CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12392_p7_t0 (10153)

Formula C₁₆H₂₀N₃O₄S

MW 350.41

InChIKey FECGNJPYVFEKOD-QMTRGHTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.3599

PSA 101.22

MR 90.8649

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.79253

PM7_Total_Energy_ev -4142.3668

PM7_Electronic_Energy_ev -29947.6165

PM7_Dipole_Debye 26.42251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.859

PM7_LUMO_Energy_ev -4.792

PM7_COSMO_Area_square_ang 366.23

PM7_COSMO_Volue_cubic_ang 406.09

PM7_Electron_Affinity_ev 4.792

PM7_Ionization_Energy_ev 10.859

PM7_Energy_Gap_ev 6.067

PM7_Global_Hardness_ev 3.0335

PM7_Global_Softness_ev 0.3296522169111587

PM7_Chemical_Potential_ev -7.8255

PM7_Electronigativity_ev 7.8255

PM7_Back_Donation_Energy_ev -0.758375

PM7_Electrophilicity_ev 10.0936954425581

OPENEYE_Name [4-[3-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]pyrrol-1-yl]sulfonylphenyl]methyl-dimethyl-ammonium

SMILES c1cc(ccc1C[NH+](C)C)S(=O)(=O)n2ccc(c2)C=CC(=O)NO

Canonical_SMILES ONC(=O)/C=C/c1ccn(c1)S(=O)(=O)c1ccc(cc1)C[NH+](C)C

InChI 1/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/p+1/fC16H20N3O4S/h17-18H/q+1

InChI_3D 1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/p+1/b8-5+

AuxInfo 1/1/N:14,15,1,2,11,3,4,12,5,6,16,7,9,8,10,13,18,19,17,20,23,21,22,24/E:(1,2)(3,4)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5d7;s1d2;s3d4;s8;w11;s12;;;s9;s6s7;s13;s14s15s16;d13;;;s18;s10s17d21d22;s1;s2;s3;s4;s5;s6;s7;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;s23;s19;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4947,5.553,0;.4977,3.5426,0;1.5883,-.8097,0;2.583,-.7064,0;3.1698,-1.5161,0;-.5084,7.5515,0;1.4916,7.5545,0;.4931,6.553,0;.5008,1.5426,0;4.1644,-1.4128,0;.4916,7.553,0;2.7619,-2.4292,0;1.4993,2.5441,0;-.5007,2.5411,0;4.7512,-2.2225,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.3844,-1.2663,0;2.7869,-.2499,0;-.5076,7.0515,0;-.5092,8.0515,0;-1.0084,7.5507,0;1.4908,8.0545,0;1.4924,7.0545,0;1.9916,7.5553,0;.9931,6.5538,0;-.0069,6.5522,0;4.3683,-.9563,0;5.2485,-2.1709,0;.4908,8.053,0;

Duplicates DB12392_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p7_t0.sdf

Formula	C₁₆H₂₀N₃O₄S
MW	350.41
InChIKey	FECGNJPYVFEKOD-QMTRGHTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.3599
PSA	101.22
MR	90.8649
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.79253
PM7_Total_Energy_ev	-4142.3668
PM7_Electronic_Energy_ev	-29947.6165
PM7_Dipole_Debye	26.42251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.859
PM7_LUMO_Energy_ev	-4.792
PM7_COSMO_Area_square_ang	366.23
PM7_COSMO_Volue_cubic_ang	406.09
PM7_Electron_Affinity_ev	4.792
PM7_Ionization_Energy_ev	10.859
PM7_Energy_Gap_ev	6.067
PM7_Global_Hardness_ev	3.0335
PM7_Global_Softness_ev	0.3296522169111587
PM7_Chemical_Potential_ev	-7.8255
PM7_Electronigativity_ev	7.8255
PM7_Back_Donation_Energy_ev	-0.758375
PM7_Electrophilicity_ev	10.0936954425581
OPENEYE_Name	[4-[3-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]pyrrol-1-yl]sulfonylphenyl]methyl-dimethyl-ammonium
SMILES	c1cc(ccc1C[NH+](C)C)S(=O)(=O)n2ccc(c2)C=CC(=O)NO
Canonical_SMILES	ONC(=O)/C=C/c1ccn(c1)S(=O)(=O)c1ccc(cc1)C[NH+](C)C
InChI	1/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/p+1/fC16H20N3O4S/h17-18H/q+1
InChI_3D	1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/p+1/b8-5+
AuxInfo	1/1/N:14,15,1,2,11,3,4,12,5,6,16,7,9,8,10,13,18,19,17,20,23,21,22,24/E:(1,2)(3,4)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5d7;s1d2;s3d4;s8;w11;s12;;;s9;s6s7;s13;s14s15s16;d13;;;s18;s10s17d21d22;s1;s2;s3;s4;s5;s6;s7;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;s23;s19;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4947,5.553,0;.4977,3.5426,0;1.5883,-.8097,0;2.583,-.7064,0;3.1698,-1.5161,0;-.5084,7.5515,0;1.4916,7.5545,0;.4931,6.553,0;.5008,1.5426,0;4.1644,-1.4128,0;.4916,7.553,0;2.7619,-2.4292,0;1.4993,2.5441,0;-.5007,2.5411,0;4.7512,-2.2225,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.3844,-1.2663,0;2.7869,-.2499,0;-.5076,7.0515,0;-.5092,8.0515,0;-1.0084,7.5507,0;1.4908,8.0545,0;1.4924,7.0545,0;1.9916,7.5553,0;.9931,6.5538,0;-.0069,6.5522,0;4.3683,-.9563,0;5.2485,-2.1709,0;.4908,8.053,0;
Duplicates	DB12392_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p7_t0.sdf