CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195579_t0 (2538313)

Formula C₁₈H₁₅N₃O₂S

MW 337.4

InChIKey HQHNRVFRPVPCFL-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

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 4.42

logP 4.2312

PSA 91.88

MR 95.933

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.19135

PM7_Total_Energy_ev -3736.07517

PM7_Electronic_Energy_ev -28037.44697

PM7_Dipole_Debye 5.07313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -1.315

PM7_COSMO_Area_square_ang 345.7

PM7_COSMO_Volue_cubic_ang 387.97

PM7_Electron_Affinity_ev 1.315

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.059

PM7_Global_Hardness_ev 3.5295

PM7_Global_Softness_ev 0.2833262501770789

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -0.882375

PM7_Electrophilicity_ev 3.3247174174812297

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

SMILES c1ccc2c(c1)c3c(n2CC=C)cccc3OCc4nnc(o4)S

Canonical_SMILES C=CCn1c2cccc(c2c2c1cccc2)OCc1nnc(o1)S

InChI 1/C18H15N3O2S/c1-2-10-21-13-7-4-3-6-12(13)17-14(21)8-5-9-15(17)22-11-16-19-20-18(24)23-16/h2-9H,1,10-11H2,(H,20,24)/f/h24H

InChI_3D 1S/C18H15N3O2S/c1-2-10-21-13-7-4-3-6-12(13)17-14(21)8-5-9-15(17)22-11-16-19-20-18(24)23-16/h2-9H,1,10-11H2,(H,20,24)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,18,17,8,10,11,12,13,9,14,19,20,21,23,22,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;d15;s13;s16;d13;d14s19;s10s11s18;s13s14;s12s17;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;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;4.6377,-3.6329,0;5.285,-5.1178,0;1.5971,3.6208,0;2.4638,3.122,0;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;1.5964,4.1208,0;1.1645,3.3702,0;2.8965,3.3726,0;3.6009,-3.2148,0;4.3501,-2.5525,0;1.9652,2.1213,0;2.9652,2.1227,0;5.8374,-6.3198,0;

Duplicates CHEMBL5195579_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195579_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195579_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195579_t0.sdf

Formula	C₁₈H₁₅N₃O₂S
MW	337.4
InChIKey	HQHNRVFRPVPCFL-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
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	4.42
logP	4.2312
PSA	91.88
MR	95.933
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.19135
PM7_Total_Energy_ev	-3736.07517
PM7_Electronic_Energy_ev	-28037.44697
PM7_Dipole_Debye	5.07313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-1.315
PM7_COSMO_Area_square_ang	345.7
PM7_COSMO_Volue_cubic_ang	387.97
PM7_Electron_Affinity_ev	1.315
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.059
PM7_Global_Hardness_ev	3.5295
PM7_Global_Softness_ev	0.2833262501770789
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-0.882375
PM7_Electrophilicity_ev	3.3247174174812297
OPENEYE_Name	5-[(9-allylcarbazol-4-yl)oxymethyl]-1,3,4-oxadiazole-2-thiol
SMILES	c1ccc2c(c1)c3c(n2CC=C)cccc3OCc4nnc(o4)S
Canonical_SMILES	C=CCn1c2cccc(c2c2c1cccc2)OCc1nnc(o1)S
InChI	1/C18H15N3O2S/c1-2-10-21-13-7-4-3-6-12(13)17-14(21)8-5-9-15(17)22-11-16-19-20-18(24)23-16/h2-9H,1,10-11H2,(H,20,24)/f/h24H
InChI_3D	1S/C18H15N3O2S/c1-2-10-21-13-7-4-3-6-12(13)17-14(21)8-5-9-15(17)22-11-16-19-20-18(24)23-16/h2-9H,1,10-11H2,(H,20,24)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,18,17,8,10,11,12,13,9,14,19,20,21,23,22,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;d15;s13;s16;d13;d14s19;s10s11s18;s13s14;s12s17;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;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;4.6377,-3.6329,0;5.285,-5.1178,0;1.5971,3.6208,0;2.4638,3.122,0;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;1.5964,4.1208,0;1.1645,3.3702,0;2.8965,3.3726,0;3.6009,-3.2148,0;4.3501,-2.5525,0;1.9652,2.1213,0;2.9652,2.1227,0;5.8374,-6.3198,0;
Duplicates	CHEMBL5195579_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195579_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195579_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195579_t0.sdf