CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180620 (96423)

Formula C₉H₇N₅OS

MW 233.25

InChIKey DCSLJMJNINBKHO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 1.3515

PSA 98.33

MR 58.6565

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.54857

PM7_Total_Energy_ev -2599.62542

PM7_Electronic_Energy_ev -14826.08074

PM7_Dipole_Debye 3.27569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.468

PM7_COSMO_Area_square_ang 242.34

PM7_COSMO_Volue_cubic_ang 253.45

PM7_Electron_Affinity_ev 1.468

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -5.39

PM7_Electronigativity_ev 5.39

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 3.7037353391126975

OPENEYE_Name 1-(3-isocyanatophenyl)-5-methylsulfanyl-tetrazole

SMILES C(=Nc1cccc(c1)n2c(nnn2)SC)=O

Canonical_SMILES O=C=Nc1cccc(c1)n1nnnc1SC

InChI 1/C9H7N5OS/c1-16-9-11-12-13-14(9)8-4-2-3-7(5-8)10-6-15/h2-5H,1H3

InChI_3D 1S/C9H7N5OS/c1-16-9-11-12-13-14(9)8-4-2-3-7(5-8)10-6-15/h2-5H,1H3

AuxInfo 1/0/N:9,2,3,4,5,1,6,7,8,13,10,11,12,14,15,16/rA:23nCCCCCCCCCNNNNNOSHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;;d8;s10;d11;d1s6;s7s8s12;d1;s8s9;s2;s3;s4;s5;s9;s9;s9;/rC:-.9302,4.6024,0;1.671,3.1051,0;.8027,3.6013,0;1.6725,2.0999,0;-.0625,2.0973,0;-.064,3.1025,0;.8058,1.5909,0;;-1.694,-.3609,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;-.9301,3.6024,0;.8073,.5909,0;-.9303,5.6024,0;-.9512,.3086,0;2.1032,3.3564,0;.8019,4.1013,0;2.1066,1.8519,0;-.4959,1.8479,0;-2.0288,.0106,0;-1.3593,-.7323,0;-2.0655,-.6956,0;

Duplicates ChEBI180620

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180620.sdf

Formula	C₉H₇N₅OS
MW	233.25
InChIKey	DCSLJMJNINBKHO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	1.3515
PSA	98.33
MR	58.6565
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.54857
PM7_Total_Energy_ev	-2599.62542
PM7_Electronic_Energy_ev	-14826.08074
PM7_Dipole_Debye	3.27569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.468
PM7_COSMO_Area_square_ang	242.34
PM7_COSMO_Volue_cubic_ang	253.45
PM7_Electron_Affinity_ev	1.468
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-5.39
PM7_Electronigativity_ev	5.39
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	3.7037353391126975
OPENEYE_Name	1-(3-isocyanatophenyl)-5-methylsulfanyl-tetrazole
SMILES	C(=Nc1cccc(c1)n2c(nnn2)SC)=O
Canonical_SMILES	O=C=Nc1cccc(c1)n1nnnc1SC
InChI	1/C9H7N5OS/c1-16-9-11-12-13-14(9)8-4-2-3-7(5-8)10-6-15/h2-5H,1H3
InChI_3D	1S/C9H7N5OS/c1-16-9-11-12-13-14(9)8-4-2-3-7(5-8)10-6-15/h2-5H,1H3
AuxInfo	1/0/N:9,2,3,4,5,1,6,7,8,13,10,11,12,14,15,16/rA:23nCCCCCCCCCNNNNNOSHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;;d8;s10;d11;d1s6;s7s8s12;d1;s8s9;s2;s3;s4;s5;s9;s9;s9;/rC:-.9302,4.6024,0;1.671,3.1051,0;.8027,3.6013,0;1.6725,2.0999,0;-.0625,2.0973,0;-.064,3.1025,0;.8058,1.5909,0;;-1.694,-.3609,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;-.9301,3.6024,0;.8073,.5909,0;-.9303,5.6024,0;-.9512,.3086,0;2.1032,3.3564,0;.8019,4.1013,0;2.1066,1.8519,0;-.4959,1.8479,0;-2.0288,.0106,0;-1.3593,-.7323,0;-2.0655,-.6956,0;
Duplicates	ChEBI180620
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180620.sdf