CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190749_t0 (2533005)

Formula C₁₈H₁₇N₃O₂S

MW 339.41

InChIKey CIQANLFBOSNQNE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 4

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 4.79

logP 4.3033

PSA 91.88

MR 96.407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.2409

PM7_Total_Energy_ev -3764.01641

PM7_Electronic_Energy_ev -29002.54708

PM7_Dipole_Debye 2.83099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 350.88

PM7_COSMO_Volue_cubic_ang 395.95

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 7.009

PM7_Global_Hardness_ev 3.5045

PM7_Global_Softness_ev 0.28534741047225

PM7_Chemical_Potential_ev -4.8915

PM7_Electronigativity_ev 4.8915

PM7_Back_Donation_Energy_ev -0.876125

PM7_Electrophilicity_ev 3.4137212512483948

OPENEYE_Name 5-[(4-propoxycarbazol-9-yl)methyl]-1,3,4-oxadiazole-2-thiol

SMILES c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCCC

Canonical_SMILES CCCOc1cccc2c1c1ccccc1n2Cc1nnc(o1)S

InChI 1/C18H17N3O2S/c1-2-10-22-15-9-5-8-14-17(15)12-6-3-4-7-13(12)21(14)11-16-19-20-18(24)23-16/h3-9H,2,10-11H2,1H3,(H,20,24)/f/h24H

InChI_3D 1S/C18H17N3O2S/c1-2-10-22-15-9-5-8-14-17(15)12-6-3-4-7-13(12)21(14)11-16-19-20-18(24)23-16/h3-9H,2,10-11H2,1H3,(H,20,24)

AuxInfo 1/1/N:15,17,1,2,3,4,5,6,7,18,16,8,10,11,12,13,9,14,19,20,21,23,22,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;s13;s15;s17;d13;d14s19;s10s11s16;s13s14;s12s18;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s24;/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;2.4638,3.122,0;2.9601,4.6639,0;2.4769,-4.2082,0;2.4652,2.122,0;3.2262,-3.5459,0;3.9755,-2.8836,0;1.6533,3.7104,0;1.9602,4.6637,0;2.4666,1.122,0;3.2752,3.7144,0;3.3132,-2.1344,0;3.5453,5.4748,0;-.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;2.1458,-3.8335,0;2.1023,-4.5393,0;2.8081,-4.5828,0;2.9652,2.1227,0;1.9652,2.1213,0;2.8951,-3.1713,0;3.5573,-3.9205,0;4.3501,-2.5525,0;4.3066,-3.2583,0;3.3405,5.9309,0;

Duplicates CHEMBL5190749_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190749_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190749_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190749_t0.sdf

Formula	C₁₈H₁₇N₃O₂S
MW	339.41
InChIKey	CIQANLFBOSNQNE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	4
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	4.79
logP	4.3033
PSA	91.88
MR	96.407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.2409
PM7_Total_Energy_ev	-3764.01641
PM7_Electronic_Energy_ev	-29002.54708
PM7_Dipole_Debye	2.83099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	350.88
PM7_COSMO_Volue_cubic_ang	395.95
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	7.009
PM7_Global_Hardness_ev	3.5045
PM7_Global_Softness_ev	0.28534741047225
PM7_Chemical_Potential_ev	-4.8915
PM7_Electronigativity_ev	4.8915
PM7_Back_Donation_Energy_ev	-0.876125
PM7_Electrophilicity_ev	3.4137212512483948
OPENEYE_Name	5-[(4-propoxycarbazol-9-yl)methyl]-1,3,4-oxadiazole-2-thiol
SMILES	c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCCC
Canonical_SMILES	CCCOc1cccc2c1c1ccccc1n2Cc1nnc(o1)S
InChI	1/C18H17N3O2S/c1-2-10-22-15-9-5-8-14-17(15)12-6-3-4-7-13(12)21(14)11-16-19-20-18(24)23-16/h3-9H,2,10-11H2,1H3,(H,20,24)/f/h24H
InChI_3D	1S/C18H17N3O2S/c1-2-10-22-15-9-5-8-14-17(15)12-6-3-4-7-13(12)21(14)11-16-19-20-18(24)23-16/h3-9H,2,10-11H2,1H3,(H,20,24)
AuxInfo	1/1/N:15,17,1,2,3,4,5,6,7,18,16,8,10,11,12,13,9,14,19,20,21,23,22,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;s13;s15;s17;d13;d14s19;s10s11s16;s13s14;s12s18;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s24;/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;2.4638,3.122,0;2.9601,4.6639,0;2.4769,-4.2082,0;2.4652,2.122,0;3.2262,-3.5459,0;3.9755,-2.8836,0;1.6533,3.7104,0;1.9602,4.6637,0;2.4666,1.122,0;3.2752,3.7144,0;3.3132,-2.1344,0;3.5453,5.4748,0;-.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;2.1458,-3.8335,0;2.1023,-4.5393,0;2.8081,-4.5828,0;2.9652,2.1227,0;1.9652,2.1213,0;2.8951,-3.1713,0;3.5573,-3.9205,0;4.3501,-2.5525,0;4.3066,-3.2583,0;3.3405,5.9309,0;
Duplicates	CHEMBL5190749_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190749_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190749_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190749_t0.sdf