CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04437_p7 (4750)

Formula C₁₇H₁₆N₄O₃S

MW 356.4

InChIKey ZFGIPRHDRFOMFO-VUEOKQGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.58

logP 1.2228

PSA 145.12

MR 99.1056

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.49267

PM7_Total_Energy_ev -4110.16189

PM7_Electronic_Energy_ev -30563.91759

PM7_Dipole_Debye 11.42301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -1.652

PM7_COSMO_Area_square_ang 351.7

PM7_COSMO_Volue_cubic_ang 392.54

PM7_Electron_Affinity_ev 1.652

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -5.419

PM7_Electronigativity_ev 5.419

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 3.8977383859835415

OPENEYE_Name (2~{R})-2-azaniumyl-3-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]sulfanyl-propanoate

SMILES c1cc2cc(c3cccnc3c2nc1)NC(=O)CSCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(Nc1cc2cccnc2c2c1cccn2)CSC[C@@H](C(=O)O)[NH3+]

InChI 1/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/f/h18,21H

InChI_3D 1S/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,16,15,8,9,17,12,13,10,11,14,20,18,19,21,22,23,24,25/E:(23,24)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNN+NOOO-SHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3d5;s4;s8;s9d10;s5d9;;;s13;;s14s16;d6s10;d7s11;s17;s12s13;d13;d14;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s20;s20;s21;s20;/rC:;5.0414,-.0275,0;.5098,.866,0;4.5383,.8534,0;2.0203,1.7335,0;.4981,-.8737,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;3.0288,1.7326,0;3.0361,3.4646,0;5.9146,6.4166,0;3.5397,4.3285,0;4.547,6.0564,0;5.0507,6.9203,0;1.5058,-.8814,0;3.5212,-.8973,0;5.5543,7.7842,0;3.5324,2.5965,0;2.0361,3.4688,0;5.9104,5.4166,0;6.7827,6.913,0;4.0434,5.1925,0;-.5,.0035,0;5.5414,-.0294,0;.2628,1.3007,0;4.7889,1.2861,0;1.7717,2.1673,0;.2453,-1.3051,0;4.781,-1.3369,0;3.1078,4.5804,0;3.9717,4.0767,0;4.979,5.8045,0;4.1151,6.3082,0;4.6187,7.1721,0;5.1224,8.036,0;5.9863,7.5324,0;4.0324,2.5944,0;5.8062,8.2161,0;

Duplicates DB04437_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04437_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04437_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04437_p7.sdf

Formula	C₁₇H₁₆N₄O₃S
MW	356.4
InChIKey	ZFGIPRHDRFOMFO-VUEOKQGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.58
logP	1.2228
PSA	145.12
MR	99.1056
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.49267
PM7_Total_Energy_ev	-4110.16189
PM7_Electronic_Energy_ev	-30563.91759
PM7_Dipole_Debye	11.42301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-1.652
PM7_COSMO_Area_square_ang	351.7
PM7_COSMO_Volue_cubic_ang	392.54
PM7_Electron_Affinity_ev	1.652
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-5.419
PM7_Electronigativity_ev	5.419
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	3.8977383859835415
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]sulfanyl-propanoate
SMILES	c1cc2cc(c3cccnc3c2nc1)NC(=O)CSCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(Nc1cc2cccnc2c2c1cccn2)CSC[C@@H](C(=O)O)[NH3+]
InChI	1/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/f/h18,21H
InChI_3D	1S/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,16,15,8,9,17,12,13,10,11,14,20,18,19,21,22,23,24,25/E:(23,24)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNN+NOOO-SHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3d5;s4;s8;s9d10;s5d9;;;s13;;s14s16;d6s10;d7s11;s17;s12s13;d13;d14;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s20;s20;s21;s20;/rC:;5.0414,-.0275,0;.5098,.866,0;4.5383,.8534,0;2.0203,1.7335,0;.4981,-.8737,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;3.0288,1.7326,0;3.0361,3.4646,0;5.9146,6.4166,0;3.5397,4.3285,0;4.547,6.0564,0;5.0507,6.9203,0;1.5058,-.8814,0;3.5212,-.8973,0;5.5543,7.7842,0;3.5324,2.5965,0;2.0361,3.4688,0;5.9104,5.4166,0;6.7827,6.913,0;4.0434,5.1925,0;-.5,.0035,0;5.5414,-.0294,0;.2628,1.3007,0;4.7889,1.2861,0;1.7717,2.1673,0;.2453,-1.3051,0;4.781,-1.3369,0;3.1078,4.5804,0;3.9717,4.0767,0;4.979,5.8045,0;4.1151,6.3082,0;4.6187,7.1721,0;5.1224,8.036,0;5.9863,7.5324,0;4.0324,2.5944,0;5.8062,8.2161,0;
Duplicates	DB04437_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04437_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04437_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04437_p7.sdf