CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183750 (98532)

Formula C₁₃H₉NS

MW 211.28

InChIKey FLCWLOFMVFESNI-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.0506

PSA 47.88

MR 66.6387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.16518

PM7_Total_Energy_ev -2080.15826

PM7_Electronic_Energy_ev -12623.94244

PM7_Dipole_Debye 5.22774

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 228.94

PM7_COSMO_Volue_cubic_ang 246.71

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 6.735

PM7_Global_Hardness_ev 3.3675

PM7_Global_Softness_ev 0.2969561989606533

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -0.841875

PM7_Electrophilicity_ev 3.57151005939124

OPENEYE_Name 10~{H}-acridine-9-thione

SMILES c1ccc2c(c1)c(=S)c3ccccc3[nH]2

Canonical_SMILES S=c1c2ccccc2[nH]c2c1cccc2

InChI 1/C13H9NS/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)/f/h14H

InChI_3D 1S/C13H9NS/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:24nCCCCCCCCCCCCCNSHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.6033,-2.0046,0;

Duplicates ChEBI183750

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183750.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183750.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183750.sdf

Formula	C₁₃H₉NS
MW	211.28
InChIKey	FLCWLOFMVFESNI-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.0506
PSA	47.88
MR	66.6387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.16518
PM7_Total_Energy_ev	-2080.15826
PM7_Electronic_Energy_ev	-12623.94244
PM7_Dipole_Debye	5.22774
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	228.94
PM7_COSMO_Volue_cubic_ang	246.71
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	6.735
PM7_Global_Hardness_ev	3.3675
PM7_Global_Softness_ev	0.2969561989606533
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-0.841875
PM7_Electrophilicity_ev	3.57151005939124
OPENEYE_Name	10~{H}-acridine-9-thione
SMILES	c1ccc2c(c1)c(=S)c3ccccc3[nH]2
Canonical_SMILES	S=c1c2ccccc2[nH]c2c1cccc2
InChI	1/C13H9NS/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)/f/h14H
InChI_3D	1S/C13H9NS/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:24nCCCCCCCCCCCCCNSHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.6033,-2.0046,0;
Duplicates	ChEBI183750
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183750.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183750.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183750.sdf