.90022
PM7_Electronic_Energy_ev	-20678.4475
PM7_Dipole_Debye	8.50476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	265.35
PM7_COSMO_Volue_cubic_ang	300.37
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.4368270057711894
OPENEYE_Name	4-amino-~{N}-(4,5-dimethyloxazol-2-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2nc(c(o2)C)C
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1oc(c(n1)C)C
InChI	1/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)/f/h14H
InChI_3D	1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)
AuxInfo	1/1/N:10,11,1,2,3,4,7,8,5,6,9,13,12,14,15,16,17,18/E:(3,4)(5,6)(15,16)/F:m/E:m/CRV:18.6/rA:31nCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;s8;s7d9;s5;s9;;;s8s9;s6s14d15d16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s13;s13;s14;/rC:3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;3.1036,5.1813,0;2.683,3.2154,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.4738,2.2375,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.9417,6.4942,0;3.7885,6.3131,0;2.6357,.9246,0;
Duplicates	DB08798
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08798.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08798.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08798.sdf