CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07879_p7 (7385)

Formula C₁₈H₁₇N₄O₃S

MW 369.42

InChIKey SMSIXMLQOONOQQ-PSLYCIIBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.9296

PSA 118.6

MR 100.869

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.84845

PM7_Total_Energy_ev -4239.01355

PM7_Electronic_Energy_ev -32480.4803

PM7_Dipole_Debye 9.31899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.673

PM7_LUMO_Energy_ev -4.274

PM7_COSMO_Area_square_ang 359.67

PM7_COSMO_Volue_cubic_ang 414.48

PM7_Electron_Affinity_ev 4.274

PM7_Ionization_Energy_ev 11.673

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -7.9735

PM7_Electronigativity_ev 7.9735

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 8.592607413163941

OPENEYE_Name 5-(3-phenyl-6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-1-ium-7-carbonyl)thiophene-2-carbohydroxamic acid

SMILES c1ccc(cc1)c2c[nH+]c3n2CCN(C3)C(=O)c4ccc(s4)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(s1)C(=O)N1CCn2c(C1)[nH]cc2c1ccccc1

InChI 1/C18H16N4O3S/c23-17(20-25)14-6-7-15(26-14)18(24)21-8-9-22-13(10-19-16(22)11-21)12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,20,23)/p+1/fC18H17N4O3S/h19-20H/q+1

InChI_3D 1S/C18H17N4O3S/c23-17(20-25)14-6-7-15(26-14)18(24)21-8-9-22-13(10-19-16(22)11-21)12-4-2-1-3-5-12/h1-7,10,19,25H,8-9,11H2,(H,20,23)

AuxInfo 1/1/N:1,2,3,4,5,7,6,18,17,8,16,9,10,12,11,13,15,14,19,22,21,20,24,23,25,26/E:(2,3)(4,5)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d4s5;d8s9;d6;d7;;s11;s12;s13;;s17;s8d13;s10s13s17;s14s16s18;s15;d14;d15;s22;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s22;s25;s19;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;3.9848,1.4768,0;2.3347,2.013,0;-1.8349,-.0136,0;-2.8148,.1936,0;3.2858,-.5036,0;3.0028,1.262,0;2.6938,.311,0;-1.732,-1.0082,0;-3.3168,-.673,0;1.736,-1.0071,0;-.8653,-1.507,0;-4.3114,-.7771,0;.868,-1.5037,0;.868,.5079,0;;2.6938,-1.3184,0;1.736,0,0;0,-1.0058,0;-4.7185,-1.6905,0;-.8639,-2.507,0;-4.8988,.0321,0;-5.713,-1.7946,0;-2.6441,-1.4192,0;3.7787,3.6496,0;4.7844,2.5374,0;2.3114,3.3411,0;4.3204,1.1062,0;1.8453,1.9105,0;-1.4633,.3208,0;-3.018,.6505,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-4.4247,-2.0952,0;-5.9166,-2.2513,0;2.8483,-1.7939,0;

Duplicates DB07879_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07879_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07879_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07879_p7.sdf

Formula	C₁₈H₁₇N₄O₃S
MW	369.42
InChIKey	SMSIXMLQOONOQQ-PSLYCIIBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.9296
PSA	118.6
MR	100.869
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.84845
PM7_Total_Energy_ev	-4239.01355
PM7_Electronic_Energy_ev	-32480.4803
PM7_Dipole_Debye	9.31899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.673
PM7_LUMO_Energy_ev	-4.274
PM7_COSMO_Area_square_ang	359.67
PM7_COSMO_Volue_cubic_ang	414.48
PM7_Electron_Affinity_ev	4.274
PM7_Ionization_Energy_ev	11.673
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-7.9735
PM7_Electronigativity_ev	7.9735
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	8.592607413163941
OPENEYE_Name	5-(3-phenyl-6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-1-ium-7-carbonyl)thiophene-2-carbohydroxamic acid
SMILES	c1ccc(cc1)c2c[nH+]c3n2CCN(C3)C(=O)c4ccc(s4)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(s1)C(=O)N1CCn2c(C1)[nH]cc2c1ccccc1
InChI	1/C18H16N4O3S/c23-17(20-25)14-6-7-15(26-14)18(24)21-8-9-22-13(10-19-16(22)11-21)12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,20,23)/p+1/fC18H17N4O3S/h19-20H/q+1
InChI_3D	1S/C18H17N4O3S/c23-17(20-25)14-6-7-15(26-14)18(24)21-8-9-22-13(10-19-16(22)11-21)12-4-2-1-3-5-12/h1-7,10,19,25H,8-9,11H2,(H,20,23)
AuxInfo	1/1/N:1,2,3,4,5,7,6,18,17,8,16,9,10,12,11,13,15,14,19,22,21,20,24,23,25,26/E:(2,3)(4,5)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d4s5;d8s9;d6;d7;;s11;s12;s13;;s17;s8d13;s10s13s17;s14s16s18;s15;d14;d15;s22;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s22;s25;s19;/rC:3.6242,3.174,0;4.2954,2.4328,0;2.6454,2.969,0;3.9848,1.4768,0;2.3347,2.013,0;-1.8349,-.0136,0;-2.8148,.1936,0;3.2858,-.5036,0;3.0028,1.262,0;2.6938,.311,0;-1.732,-1.0082,0;-3.3168,-.673,0;1.736,-1.0071,0;-.8653,-1.507,0;-4.3114,-.7771,0;.868,-1.5037,0;.868,.5079,0;;2.6938,-1.3184,0;1.736,0,0;0,-1.0058,0;-4.7185,-1.6905,0;-.8639,-2.507,0;-4.8988,.0321,0;-5.713,-1.7946,0;-2.6441,-1.4192,0;3.7787,3.6496,0;4.7844,2.5374,0;2.3114,3.3411,0;4.3204,1.1062,0;1.8453,1.9105,0;-1.4633,.3208,0;-3.018,.6505,0;3.7858,-.5036,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-4.4247,-2.0952,0;-5.9166,-2.2513,0;2.8483,-1.7939,0;
Duplicates	DB07879_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07879_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07879_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07879_p7.sdf