CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3651_p7 (1426)

Formula C₁₈H₁₉ClNS

MW 316.87

InChIKey WSPOMRSOLSGNFJ-XHTWKBAMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 3.7709

PSA 29.74

MR 93.5347

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.43069

PM7_Total_Energy_ev -3090.33194

PM7_Electronic_Energy_ev -23598.5761

PM7_Dipole_Debye 20.73063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.823

PM7_LUMO_Energy_ev -4.007

PM7_COSMO_Area_square_ang 327.61

PM7_COSMO_Volue_cubic_ang 387.27

PM7_Electron_Affinity_ev 4.007

PM7_Ionization_Energy_ev 10.823

PM7_Energy_Gap_ev 6.816

PM7_Global_Hardness_ev 3.408

PM7_Global_Softness_ev 0.2934272300469484

PM7_Chemical_Potential_ev -7.415

PM7_Electronigativity_ev 7.415

PM7_Back_Donation_Energy_ev -0.852

PM7_Electrophilicity_ev 8.066640991784038

OPENEYE_Name [(3~{E})-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)C(=CCC[NH+](C)C)c3cc(ccc3S2)Cl

Canonical_SMILES C[NH+](CC/C=C/1c2ccccc2Sc2c1cc(Cl)cc2)C

InChI 1/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/p+1/fC18H19ClNS/h20H/q+1

InChI_3D 1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/p+1/b14-7+

AuxInfo 1/1/N:15,16,1,2,17,3,14,4,6,5,18,7,12,13,8,9,10,11,21,19,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCN+SClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8s9;w13;;;s14;s17;s15s16s18;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.6012,.5067,0;2.5965,2.2567,0;-.5032,2.8824,0;-.8729,4.2474,0;1.7292,2.7544,0;.8618,3.2521,0;-.0056,3.7497,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.0289,2.5078,0;-.0696,2.6335,0;-.9369,3.1312,0;-.7521,2.4487,0;-.6241,4.6811,0;-1.1218,3.8138,0;-1.3066,4.4963,0;1.4803,2.3207,0;1.978,3.1881,0;.613,2.8184,0;1.1106,3.6857,0;.2433,4.1834,0;

Duplicates ChEBI3651_p7;ChEBI50931_p7;ChEBI50932_p7;ChEBI180502_m1_p7;ChEBI180503

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3651_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3651_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3651_p7.sdf

Formula	C₁₈H₁₉ClNS
MW	316.87
InChIKey	WSPOMRSOLSGNFJ-XHTWKBAMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	3.7709
PSA	29.74
MR	93.5347
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.43069
PM7_Total_Energy_ev	-3090.33194
PM7_Electronic_Energy_ev	-23598.5761
PM7_Dipole_Debye	20.73063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.823
PM7_LUMO_Energy_ev	-4.007
PM7_COSMO_Area_square_ang	327.61
PM7_COSMO_Volue_cubic_ang	387.27
PM7_Electron_Affinity_ev	4.007
PM7_Ionization_Energy_ev	10.823
PM7_Energy_Gap_ev	6.816
PM7_Global_Hardness_ev	3.408
PM7_Global_Softness_ev	0.2934272300469484
PM7_Chemical_Potential_ev	-7.415
PM7_Electronigativity_ev	7.415
PM7_Back_Donation_Energy_ev	-0.852
PM7_Electrophilicity_ev	8.066640991784038
OPENEYE_Name	[(3~{E})-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)C(=CCC[NH+](C)C)c3cc(ccc3S2)Cl
Canonical_SMILES	C[NH+](CC/C=C/1c2ccccc2Sc2c1cc(Cl)cc2)C
InChI	1/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/p+1/fC18H19ClNS/h20H/q+1
InChI_3D	1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/p+1/b14-7+
AuxInfo	1/1/N:15,16,1,2,17,3,14,4,6,5,18,7,12,13,8,9,10,11,21,19,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCN+SClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8s9;w13;;;s14;s17;s15s16s18;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;2.6012,.5067,0;2.5965,2.2567,0;-.5032,2.8824,0;-.8729,4.2474,0;1.7292,2.7544,0;.8618,3.2521,0;-.0056,3.7497,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.0289,2.5078,0;-.0696,2.6335,0;-.9369,3.1312,0;-.7521,2.4487,0;-.6241,4.6811,0;-1.1218,3.8138,0;-1.3066,4.4963,0;1.4803,2.3207,0;1.978,3.1881,0;.613,2.8184,0;1.1106,3.6857,0;.2433,4.1834,0;
Duplicates	ChEBI3651_p7;ChEBI50931_p7;ChEBI50932_p7;ChEBI180502_m1_p7;ChEBI180503
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3651_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3651_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3651_p7.sdf