CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198883_t0 (2541831)

Formula C₁₉H₁₇N₃O₂S

MW 351.42

InChIKey QGWHPQFBPRJTDY-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 4.4552

PSA 91.88

MR 99.1

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.43151

PM7_Total_Energy_ev -3885.80036

PM7_Electronic_Energy_ev -30204.34027

PM7_Dipole_Debye 5.20526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev -1.311

PM7_COSMO_Area_square_ang 359.08

PM7_COSMO_Volue_cubic_ang 409.32

PM7_Electron_Affinity_ev 1.311

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 7.035

PM7_Global_Hardness_ev 3.5175

PM7_Global_Softness_ev 0.28429282160625446

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -0.879375

PM7_Electrophilicity_ev 3.3140600213219615

OPENEYE_Name 5-[[9-(cyclopropylmethyl)carbazol-4-yl]oxymethyl]-1,3,4-oxadiazole-2-thiol

SMILES c1ccc2c(c1)c3c(n2CC4CC4)cccc3OCc5nnc(o5)S

Canonical_SMILES Sc1nnc(o1)COc1cccc2c1c1ccccc1n2CC1CC1

InChI 1/C19H17N3O2S/c25-19-21-20-17(24-19)11-23-16-7-3-6-15-18(16)13-4-1-2-5-14(13)22(15)10-12-8-9-12/h1-7,12H,8-11H2,(H,21,25)/f/h25H

InChI_3D 1S/C19H17N3O2S/c25-19-21-20-17(24-19)11-23-16-7-3-6-15-18(16)13-4-1-2-5-14(13)22(15)10-12-8-9-12/h1-7,12H,8-11H2,(H,21,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,16,19,18,17,8,10,11,12,13,9,14,20,21,22,24,23,25/E:(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;s15;s15s16;s13;s17;d13;d14s20;s10s11s19;s13s14;s12s18;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s18;s19;s19;s25;/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;3.4491,4.048,0;2.8055,4.8134,0;2.4628,3.872,0;3.9755,-2.8836,0;2.4652,2.122,0;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;3.8818,4.2986,0;3.6209,3.5785,0;2.3725,5.0633,0;3.1267,5.1967,0;1.9704,3.9585,0;3.6009,-3.2148,0;4.3501,-2.5525,0;2.9652,2.1227,0;1.9652,2.1213,0;5.8374,-6.3198,0;

Duplicates CHEMBL5198883_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198883_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198883_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198883_t0.sdf

Formula	C₁₉H₁₇N₃O₂S
MW	351.42
InChIKey	QGWHPQFBPRJTDY-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	4.4552
PSA	91.88
MR	99.1
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.43151
PM7_Total_Energy_ev	-3885.80036
PM7_Electronic_Energy_ev	-30204.34027
PM7_Dipole_Debye	5.20526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	-1.311
PM7_COSMO_Area_square_ang	359.08
PM7_COSMO_Volue_cubic_ang	409.32
PM7_Electron_Affinity_ev	1.311
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	7.035
PM7_Global_Hardness_ev	3.5175
PM7_Global_Softness_ev	0.28429282160625446
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-0.879375
PM7_Electrophilicity_ev	3.3140600213219615
OPENEYE_Name	5-[[9-(cyclopropylmethyl)carbazol-4-yl]oxymethyl]-1,3,4-oxadiazole-2-thiol
SMILES	c1ccc2c(c1)c3c(n2CC4CC4)cccc3OCc5nnc(o5)S
Canonical_SMILES	Sc1nnc(o1)COc1cccc2c1c1ccccc1n2CC1CC1
InChI	1/C19H17N3O2S/c25-19-21-20-17(24-19)11-23-16-7-3-6-15-18(16)13-4-1-2-5-14(13)22(15)10-12-8-9-12/h1-7,12H,8-11H2,(H,21,25)/f/h25H
InChI_3D	1S/C19H17N3O2S/c25-19-21-20-17(24-19)11-23-16-7-3-6-15-18(16)13-4-1-2-5-14(13)22(15)10-12-8-9-12/h1-7,12H,8-11H2,(H,21,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,16,19,18,17,8,10,11,12,13,9,14,20,21,22,24,23,25/E:(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;s15;s15s16;s13;s17;d13;d14s20;s10s11s19;s13s14;s12s18;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s18;s19;s19;s25;/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;3.4491,4.048,0;2.8055,4.8134,0;2.4628,3.872,0;3.9755,-2.8836,0;2.4652,2.122,0;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;3.8818,4.2986,0;3.6209,3.5785,0;2.3725,5.0633,0;3.1267,5.1967,0;1.9704,3.9585,0;3.6009,-3.2148,0;4.3501,-2.5525,0;2.9652,2.1227,0;1.9652,2.1213,0;5.8374,-6.3198,0;
Duplicates	CHEMBL5198883_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198883_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198883_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198883_t0.sdf