CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07903 (7408)

Formula C₁₄H₁₆N₄O₂S

MW 304.37

InChIKey CAVCWRXFMNCBCM-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.921

PSA 112.22

MR 82.5969

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.2235

PM7_Total_Energy_ev -3447.5363

PM7_Electronic_Energy_ev -24457.35193

PM7_Dipole_Debye 2.40355

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 317.4

PM7_COSMO_Volue_cubic_ang 351.34

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 3.4436313505637908

OPENEYE_Name 3-(2,2-dimethylpropanoylamino)-~{N}-thiazol-2-yl-pyridine-2-carboxamide

SMILES c1cc(c(nc1)C(=O)Nc2nccs2)NC(=O)C(C)(C)C

Canonical_SMILES O=C(C(C)(C)C)Nc1cccnc1C(=O)Nc1nccs1

InChI 1/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)/f/h17-18H

InChI_3D 1S/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,6,7,9,10,8,14,15,16,17,18,19,20,21/E:(1,2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d6;;s7;;;;;s10s11s12s13;d3s7;s4d8;s6s10;s8s9;d9;d10;s5s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.6939,4.6999,0;4.1902,3.8317,0;.8675,.4975,0;.8675,1.5027,0;2.6054,3.4976,0;1.735,2.0001,0;1.7313,-1.0038,0;3.0979,-.6397,0;3.4619,-2.0063,0;2.0954,-2.3703,0;2.5966,-1.505,0;0,2.0104,0;2.714,4.4933,0;1.7328,-.0038,0;1.7379,3.0001,0;2.5995,1.4976,0;.8646,-1.5025,0;3.5222,3.0872,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.8986,5.1561,0;4.6874,3.7789,0;2.6653,-.3891,0;3.5306,-.8903,0;3.3485,-.2071,0;3.2113,-2.4389,0;3.7126,-1.5736,0;3.8946,-2.2569,0;2.528,-2.6209,0;1.6627,-2.1197,0;1.8448,-2.803,0;2.1662,.2456,0;1.3057,3.2514,0;

Duplicates DB07903

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07903.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07903.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07903.sdf

Formula	C₁₄H₁₆N₄O₂S
MW	304.37
InChIKey	CAVCWRXFMNCBCM-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.921
PSA	112.22
MR	82.5969
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.2235
PM7_Total_Energy_ev	-3447.5363
PM7_Electronic_Energy_ev	-24457.35193
PM7_Dipole_Debye	2.40355
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	317.4
PM7_COSMO_Volue_cubic_ang	351.34
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	3.4436313505637908
OPENEYE_Name	3-(2,2-dimethylpropanoylamino)-~{N}-thiazol-2-yl-pyridine-2-carboxamide
SMILES	c1cc(c(nc1)C(=O)Nc2nccs2)NC(=O)C(C)(C)C
Canonical_SMILES	O=C(C(C)(C)C)Nc1cccnc1C(=O)Nc1nccs1
InChI	1/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)/f/h17-18H
InChI_3D	1S/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,6,7,9,10,8,14,15,16,17,18,19,20,21/E:(1,2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d6;;s7;;;;;s10s11s12s13;d3s7;s4d8;s6s10;s8s9;d9;d10;s5s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.6939,4.6999,0;4.1902,3.8317,0;.8675,.4975,0;.8675,1.5027,0;2.6054,3.4976,0;1.735,2.0001,0;1.7313,-1.0038,0;3.0979,-.6397,0;3.4619,-2.0063,0;2.0954,-2.3703,0;2.5966,-1.505,0;0,2.0104,0;2.714,4.4933,0;1.7328,-.0038,0;1.7379,3.0001,0;2.5995,1.4976,0;.8646,-1.5025,0;3.5222,3.0872,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.8986,5.1561,0;4.6874,3.7789,0;2.6653,-.3891,0;3.5306,-.8903,0;3.3485,-.2071,0;3.2113,-2.4389,0;3.7126,-1.5736,0;3.8946,-2.2569,0;2.528,-2.6209,0;1.6627,-2.1197,0;1.8448,-2.803,0;2.1662,.2456,0;1.3057,3.2514,0;
Duplicates	DB07903
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07903.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07903.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07903.sdf