CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196774_t0 (2539600)

Formula C₁₅H₁₁N₃O₂S

MW 297.33

InChIKey SDNHYYUVHJEHCD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.5718

PSA 102.74

MR 81.8917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.33869

PM7_Total_Energy_ev -3314.29978

PM7_Electronic_Energy_ev -22662.2234

PM7_Dipole_Debye 4.51237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 300.3

PM7_COSMO_Volue_cubic_ang 328.25

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 3.4116770790092708

OPENEYE_Name 5-(9~{H}-carbazol-4-yloxymethyl)-1,3,4-oxadiazole-2-thiol

SMILES c1ccc2c(c1)c3c([nH]2)cccc3OCc4nnc(o4)S

Canonical_SMILES Sc1nnc(o1)COc1cccc2c1c1ccccc1[nH]2

InChI 1/C15H11N3O2S/c21-15-18-17-13(20-15)8-19-12-7-3-6-11-14(12)9-4-1-2-5-10(9)16-11/h1-7,16H,8H2,(H,18,21)/f/h21H

InChI_3D 1S/C15H11N3O2S/c21-15-18-17-13(20-15)8-19-12-7-3-6-11-14(12)9-4-1-2-5-10(9)16-11/h1-7,16H,8H2,(H,18,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,8,10,11,12,13,9,14,18,16,17,20,19,21/F:m/rA:32nCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;d13;d14s16;s10s11;s13s14;s12s15;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s18;s21;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.6377,-3.6329,0;5.285,-5.1178,0;3.9755,-2.8836,0;5.6348,-3.5384,0;6.035,-4.4565,0;2.4666,1.122,0;4.4208,-4.6138,0;3.3132,-2.1344,0;5.3822,-6.1131,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;3.6009,-3.2148,0;4.3501,-2.5525,0;2.4659,1.622,0;5.8374,-6.3198,0;

Duplicates CHEMBL5196774_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196774_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196774_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196774_t0.sdf

Formula	C₁₅H₁₁N₃O₂S
MW	297.33
InChIKey	SDNHYYUVHJEHCD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.5718
PSA	102.74
MR	81.8917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.33869
PM7_Total_Energy_ev	-3314.29978
PM7_Electronic_Energy_ev	-22662.2234
PM7_Dipole_Debye	4.51237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	300.3
PM7_COSMO_Volue_cubic_ang	328.25
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	3.4116770790092708
OPENEYE_Name	5-(9~{H}-carbazol-4-yloxymethyl)-1,3,4-oxadiazole-2-thiol
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCc4nnc(o4)S
Canonical_SMILES	Sc1nnc(o1)COc1cccc2c1c1ccccc1[nH]2
InChI	1/C15H11N3O2S/c21-15-18-17-13(20-15)8-19-12-7-3-6-11-14(12)9-4-1-2-5-10(9)16-11/h1-7,16H,8H2,(H,18,21)/f/h21H
InChI_3D	1S/C15H11N3O2S/c21-15-18-17-13(20-15)8-19-12-7-3-6-11-14(12)9-4-1-2-5-10(9)16-11/h1-7,16H,8H2,(H,18,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,8,10,11,12,13,9,14,18,16,17,20,19,21/F:m/rA:32nCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;d13;d14s16;s10s11;s13s14;s12s15;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s18;s21;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.6377,-3.6329,0;5.285,-5.1178,0;3.9755,-2.8836,0;5.6348,-3.5384,0;6.035,-4.4565,0;2.4666,1.122,0;4.4208,-4.6138,0;3.3132,-2.1344,0;5.3822,-6.1131,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;3.6009,-3.2148,0;4.3501,-2.5525,0;2.4659,1.622,0;5.8374,-6.3198,0;
Duplicates	CHEMBL5196774_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196774_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196774_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196774_t0.sdf