CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07832 (7326)

Formula C₂₀H₁₅N₃O₂S

MW 361.42

InChIKey VKQPTVJDZIILPG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 5.0014

PSA 103.35

MR 104.771

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.97381

PM7_Total_Energy_ev -3983.06632

PM7_Electronic_Energy_ev -29335.38767

PM7_Dipole_Debye 7.23972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -1.685

PM7_COSMO_Area_square_ang 366.92

PM7_COSMO_Volue_cubic_ang 406.94

PM7_Electron_Affinity_ev 1.685

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 6.782

PM7_Global_Hardness_ev 3.391

PM7_Global_Softness_ev 0.29489826010026543

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -0.84775

PM7_Electrophilicity_ev 3.799141256266588

OPENEYE_Name 4-[4-(5-hydroxy-2-methyl-anilino)-7-quinolyl]thiazole-2-carbaldehyde

SMILES c1cc(cc2c1c(ccn2)Nc3cc(ccc3C)O)c4csc(n4)C=O

Canonical_SMILES O=Cc1scc(n1)c1ccc2c(c1)nccc2Nc1cc(O)ccc1C

InChI 1/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)/f/h22H

InChI_3D 1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)

AuxInfo 1/1/N:20,3,2,4,1,5,8,6,7,19,9,12,11,16,10,14,15,13,17,18,21,23,22,24,25,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d5;;s1;s2d6;s3;s6s10;s5d10;s7d12;s4d7;d9s11;;s18;s12;s8d13;s17d18;s14s15;d19;s16;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s20;s23;s25;/rC:.8707,-.4993,0;;4.9659,-3.8973,0;5.8399,-3.4009,0;3.4805,-.0073,0;.8707,1.5185,0;4.983,-1.8923,0;3.4848,1.0014,0;-1.7804,1.0981,0;1.7371,0,0;0,1.0089,0;4.1048,-3.3887,0;1.7414,1.0089,0;2.6039,-.5053,0;4.109,-2.3887,0;5.8529,-2.3958,0;-.8675,1.5063,0;-1.9566,2.7081,0;-2.366,3.6204,0;3.2353,-3.8826,0;2.6125,1.5125,0;-.9764,2.5018,0;2.5983,-1.5053,0;-1.7807,4.4312,0;6.7224,-1.9019,0;-2.4554,1.8362,0;.8712,-.9993,0;-.4326,-.2506,0;4.9616,-4.3973,0;6.2704,-3.6552,0;3.9121,-.2597,0;.8707,2.0185,0;4.985,-1.3923,0;3.9191,1.2491,0;-1.8821,.6085,0;-2.8635,3.6712,0;2.9884,-3.4479,0;3.4823,-4.3174,0;2.8006,-4.1296,0;2.1639,-1.7529,0;7.1537,-2.1549,0;

Duplicates DB07832

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07832.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07832.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07832.sdf

Formula	C₂₀H₁₅N₃O₂S
MW	361.42
InChIKey	VKQPTVJDZIILPG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	5.0014
PSA	103.35
MR	104.771
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.97381
PM7_Total_Energy_ev	-3983.06632
PM7_Electronic_Energy_ev	-29335.38767
PM7_Dipole_Debye	7.23972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-1.685
PM7_COSMO_Area_square_ang	366.92
PM7_COSMO_Volue_cubic_ang	406.94
PM7_Electron_Affinity_ev	1.685
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	6.782
PM7_Global_Hardness_ev	3.391
PM7_Global_Softness_ev	0.29489826010026543
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-0.84775
PM7_Electrophilicity_ev	3.799141256266588
OPENEYE_Name	4-[4-(5-hydroxy-2-methyl-anilino)-7-quinolyl]thiazole-2-carbaldehyde
SMILES	c1cc(cc2c1c(ccn2)Nc3cc(ccc3C)O)c4csc(n4)C=O
Canonical_SMILES	O=Cc1scc(n1)c1ccc2c(c1)nccc2Nc1cc(O)ccc1C
InChI	1/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)/f/h22H
InChI_3D	1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)
AuxInfo	1/1/N:20,3,2,4,1,5,8,6,7,19,9,12,11,16,10,14,15,13,17,18,21,23,22,24,25,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d5;;s1;s2d6;s3;s6s10;s5d10;s7d12;s4d7;d9s11;;s18;s12;s8d13;s17d18;s14s15;d19;s16;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s20;s23;s25;/rC:.8707,-.4993,0;;4.9659,-3.8973,0;5.8399,-3.4009,0;3.4805,-.0073,0;.8707,1.5185,0;4.983,-1.8923,0;3.4848,1.0014,0;-1.7804,1.0981,0;1.7371,0,0;0,1.0089,0;4.1048,-3.3887,0;1.7414,1.0089,0;2.6039,-.5053,0;4.109,-2.3887,0;5.8529,-2.3958,0;-.8675,1.5063,0;-1.9566,2.7081,0;-2.366,3.6204,0;3.2353,-3.8826,0;2.6125,1.5125,0;-.9764,2.5018,0;2.5983,-1.5053,0;-1.7807,4.4312,0;6.7224,-1.9019,0;-2.4554,1.8362,0;.8712,-.9993,0;-.4326,-.2506,0;4.9616,-4.3973,0;6.2704,-3.6552,0;3.9121,-.2597,0;.8707,2.0185,0;4.985,-1.3923,0;3.9191,1.2491,0;-1.8821,.6085,0;-2.8635,3.6712,0;2.9884,-3.4479,0;3.4823,-4.3174,0;2.8006,-4.1296,0;2.1639,-1.7529,0;7.1537,-2.1549,0;
Duplicates	DB07832
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07832.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07832.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07832.sdf