CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37935 (12198)

Formula C₁₂H₉NS

MW 199.27

InChIKey FIICCGOYRVMEPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.1442

PSA 37.66

MR 64.75

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.18332

PM7_Total_Energy_ev -1957.40026

PM7_Electronic_Energy_ev -11429.85728

PM7_Dipole_Debye 2.0417

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.136

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 216.61

PM7_COSMO_Volue_cubic_ang 228.32

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 8.136

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 2.899041340782123

OPENEYE_Name 3~{H}-phenothiazine

SMILES c1ccc2c(c1)N=C3C=CCC=C3S2

Canonical_SMILES C1=CC2=Nc3c(SC2=CC1)cccc3

InChI 1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2

InChI_3D 1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2

AuxInfo 1/0/N:1,8,2,12,3,7,4,9,5,11,6,10,13,14/rA:23nCCCCCCCCCCCCNSHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s7s10;s8s9;s5d11;s6s10;s1;s2;s3;s4;s7;s8;s9;s12;s12;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0057,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;5.7083,-.9188,0;5.3861,-1.4754,0;

Duplicates ChEBI37935

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37935.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37935.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37935.sdf

Formula	C₁₂H₉NS
MW	199.27
InChIKey	FIICCGOYRVMEPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.1442
PSA	37.66
MR	64.75
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.18332
PM7_Total_Energy_ev	-1957.40026
PM7_Electronic_Energy_ev	-11429.85728
PM7_Dipole_Debye	2.0417
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.136
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	216.61
PM7_COSMO_Volue_cubic_ang	228.32
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	8.136
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	2.899041340782123
OPENEYE_Name	3~{H}-phenothiazine
SMILES	c1ccc2c(c1)N=C3C=CCC=C3S2
Canonical_SMILES	C1=CC2=Nc3c(SC2=CC1)cccc3
InChI	1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2
InChI_3D	1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2
AuxInfo	1/0/N:1,8,2,12,3,7,4,9,5,11,6,10,13,14/rA:23nCCCCCCCCCCCCNSHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s7s10;s8s9;s5d11;s6s10;s1;s2;s3;s4;s7;s8;s9;s12;s12;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0057,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;5.7083,-.9188,0;5.3861,-1.4754,0;
Duplicates	ChEBI37935
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37935.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37935.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37935.sdf