CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188898 (2530908)

Formula C₁₇H₁₇ClN₂OS

MW 332.85

InChIKey KFBCKSNBVRTFGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 4.486

PSA 48.85

MR 95.279

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.4399

PM7_Total_Energy_ev -3428.90751

PM7_Electronic_Energy_ev -25507.10596

PM7_Dipole_Debye 4.93867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.76

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 337.93

PM7_COSMO_Volue_cubic_ang 382.15

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 7.76

PM7_Energy_Gap_ev 7.205

PM7_Global_Hardness_ev 3.6025

PM7_Global_Softness_ev 0.2775850104094379

PM7_Chemical_Potential_ev -4.1575

PM7_Electronigativity_ev 4.1575

PM7_Back_Donation_Energy_ev -0.900625

PM7_Electrophilicity_ev 2.3990015614156834

OPENEYE_Name 3-(2-chlorophenothiazin-10-yl)-~{N},~{N}-dimethyl-propanamide

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC(=O)N(C)C

Canonical_SMILES Clc1ccc2c(c1)N(CCC(=O)N(C)C)c1c(S2)cccc1

InChI 1/C17H17ClN2OS/c1-19(2)17(21)9-10-20-13-5-3-4-6-15(13)22-16-8-7-12(18)11-14(16)20/h3-8,11H,9-10H2,1-2H3

InChI_3D 1S/C17H17ClN2OS/c1-19(2)17(21)9-10-20-13-5-3-4-6-15(13)22-16-8-7-12(18)11-14(16)20/h3-8,11H,9-10H2,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,6,5,16,17,7,12,8,9,10,11,13,22,19,18,20,21/E:(1,2)/rA:39nCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s13;s16;s8s9s17;s13s14s15;d13;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;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;2.5932,3.5067,0;.8611,3.5021,0;1.7232,5.0044,0;2.5959,2.5067,0;2.5985,1.5067,0;2.6012,.5067,0;1.7258,4.0044,0;3.4579,4.009,0;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;1.1123,3.0697,0;.61,3.9344,0;.4288,3.2509,0;1.2232,5.003,0;2.2232,5.0057,0;1.7218,5.5044,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;

Duplicates CHEMBL5188898

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188898.sdf

Formula	C₁₇H₁₇ClN₂OS
MW	332.85
InChIKey	KFBCKSNBVRTFGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	4.486
PSA	48.85
MR	95.279
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.4399
PM7_Total_Energy_ev	-3428.90751
PM7_Electronic_Energy_ev	-25507.10596
PM7_Dipole_Debye	4.93867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.76
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	337.93
PM7_COSMO_Volue_cubic_ang	382.15
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	7.76
PM7_Energy_Gap_ev	7.205
PM7_Global_Hardness_ev	3.6025
PM7_Global_Softness_ev	0.2775850104094379
PM7_Chemical_Potential_ev	-4.1575
PM7_Electronigativity_ev	4.1575
PM7_Back_Donation_Energy_ev	-0.900625
PM7_Electrophilicity_ev	2.3990015614156834
OPENEYE_Name	3-(2-chlorophenothiazin-10-yl)-~{N},~{N}-dimethyl-propanamide
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCC(=O)N(C)C
Canonical_SMILES	Clc1ccc2c(c1)N(CCC(=O)N(C)C)c1c(S2)cccc1
InChI	1/C17H17ClN2OS/c1-19(2)17(21)9-10-20-13-5-3-4-6-15(13)22-16-8-7-12(18)11-14(16)20/h3-8,11H,9-10H2,1-2H3
InChI_3D	1S/C17H17ClN2OS/c1-19(2)17(21)9-10-20-13-5-3-4-6-15(13)22-16-8-7-12(18)11-14(16)20/h3-8,11H,9-10H2,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,6,5,16,17,7,12,8,9,10,11,13,22,19,18,20,21/E:(1,2)/rA:39nCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;;s13;s16;s8s9s17;s13s14s15;d13;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;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;2.5932,3.5067,0;.8611,3.5021,0;1.7232,5.0044,0;2.5959,2.5067,0;2.5985,1.5067,0;2.6012,.5067,0;1.7258,4.0044,0;3.4579,4.009,0;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;1.1123,3.0697,0;.61,3.9344,0;.4288,3.2509,0;1.2232,5.003,0;2.2232,5.0057,0;1.7218,5.5044,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;
Duplicates	CHEMBL5188898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188898.sdf