CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193842 (2536395)

Formula C₁₉H₁₇Cl₂N₃O₂S

MW 422.33

InChIKey DQABYHMQIZTQLO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.4155

PSA 80.89

MR 115.678

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.7446

PM7_Total_Energy_ev -4420.58778

PM7_Electronic_Energy_ev -36100.75572

PM7_Dipole_Debye 2.85028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 380.34

PM7_COSMO_Volue_cubic_ang 476.05

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 2.8208798829328403

OPENEYE_Name (2~{S})-1-(3,4-dichlorophenyl)-4-prop-2-ynoyl-~{N}-(2-thienylmethyl)piperazine-2-carboxamide

SMILES C#CC(=O)N1CCN(C(C1)C(=O)NCc2cccs2)c3ccc(c(c3)Cl)Cl

Canonical_SMILES C#CC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)c1ccc(c(c1)Cl)Cl

InChI 1/C19H17Cl2N3O2S/c1-2-18(25)23-7-8-24(13-5-6-15(20)16(21)10-13)17(12-23)19(26)22-11-14-4-3-9-27-14/h1,3-6,9-10,17H,7-8,11-12H2,(H,22,26)/f/h22H

InChI_3D 1S/C19H17Cl2N3O2S/c1-2-18(25)23-7-8-24(13-5-6-15(20)16(21)10-13)17(12-23)19(26)22-11-14-4-3-9-27-14/h1,3-6,9-10,17H,7-8,11-12H2,(H,22,26)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,6,4,5,16,15,8,7,19,17,9,12,10,11,18,13,14,26,27,22,21,20,23,24,25/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOSClClHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s3;;d3;s4d7;s5;s7d10;d6;s2;;;s15;;s14s17;s12;s9s15s18;s13s16s17;s14s19;d13;d14;s8s12;s10;s11;s1;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;/rC:-.8647,-2.4976,0;.0014,-1.9976,0;4.947,-.93,0;1.7327,3.7639,0;1.7371,4.7639,0;4.1005,-.3948,0;-.0024,3.7665,0;5.7147,-.2893,0;.8674,3.2626,0;.8673,5.2678,0;-.0069,4.7716,0;4.3456,.5763,0;.8674,-1.4976,0;2.0804,1.9435,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;1.7334,-1.9976,0;1.4406,2.712,0;5.348,.6415,0;.8717,6.2677,0;-.8722,5.2729,0;-1.2977,-2.7476,0;4.9799,-1.4289,0;2.1654,3.5132,0;2.1708,5.0126,0;3.6362,-.5803,0;-.435,3.5158,0;6.1992,-.413,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.3215,1.0249,0;4.09,1.6647,0;3.2387,2.5825,0;

Duplicates CHEMBL5193842

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193842.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193842.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193842.sdf

Formula	C₁₉H₁₇Cl₂N₃O₂S
MW	422.33
InChIKey	DQABYHMQIZTQLO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.4155
PSA	80.89
MR	115.678
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.7446
PM7_Total_Energy_ev	-4420.58778
PM7_Electronic_Energy_ev	-36100.75572
PM7_Dipole_Debye	2.85028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	380.34
PM7_COSMO_Volue_cubic_ang	476.05
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	2.8208798829328403
OPENEYE_Name	(2~{S})-1-(3,4-dichlorophenyl)-4-prop-2-ynoyl-~{N}-(2-thienylmethyl)piperazine-2-carboxamide
SMILES	C#CC(=O)N1CCN(C(C1)C(=O)NCc2cccs2)c3ccc(c(c3)Cl)Cl
Canonical_SMILES	C#CC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)c1ccc(c(c1)Cl)Cl
InChI	1/C19H17Cl2N3O2S/c1-2-18(25)23-7-8-24(13-5-6-15(20)16(21)10-13)17(12-23)19(26)22-11-14-4-3-9-27-14/h1,3-6,9-10,17H,7-8,11-12H2,(H,22,26)/f/h22H
InChI_3D	1S/C19H17Cl2N3O2S/c1-2-18(25)23-7-8-24(13-5-6-15(20)16(21)10-13)17(12-23)19(26)22-11-14-4-3-9-27-14/h1,3-6,9-10,17H,7-8,11-12H2,(H,22,26)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,6,4,5,16,15,8,7,19,17,9,12,10,11,18,13,14,26,27,22,21,20,23,24,25/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOSClClHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s3;;d3;s4d7;s5;s7d10;d6;s2;;;s15;;s14s17;s12;s9s15s18;s13s16s17;s14s19;d13;d14;s8s12;s10;s11;s1;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;/rC:-.8647,-2.4976,0;.0014,-1.9976,0;4.947,-.93,0;1.7327,3.7639,0;1.7371,4.7639,0;4.1005,-.3948,0;-.0024,3.7665,0;5.7147,-.2893,0;.8674,3.2626,0;.8673,5.2678,0;-.0069,4.7716,0;4.3456,.5763,0;.8674,-1.4976,0;2.0804,1.9435,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;1.7334,-1.9976,0;1.4406,2.712,0;5.348,.6415,0;.8717,6.2677,0;-.8722,5.2729,0;-1.2977,-2.7476,0;4.9799,-1.4289,0;2.1654,3.5132,0;2.1708,5.0126,0;3.6362,-.5803,0;-.435,3.5158,0;6.1992,-.413,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.3215,1.0249,0;4.09,1.6647,0;3.2387,2.5825,0;
Duplicates	CHEMBL5193842
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193842.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193842.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193842.sdf