CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101416 (1495)

Formula C₂₁H₁₉Cl₃N₂O₂S

MW 469.81

InChIKey JAUMKMDGCWUQCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 5.3777

PSA 65.92

MR 127.685

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.47438

PM7_Total_Energy_ev -4776.28506

PM7_Electronic_Energy_ev -36778.70785

PM7_Dipole_Debye 2.13426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 449.63

PM7_COSMO_Volue_cubic_ang 512.06

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -5.24

PM7_Electronigativity_ev 5.24

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 3.524724005134788

OPENEYE_Name (~{E})-1-(4-acetylpiperazin-1-yl)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanyl-phenyl]prop-2-en-1-one

SMILES c1cc(c(cc1C=CC(=O)N2CCN(CC2)C(=O)C)Cl)Sc3ccc(cc3Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)Sc1ccc(cc1Cl)/C=C/C(=O)N1CCN(CC1)C(=O)C

InChI 1/C21H19Cl3N2O2S/c1-14(27)25-8-10-26(11-9-25)21(28)7-3-15-2-5-19(17(23)12-15)29-20-6-4-16(22)13-18(20)24/h2-7,12-13H,8-11H2,1H3

InChI_3D 1S/C21H19Cl3N2O2S/c1-14(27)25-8-10-26(11-9-25)21(28)7-3-15-2-5-19(17(23)12-15)29-20-6-4-16(22)13-18(20)24/h2-7,12-13H,8-11H2,1H3/b7-3+

AuxInfo 1/0/N:21,1,13,4,2,3,14,19,20,17,18,5,6,16,7,10,11,12,8,9,15,27,28,29,23,22,25,24,26/E:(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOSClClClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s3;s4d6;s5d8;s6d9;s7;w13;s14;;;;s17;s18;s16;s15s17s18;s16s19s20;d15;d16;s8s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-.8661,-4.4976,0;-1.73,-5.0014,0;-3.2343,-6.8779,0;-3.2299,-7.8779,0;-1.7359,-2.9963,0;-4.9649,-7.8906,0;-.8647,-3.4976,0;-2.6012,-4.5001,0;-4.1085,-6.3817,0;-4.0907,-8.3868,0;-2.6086,-3.495,0;-4.9783,-6.8856,0;.0014,-2.9976,0;.0014,-1.9976,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,3.0126,0;-4.1129,-5.3817,0;-4.0819,-9.3868,0;-3.4754,-2.9962,0;-5.8479,-6.3919,0;-.4327,-4.747,0;-1.7285,-5.5014,0;-2.8028,-6.6254,0;-2.795,-8.1247,0;-1.7352,-2.4963,0;-5.3954,-8.1451,0;.4344,-3.2476,0;-.4316,-1.7476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;

Duplicates CHEMBL101416

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101416.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101416.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101416.sdf

Formula	C₂₁H₁₉Cl₃N₂O₂S
MW	469.81
InChIKey	JAUMKMDGCWUQCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	5.3777
PSA	65.92
MR	127.685
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.47438
PM7_Total_Energy_ev	-4776.28506
PM7_Electronic_Energy_ev	-36778.70785
PM7_Dipole_Debye	2.13426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	449.63
PM7_COSMO_Volue_cubic_ang	512.06
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-5.24
PM7_Electronigativity_ev	5.24
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	3.524724005134788
OPENEYE_Name	(~{E})-1-(4-acetylpiperazin-1-yl)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanyl-phenyl]prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)N2CCN(CC2)C(=O)C)Cl)Sc3ccc(cc3Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)Sc1ccc(cc1Cl)/C=C/C(=O)N1CCN(CC1)C(=O)C
InChI	1/C21H19Cl3N2O2S/c1-14(27)25-8-10-26(11-9-25)21(28)7-3-15-2-5-19(17(23)12-15)29-20-6-4-16(22)13-18(20)24/h2-7,12-13H,8-11H2,1H3
InChI_3D	1S/C21H19Cl3N2O2S/c1-14(27)25-8-10-26(11-9-25)21(28)7-3-15-2-5-19(17(23)12-15)29-20-6-4-16(22)13-18(20)24/h2-7,12-13H,8-11H2,1H3/b7-3+
AuxInfo	1/0/N:21,1,13,4,2,3,14,19,20,17,18,5,6,16,7,10,11,12,8,9,15,27,28,29,23,22,25,24,26/E:(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOSClClClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s3;s4d6;s5d8;s6d9;s7;w13;s14;;;;s17;s18;s16;s15s17s18;s16s19s20;d15;d16;s8s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-.8661,-4.4976,0;-1.73,-5.0014,0;-3.2343,-6.8779,0;-3.2299,-7.8779,0;-1.7359,-2.9963,0;-4.9649,-7.8906,0;-.8647,-3.4976,0;-2.6012,-4.5001,0;-4.1085,-6.3817,0;-4.0907,-8.3868,0;-2.6086,-3.495,0;-4.9783,-6.8856,0;.0014,-2.9976,0;.0014,-1.9976,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,3.0126,0;-4.1129,-5.3817,0;-4.0819,-9.3868,0;-3.4754,-2.9962,0;-5.8479,-6.3919,0;-.4327,-4.747,0;-1.7285,-5.5014,0;-2.8028,-6.6254,0;-2.795,-8.1247,0;-1.7352,-2.4963,0;-5.3954,-8.1451,0;.4344,-3.2476,0;-.4316,-1.7476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;
Duplicates	CHEMBL101416
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101416.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101416.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101416.sdf