CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14033 (11773)

Formula C₁₃H₁₅N₃O₄S

MW 309.34

InChIKey JFNWFXVFBDDWCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 3.2774

PSA 114.88

MR 77.8614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.95813

PM7_Total_Energy_ev -3714.35237

PM7_Electronic_Energy_ev -26612.28623

PM7_Dipole_Debye 4.87567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 298.04

PM7_COSMO_Volue_cubic_ang 346.22

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 2.57600500651736

OPENEYE_Name ~{N}-(4-aminophenyl)sulfonyl-~{N}-(3,4-dimethylisoxazol-5-yl)acetamide

SMILES c1cc(ccc1N)S(=O)(=O)N(c2c(c(no2)C)C)C(=O)C

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)N(c1onc(c1C)C)C(=O)C

InChI 1/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3

InChI_3D 1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3

AuxInfo 1/0/N:11,12,13,1,2,3,4,5,8,10,6,7,9,15,14,16,17,18,19,20,21/E:(4,5)(6,7)(18,19)/CRV:21.6/rA:36nCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8;s10;d8;s6;s9s10;d10;;;s9s14;s7s16d18d19;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;/rC:-5.1614,-.2153,0;-4,-1.5042,0;-4.4147,.4576,0;-3.2532,-.8313,0;;-4.9503,-1.1928,0;-3.4568,.153,0;1.0015,0,0;-.3065,.9518,0;-2.1794,2.47,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.4365,3.1394,0;1.3133,.9518,0;-5.6931,-1.8623,0;-1.9711,1.4919,0;-3.1306,2.7786,0;-3.3834,1.5653,0;-2.0445,.0796,0;.5008,1.5426,0;-2.7139,.8225,0;-5.6372,-.0617,0;-3.8965,-1.9934,0;-4.5203,.9463,0;-2.7781,-.987,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.7712,3.5108,0;-1.1018,2.768,0;-1.0651,3.4741,0;-6.1687,-1.7079,0;-5.589,-2.3513,0;

Duplicates DB14033

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14033.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14033.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14033.sdf

Formula	C₁₃H₁₅N₃O₄S
MW	309.34
InChIKey	JFNWFXVFBDDWCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	3.2774
PSA	114.88
MR	77.8614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.95813
PM7_Total_Energy_ev	-3714.35237
PM7_Electronic_Energy_ev	-26612.28623
PM7_Dipole_Debye	4.87567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	298.04
PM7_COSMO_Volue_cubic_ang	346.22
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	2.57600500651736
OPENEYE_Name	~{N}-(4-aminophenyl)sulfonyl-~{N}-(3,4-dimethylisoxazol-5-yl)acetamide
SMILES	c1cc(ccc1N)S(=O)(=O)N(c2c(c(no2)C)C)C(=O)C
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)N(c1onc(c1C)C)C(=O)C
InChI	1/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3
InChI_3D	1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3
AuxInfo	1/0/N:11,12,13,1,2,3,4,5,8,10,6,7,9,15,14,16,17,18,19,20,21/E:(4,5)(6,7)(18,19)/CRV:21.6/rA:36nCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8;s10;d8;s6;s9s10;d10;;;s9s14;s7s16d18d19;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;/rC:-5.1614,-.2153,0;-4,-1.5042,0;-4.4147,.4576,0;-3.2532,-.8313,0;;-4.9503,-1.1928,0;-3.4568,.153,0;1.0015,0,0;-.3065,.9518,0;-2.1794,2.47,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.4365,3.1394,0;1.3133,.9518,0;-5.6931,-1.8623,0;-1.9711,1.4919,0;-3.1306,2.7786,0;-3.3834,1.5653,0;-2.0445,.0796,0;.5008,1.5426,0;-2.7139,.8225,0;-5.6372,-.0617,0;-3.8965,-1.9934,0;-4.5203,.9463,0;-2.7781,-.987,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.7712,3.5108,0;-1.1018,2.768,0;-1.0651,3.4741,0;-6.1687,-1.7079,0;-5.589,-2.3513,0;
Duplicates	DB14033
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14033.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14033.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14033.sdf