CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3651_p0 (1425)

Formula C₁₈H₁₈ClNS

MW 315.86

InChIKey WSPOMRSOLSGNFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 5.188

PSA 28.54

MR 92.277

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.48384

PM7_Total_Energy_ev -3083.21908

PM7_Electronic_Energy_ev -22823.3527

PM7_Dipole_Debye 2.56069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 335.37

PM7_COSMO_Volue_cubic_ang 379.53

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 2.632739100817439

OPENEYE_Name (3~{E})-3-(2-chlorothioxanthen-9-ylidene)-~{N},~{N}-dimethyl-propan-1-amine

SMILES c1ccc2c(c1)C(=CCCN(C)C)c3cc(ccc3S2)Cl

Canonical_SMILES CN(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

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/b14-7+

AuxInfo 1/0/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)/rA:39nCCCCCCCCCCCCCCCCCCNSClHHHHHHHHHHHHHHHHHH/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;/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;2.5985,1.5067,0;-.8682,2.4974,0;-.0062,3.9997,0;1.7312,2.0044,0;.8638,2.5021,0;-.0035,2.9997,0;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;3.0309,1.7579,0;-.6171,2.0651,0;-1.1194,2.9298,0;-1.3006,2.2463,0;-.5062,3.9984,0;.4938,4.0011,0;-.0076,4.4997,0;1.4823,1.5707,0;1.98,2.4381,0;.615,2.0684,0;1.1127,2.9357,0;

Duplicates ChEBI3651_p0;ChEBI50931_p0;ChEBI50932_p0;ChEBI180502_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3651_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3651_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3651_p0.sdf

Formula	C₁₈H₁₈ClNS
MW	315.86
InChIKey	WSPOMRSOLSGNFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	5.188
PSA	28.54
MR	92.277
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.48384
PM7_Total_Energy_ev	-3083.21908
PM7_Electronic_Energy_ev	-22823.3527
PM7_Dipole_Debye	2.56069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	335.37
PM7_COSMO_Volue_cubic_ang	379.53
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	2.632739100817439
OPENEYE_Name	(3~{E})-3-(2-chlorothioxanthen-9-ylidene)-~{N},~{N}-dimethyl-propan-1-amine
SMILES	c1ccc2c(c1)C(=CCCN(C)C)c3cc(ccc3S2)Cl
Canonical_SMILES	CN(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
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/b14-7+
AuxInfo	1/0/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)/rA:39nCCCCCCCCCCCCCCCCCCNSClHHHHHHHHHHHHHHHHHH/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;/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;2.5985,1.5067,0;-.8682,2.4974,0;-.0062,3.9997,0;1.7312,2.0044,0;.8638,2.5021,0;-.0035,2.9997,0;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;3.0309,1.7579,0;-.6171,2.0651,0;-1.1194,2.9298,0;-1.3006,2.2463,0;-.5062,3.9984,0;.4938,4.0011,0;-.0076,4.4997,0;1.4823,1.5707,0;1.98,2.4381,0;.615,2.0684,0;1.1127,2.9357,0;
Duplicates	ChEBI3651_p0;ChEBI50931_p0;ChEBI50932_p0;ChEBI180502_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3651_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3651_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3651_p0.sdf