CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37933_s0_t0 (12196)

Formula C₁₂H₉NS

MW 199.27

InChIKey UTOHXUCINHSOMQ-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 1

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 3.05

logP 2.795

PSA 37.66

MR 64.75

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.94752

PM7_Total_Energy_ev -1957.14667

PM7_Electronic_Energy_ev -11498.99115

PM7_Dipole_Debye 1.90227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 217.23

PM7_COSMO_Volue_cubic_ang 230.97

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 3.1805341199408366

OPENEYE_Name (4~{a}~{R})-4~{a}~{H}-phenothiazine

SMILES c1ccc2c(c1)N=C3C=CC=CC3S2

Canonical_SMILES C1=C[C@@H]2C(=Nc3c(S2)cccc3)C=C1

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

InChI_3D 1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,11H/t11-/m1/s1

AuxInfo 1/0/N:7,1,9,2,8,3,10,4,11,5,12,6,13,14/rA:23cCCCCCCCCCCCCNSHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;s10s11;s5d11;s6s12;s1;s2;s3;s4;s7;s8;s9;s10;s12;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0057,0;5.2154,.0028,0;4.3415,.5094,0;5.2158,-1.0053,0;4.3422,-1.5068,0;3.4735,.0022,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;5.6486,.2525,0;4.3406,1.0094,0;5.6486,-1.2557,0;4.3417,-2.0068,0;3.4731,-1.5059,0;

Duplicates ChEBI37933_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37933_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37933_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37933_s0_t0.sdf

Formula	C₁₂H₉NS
MW	199.27
InChIKey	UTOHXUCINHSOMQ-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	1
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	3.05
logP	2.795
PSA	37.66
MR	64.75
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.94752
PM7_Total_Energy_ev	-1957.14667
PM7_Electronic_Energy_ev	-11498.99115
PM7_Dipole_Debye	1.90227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	217.23
PM7_COSMO_Volue_cubic_ang	230.97
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	3.1805341199408366
OPENEYE_Name	(4~{a}~{R})-4~{a}~{H}-phenothiazine
SMILES	c1ccc2c(c1)N=C3C=CC=CC3S2
Canonical_SMILES	C1=C[C@@H]2C(=Nc3c(S2)cccc3)C=C1
InChI	1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,11H
InChI_3D	1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,11H/t11-/m1/s1
AuxInfo	1/0/N:7,1,9,2,8,3,10,4,11,5,12,6,13,14/rA:23cCCCCCCCCCCCCNSHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;s10s11;s5d11;s6s12;s1;s2;s3;s4;s7;s8;s9;s10;s12;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0057,0;5.2154,.0028,0;4.3415,.5094,0;5.2158,-1.0053,0;4.3422,-1.5068,0;3.4735,.0022,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;5.6486,.2525,0;4.3406,1.0094,0;5.6486,-1.2557,0;4.3417,-2.0068,0;3.4731,-1.5059,0;
Duplicates	ChEBI37933_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37933_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37933_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37933_s0_t0.sdf