CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183754_t1 (98536)

Formula C₁₀H₉NOS

MW 191.25

InChIKey KQHDYFCNTMFPAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.4761

PSA 57.67

MR 56.495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.55942

PM7_Total_Energy_ev -2005.71254

PM7_Electronic_Energy_ev -10919.1123

PM7_Dipole_Debye 2.31045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 211.58

PM7_COSMO_Volue_cubic_ang 223.52

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 2.844828299776286

OPENEYE_Name 3-methyl-2-(nitrosomethyl)benzothiophene

SMILES c1ccc2c(c1)c(c(s2)CN=O)C

Canonical_SMILES O=NCc1sc2c(c1C)cccc2

InChI 1/C10H9NOS/c1-7-8-4-2-3-5-9(8)13-10(7)6-11-12/h2-5H,6H2,1H3

InChI_3D 1S/C10H9NOS/c1-7-8-4-2-3-5-9(8)13-10(7)6-11-12/h2-5H,6H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,9,6,5,7,8,11,12,13/rA:22nCCCCCCCCCCNOSHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;s6;s9;d11;s7s8;s1;s2;s3;s4;s9;s9;s10;s10;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;5.2858,.5024,0;5.7857,1.3685,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.2858,1.0024,0;4.2858,.0024,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;

Duplicates ChEBI183754_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183754_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183754_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183754_t1.sdf

Formula	C₁₀H₉NOS
MW	191.25
InChIKey	KQHDYFCNTMFPAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.4761
PSA	57.67
MR	56.495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.55942
PM7_Total_Energy_ev	-2005.71254
PM7_Electronic_Energy_ev	-10919.1123
PM7_Dipole_Debye	2.31045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	211.58
PM7_COSMO_Volue_cubic_ang	223.52
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	2.844828299776286
OPENEYE_Name	3-methyl-2-(nitrosomethyl)benzothiophene
SMILES	c1ccc2c(c1)c(c(s2)CN=O)C
Canonical_SMILES	O=NCc1sc2c(c1C)cccc2
InChI	1/C10H9NOS/c1-7-8-4-2-3-5-9(8)13-10(7)6-11-12/h2-5H,6H2,1H3
InChI_3D	1S/C10H9NOS/c1-7-8-4-2-3-5-9(8)13-10(7)6-11-12/h2-5H,6H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,9,6,5,7,8,11,12,13/rA:22nCCCCCCCCCCNOSHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;s6;s9;d11;s7s8;s1;s2;s3;s4;s9;s9;s10;s10;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;5.2858,.5024,0;5.7857,1.3685,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.2858,1.0024,0;4.2858,.0024,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;
Duplicates	ChEBI183754_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183754_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183754_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183754_t1.sdf