CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11560 (9289)

Formula C₁₇H₁₄BrN₃O₂S

MW 404.28

InChIKey FGQFOYHRJSUHMR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.2371

PSA 93.31

MR 97.3308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.55638

PM7_Total_Energy_ev -3823.1912

PM7_Electronic_Energy_ev -28264.9971

PM7_Dipole_Debye 5.76014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -1.378

PM7_COSMO_Area_square_ang 350.1

PM7_COSMO_Volue_cubic_ang 403.66

PM7_Electron_Affinity_ev 1.378

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -5.1735

PM7_Electronigativity_ev 5.1735

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 3.525899387432486

OPENEYE_Name 2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

SMILES c1ccc2c(c1)c(ccc2n3c(nnc3Br)SCC(=O)O)C4CC4

Canonical_SMILES OC(=O)CSc1nnc(n1c1ccc(c2c1cccc2)C1CC1)Br

InChI 1/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)/f/h22H

InChI_3D 1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,14,15,5,6,17,16,9,7,8,10,13,12,11,24,19,18,20,21,22,23/E:(5,6)(22,23)/F:1,2,3,4,14,15,5,6,17,16,9,7,8,10,13,12,11,24,19,18,20,22,21,23/E:(5,6)/rA:38nCCCCCCCCCCCCCCCCCNNNOOSBrHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;;;;s14;s9s14s15;s13;d11;d12s18;s10s11s12;d13;s13;s11s17;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s22;/rC:-5.0241,-1.0971,0;-4.4297,-.2859,0;-4.6182,-2.0116,0;-3.4295,-.3892,0;-2.2198,-3.149,0;-1.6265,-2.3369,0;-3.6229,-2.1238,0;-3.0295,-1.3117,0;-3.2186,-3.0384,0;-2.032,-1.4144,0;;-1.308,.9518,0;2.5761,-.6031,0;-3.5605,-5.174,0;-4.5317,-5.4123,0;-4.253,-4.45,0;1.5815,-.7064,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;3.1629,-1.4128,0;2.9839,.31,0;.5868,-.8097,0;-2.2592,1.2604,0;-5.5212,-1.0436,0;-4.6326,.1711,0;-4.9138,-2.4148,0;-3.134,.0142,0;-2.0183,-3.6066,0;-1.1294,-2.391,0;-3.359,-5.6316,0;-3.1447,-4.8963,0;-5.0288,-5.3585,0;-4.4985,-5.9112,0;-4.7016,-4.2293,0;1.6331,-1.2037,0;1.5298,-.2091,0;3.4813,.3616,0;

Duplicates DB11560

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11560.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11560.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11560.sdf

Formula	C₁₇H₁₄BrN₃O₂S
MW	404.28
InChIKey	FGQFOYHRJSUHMR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.2371
PSA	93.31
MR	97.3308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.55638
PM7_Total_Energy_ev	-3823.1912
PM7_Electronic_Energy_ev	-28264.9971
PM7_Dipole_Debye	5.76014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-1.378
PM7_COSMO_Area_square_ang	350.1
PM7_COSMO_Volue_cubic_ang	403.66
PM7_Electron_Affinity_ev	1.378
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-5.1735
PM7_Electronigativity_ev	5.1735
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	3.525899387432486
OPENEYE_Name	2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILES	c1ccc2c(c1)c(ccc2n3c(nnc3Br)SCC(=O)O)C4CC4
Canonical_SMILES	OC(=O)CSc1nnc(n1c1ccc(c2c1cccc2)C1CC1)Br
InChI	1/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)/f/h22H
InChI_3D	1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,14,15,5,6,17,16,9,7,8,10,13,12,11,24,19,18,20,21,22,23/E:(5,6)(22,23)/F:1,2,3,4,14,15,5,6,17,16,9,7,8,10,13,12,11,24,19,18,20,22,21,23/E:(5,6)/rA:38nCCCCCCCCCCCCCCCCCNNNOOSBrHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;;;;s14;s9s14s15;s13;d11;d12s18;s10s11s12;d13;s13;s11s17;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s22;/rC:-5.0241,-1.0971,0;-4.4297,-.2859,0;-4.6182,-2.0116,0;-3.4295,-.3892,0;-2.2198,-3.149,0;-1.6265,-2.3369,0;-3.6229,-2.1238,0;-3.0295,-1.3117,0;-3.2186,-3.0384,0;-2.032,-1.4144,0;;-1.308,.9518,0;2.5761,-.6031,0;-3.5605,-5.174,0;-4.5317,-5.4123,0;-4.253,-4.45,0;1.5815,-.7064,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;3.1629,-1.4128,0;2.9839,.31,0;.5868,-.8097,0;-2.2592,1.2604,0;-5.5212,-1.0436,0;-4.6326,.1711,0;-4.9138,-2.4148,0;-3.134,.0142,0;-2.0183,-3.6066,0;-1.1294,-2.391,0;-3.359,-5.6316,0;-3.1447,-4.8963,0;-5.0288,-5.3585,0;-4.4985,-5.9112,0;-4.7016,-4.2293,0;1.6331,-1.2037,0;1.5298,-.2091,0;3.4813,.3616,0;
Duplicates	DB11560
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11560.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11560.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11560.sdf