CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183754_t0 (98535)

Formula C₁₀H₉NOS

MW 191.25

InChIKey RABIHPGPFOJBJE-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 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.0178

PSA 60.83

MR 56.1715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.80255

PM7_Total_Energy_ev -2006.48382

PM7_Electronic_Energy_ev -10793.76232

PM7_Dipole_Debye 2.1286

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.375

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 213.7

PM7_COSMO_Volue_cubic_ang 219.89

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.375

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 2.992887258897039

OPENEYE_Name (2~{E})-3-methylbenzothiophene-2-carbaldehyde oxime

SMILES c1ccc2c(c1)c(c(s2)C=NO)C

Canonical_SMILES O/N=C/c1sc2c(c1C)cccc2

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

InChI_3D 1S/C10H9NOS/c1-7-8-4-2-3-5-9(8)13-10(7)6-11-12/h2-6,12H,1H3/b11-6+

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;w9;s11;s7s8;s1;s2;s3;s4;s9;s10;s10;s10;s12;/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;4.7857,1.3684,0;5.7857,1.3685,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5358,.0694,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;6.0357,1.8015,0;

Duplicates ChEBI183754_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183754_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183754_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183754_t0.sdf

Formula	C₁₀H₉NOS
MW	191.25
InChIKey	RABIHPGPFOJBJE-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	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.0178
PSA	60.83
MR	56.1715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.80255
PM7_Total_Energy_ev	-2006.48382
PM7_Electronic_Energy_ev	-10793.76232
PM7_Dipole_Debye	2.1286
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.375
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	213.7
PM7_COSMO_Volue_cubic_ang	219.89
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.375
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	2.992887258897039
OPENEYE_Name	(2~{E})-3-methylbenzothiophene-2-carbaldehyde oxime
SMILES	c1ccc2c(c1)c(c(s2)C=NO)C
Canonical_SMILES	O/N=C/c1sc2c(c1C)cccc2
InChI	1/C10H9NOS/c1-7-8-4-2-3-5-9(8)13-10(7)6-11-12/h2-6,12H,1H3
InChI_3D	1S/C10H9NOS/c1-7-8-4-2-3-5-9(8)13-10(7)6-11-12/h2-6,12H,1H3/b11-6+
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;w9;s11;s7s8;s1;s2;s3;s4;s9;s10;s10;s10;s12;/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;4.7857,1.3684,0;5.7857,1.3685,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5358,.0694,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;6.0357,1.8015,0;
Duplicates	ChEBI183754_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183754_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183754_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183754_t0.sdf