CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12392_p0_t0 (10151)

Formula C₁₆H₁₉N₃O₄S

MW 349.4

InChIKey FECGNJPYVFEKOD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.777

PSA 100.02

MR 89.6072

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.80047

PM7_Total_Energy_ev -4135.66398

PM7_Electronic_Energy_ev -29474.37286

PM7_Dipole_Debye 8.78938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 365.96

PM7_COSMO_Volue_cubic_ang 401.18

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 3.0875695154614076

OPENEYE_Name (~{E})-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enehydroxamic acid

SMILES c1cc(ccc1CN(C)C)S(=O)(=O)n2ccc(c2)C=CC(=O)NO

Canonical_SMILES ONC(=O)/C=C/c1ccn(c1)S(=O)(=O)c1ccc(cc1)CN(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)/f/h17H

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)/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:43nCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/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;/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;1.3569,8.0543,0;-.3752,8.0517,0;.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;1.6075,7.6217,0;1.1062,8.4869,0;1.7895,8.305,0;-.1258,8.4851,0;-.6245,7.6183,0;-.8086,8.301,0;.9931,6.5538,0;-.0069,6.5522,0;4.3683,-.9563,0;5.2485,-2.1709,0;

Duplicates DB12392_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p0_t0.sdf

Formula	C₁₆H₁₉N₃O₄S
MW	349.4
InChIKey	FECGNJPYVFEKOD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.777
PSA	100.02
MR	89.6072
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.80047
PM7_Total_Energy_ev	-4135.66398
PM7_Electronic_Energy_ev	-29474.37286
PM7_Dipole_Debye	8.78938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	365.96
PM7_COSMO_Volue_cubic_ang	401.18
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	3.0875695154614076
OPENEYE_Name	(~{E})-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enehydroxamic acid
SMILES	c1cc(ccc1CN(C)C)S(=O)(=O)n2ccc(c2)C=CC(=O)NO
Canonical_SMILES	ONC(=O)/C=C/c1ccn(c1)S(=O)(=O)c1ccc(cc1)CN(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)/f/h17H
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)/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:43nCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/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;/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;1.3569,8.0543,0;-.3752,8.0517,0;.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;1.6075,7.6217,0;1.1062,8.4869,0;1.7895,8.305,0;-.1258,8.4851,0;-.6245,7.6183,0;-.8086,8.301,0;.9931,6.5538,0;-.0069,6.5522,0;4.3683,-.9563,0;5.2485,-2.1709,0;
Duplicates	DB12392_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p0_t0.sdf