CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3167 (1065)

Formula C₁₀H₉NOS

MW 191.25

InChIKey QSSMEVWVRIEBSR-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 2

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

logP 2.7023

PSA 58.16

MR 55.4072

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.13346

PM7_Total_Energy_ev -2007.28521

PM7_Electronic_Energy_ev -11066.36722

PM7_Dipole_Debye 4.86446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 213.39

PM7_COSMO_Volue_cubic_ang 222.37

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -4.9665

PM7_Electronigativity_ev 4.9665

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 3.1409808035145805

OPENEYE_Name 2-methylsulfanyl-1~{H}-indole-3-carbaldehyde

SMILES c1ccc2c(c1)c(c([nH]2)SC)C=O

Canonical_SMILES CSc1[nH]c2c(c1C=O)cccc2

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

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

AuxInfo 1/0/N:10,1,2,3,4,9,5,6,7,8,11,12,13/rA:22nCCCCCCCCCCNOSHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s7s8;d9;s8s10;s1;s2;s3;s4;s9;s10;s10;s10;s11;/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;3.0028,-1.2636,0;4.7857,1.3684,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.4918,-1.3676,0;4.3527,1.6184,0;5.2188,1.1184,0;5.0357,1.8014,0;2.8483,1.7924,0;

Duplicates ChEBI3167

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3167.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3167.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3167.sdf

Formula	C₁₀H₉NOS
MW	191.25
InChIKey	QSSMEVWVRIEBSR-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	2
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
logP	2.7023
PSA	58.16
MR	55.4072
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.13346
PM7_Total_Energy_ev	-2007.28521
PM7_Electronic_Energy_ev	-11066.36722
PM7_Dipole_Debye	4.86446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	213.39
PM7_COSMO_Volue_cubic_ang	222.37
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-4.9665
PM7_Electronigativity_ev	4.9665
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	3.1409808035145805
OPENEYE_Name	2-methylsulfanyl-1~{H}-indole-3-carbaldehyde
SMILES	c1ccc2c(c1)c(c([nH]2)SC)C=O
Canonical_SMILES	CSc1[nH]c2c(c1C=O)cccc2
InChI	1/C10H9NOS/c1-13-10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3
InChI_3D	1S/C10H9NOS/c1-13-10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3
AuxInfo	1/0/N:10,1,2,3,4,9,5,6,7,8,11,12,13/rA:22nCCCCCCCCCCNOSHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s7s8;d9;s8s10;s1;s2;s3;s4;s9;s10;s10;s10;s11;/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;3.0028,-1.2636,0;4.7857,1.3684,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.4918,-1.3676,0;4.3527,1.6184,0;5.2188,1.1184,0;5.0357,1.8014,0;2.8483,1.7924,0;
Duplicates	ChEBI3167
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3167.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3167.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3167.sdf