CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04437_p0 (4749)

Formula C₁₇H₁₆N₄O₃S

MW 356.4

InChIKey ZFGIPRHDRFOMFO-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

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 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.29

logP 2.6399

PSA 143.5

MR 97.8479

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.26277

PM7_Total_Energy_ev -4110.8129

PM7_Electronic_Energy_ev -30465.33374

PM7_Dipole_Debye 2.3375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 354.06

PM7_COSMO_Volue_cubic_ang 403.43

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 3.487175291203642

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

SMILES c1cc2cc(c3cccnc3c2nc1)NC(=O)CSCC(C(=O)O)N

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

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/h21,23H

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)/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:1,2,3,4,6,7,5,16,15,8,9,17,12,13,10,11,14,20,18,19,21,22,24,23,25/rA:41cCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/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;s24;/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;4.1868,7.4239,0;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;4.191,8.4239,0;3.3186,6.9276,0;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;5.4826,6.6685,0;5.3062,8.2182,0;6.0543,7.7821,0;4.0324,2.5944,0;2.8867,7.1794,0;

Duplicates DB04437_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04437_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04437_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04437_p0.sdf

Formula	C₁₇H₁₆N₄O₃S
MW	356.4
InChIKey	ZFGIPRHDRFOMFO-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
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	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.29
logP	2.6399
PSA	143.5
MR	97.8479
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.26277
PM7_Total_Energy_ev	-4110.8129
PM7_Electronic_Energy_ev	-30465.33374
PM7_Dipole_Debye	2.3375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	354.06
PM7_COSMO_Volue_cubic_ang	403.43
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	3.487175291203642
OPENEYE_Name	(2~{R})-2-amino-3-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]sulfanyl-propanoic acid
SMILES	c1cc2cc(c3cccnc3c2nc1)NC(=O)CSCC(C(=O)O)N
Canonical_SMILES	O=C(Nc1cc2cccnc2c2c1cccn2)CSC[C@@H](C(=O)O)N
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/h21,23H
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)/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:1,2,3,4,6,7,5,16,15,8,9,17,12,13,10,11,14,20,18,19,21,22,24,23,25/rA:41cCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/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;s24;/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;4.1868,7.4239,0;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;4.191,8.4239,0;3.3186,6.9276,0;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;5.4826,6.6685,0;5.3062,8.2182,0;6.0543,7.7821,0;4.0324,2.5944,0;2.8867,7.1794,0;
Duplicates	DB04437_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04437_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04437_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04437_p0.sdf