CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3647_p0 (1421)

Formula C₁₇H₁₉ClN₂S

MW 318.86

InChIKey ZPEIMTDSQAKGNT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.9594

PSA 31.78

MR 95.079

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.26925

PM7_Total_Energy_ev -3160.22536

PM7_Electronic_Energy_ev -24058.34934

PM7_Dipole_Debye 4.2374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.655

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 326.07

PM7_COSMO_Volue_cubic_ang 381.27

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 7.655

PM7_Energy_Gap_ev 7.189

PM7_Global_Hardness_ev 3.5945

PM7_Global_Softness_ev 0.2782028098483795

PM7_Chemical_Potential_ev -4.0605

PM7_Electronigativity_ev 4.0605

PM7_Back_Donation_Energy_ev -0.898625

PM7_Electrophilicity_ev 2.2934567046877175

OPENEYE_Name 3-(2-chlorophenothiazin-10-yl)-~{N},~{N}-dimethyl-propan-1-amine

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

Canonical_SMILES CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C

InChI 1/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3

InChI_3D 1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,15,3,4,6,5,17,16,7,12,8,9,10,11,21,19,18,20/E:(1,2)/rA:40nCCCCCCCCCCCCCCCCCNNSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s15;s15;s8s9s16;s13s14s17;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/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;3.4552,5.009,0;1.7232,5.0044,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;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;3.204,5.4413,0;3.7064,4.5767,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;

Duplicates ChEBI3647_p0;ChEBI3649_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3647_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3647_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3647_p0.sdf

Formula	C₁₇H₁₉ClN₂S
MW	318.86
InChIKey	ZPEIMTDSQAKGNT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.9594
PSA	31.78
MR	95.079
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.26925
PM7_Total_Energy_ev	-3160.22536
PM7_Electronic_Energy_ev	-24058.34934
PM7_Dipole_Debye	4.2374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.655
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	326.07
PM7_COSMO_Volue_cubic_ang	381.27
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	7.655
PM7_Energy_Gap_ev	7.189
PM7_Global_Hardness_ev	3.5945
PM7_Global_Softness_ev	0.2782028098483795
PM7_Chemical_Potential_ev	-4.0605
PM7_Electronigativity_ev	4.0605
PM7_Back_Donation_Energy_ev	-0.898625
PM7_Electrophilicity_ev	2.2934567046877175
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)-~{N},~{N}-dimethyl-propan-1-amine
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN(C)C
Canonical_SMILES	CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C
InChI	1/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
InChI_3D	1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,15,3,4,6,5,17,16,7,12,8,9,10,11,21,19,18,20/E:(1,2)/rA:40nCCCCCCCCCCCCCCCCCNNSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s15;s15;s8s9s16;s13s14s17;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/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;3.4552,5.009,0;1.7232,5.0044,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;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;3.204,5.4413,0;3.7064,4.5767,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;
Duplicates	ChEBI3647_p0;ChEBI3649_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3647_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3647_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3647_p0.sdf